property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4881440872512385084442156
|
4881440872512385084442156517133453365839456351763574744024101287333012999245624249292822152319359453495414967468603701178844482100369017000179766056904755
| 2025-04-16T16:28:19
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.987541
|
[
[
-0.08196657236477539,
-0.01533169490087762,
-0.8132177843650237
],
[
-0.05125035982046965,
-0.13687082267782505,
0.1541091459266878
],
[
-0.20005233035275638,
0.22673225351782034,
0.5155815978080112
],
[
6.15101859507865,
-1.7390614491886742,
-3.783631341632349
],
[
1.1106348947742926,
-0.19791166503699148,
0.8702300599363019
],
[
-0.1801676862073309,
0.5282846483286876,
-0.23550646425924926
],
[
-0.08497232845933399,
0.22592833665594805,
-0.40158982822219813
],
[
0.1247059045271666,
0.06618236027772835,
0.22644619382223916
],
[
-0.7134406659569562,
0.07300050774618168,
0.012995265431776195
],
[
0.11396029689673734,
-0.07707320595992409,
-0.4790244585324365
],
[
0.22078152340166576,
0.9949275126069694,
-0.23641639395993388
],
[
-0.3565780949820208,
-0.07418984123742589,
0.29705705207053296
],
[
-0.3514390233670625,
-1.2491689535578077,
1.2063360060640769
],
[
0.11582201285208926,
-0.09161047805151332,
-0.10379218562734879
],
[
-0.2635610522234922,
-0.0029904932281375257,
0.15739164725939142
],
[
0.20602269620506614,
-0.009805587579078904,
-0.5444998670012517
],
[
-0.04446131492936941,
0.12089616082113205,
-0.08651758687977694
],
[
0.24207590782285568,
-0.7987803263585104,
-0.834646092343671
],
[
0.05824624117787972,
0.4235754471557334,
-0.20276421980508344
],
[
0.21604757218069964,
0.8354950386071364,
-0.2924612367295809
],
[
-0.3833539763787611,
-0.10126065324159125,
1.208745707632326
],
[
0.96227772155796,
0.006850667795891034,
-0.33292733786691225
],
[
-1.094859583531614,
1.159986495779615,
-0.4542226706730516
],
[
-1.2291992765521946,
-1.4004947039519735,
0.4180362429938412
],
[
0.3692370712207535,
-0.5011894603649216,
-0.18671464228152676
],
[
0.5449143426697591,
0.36354523295237334,
2.059988282820426
],
[
0.04379129713470722,
0.03418202882123972,
-0.28599238549669076
],
[
-0.3324097745835902,
0.7367721246684549,
-0.7759055726654903
],
[
-0.20631599957160698,
-0.4513617226903603,
-0.1371913945743009
],
[
-0.4254896375478947,
-0.19662194057928756,
-0.07853394853651395
],
[
-0.4859559332602655,
0.8251754986956609,
-0.7041455013935066
],
[
0.5284740912770506,
-1.1602165163468177,
1.2405969179722625
],
[
-0.13100304647196576,
0.42370211071539965,
-0.34480988346479585
],
[
-0.7686652677542549,
1.1365066152841852,
-0.8102704483951207
],
[
0.6204030513905932,
-0.5672001576139152,
0.5363776220209965
],
[
1.452722439614528,
-0.5201238611412674,
1.2323947177764518
],
[
-0.9220071206235206,
0.3018613746568967,
-0.8085065056708929
],
[
-0.19836871291893396,
-0.21883428478117786,
0.20543215198442671
],
[
2.0944114371755047,
1.1178755752026548,
0.013089087569649611
],
[
-0.44271085027722534,
-0.13080283325701428,
0.04589868836764154
],
[
-0.5501371981422865,
-0.4163370552049356,
-0.44272358520588473
],
[
-0.42668581742386263,
-0.17578962726190023,
0.1615393155627696
],
[
0.8109252278136093,
2.006571409588607,
0.22211310441335236
],
[
1.3631151930525247,
-0.805287681702625,
0.5409713720177493
],
[
-2.844066155810763,
-0.18891942850731952,
-0.9204342644153718
],
[
0.8889100179264883,
0.031034395281088673,
0.5137979023386684
],
[
1.0298064141397387,
-0.9208336486491899,
-0.6293536082402916
],
[
-0.8521202240215437,
0.4398862594274012,
-0.6674620604696997
],
[
-0.31450293832971243,
0.18595757254183404,
0.23409080822816317
],
[
0.24213081495757566,
0.08788474949982901,
-0.46256576870455784
],
[
0.4141847978387243,
-0.24698514662917498,
-0.28299966637717644
],
[
2.160886937551458,
1.179432606670149,
1.168578923577847
],
[
-1.562930675501325,
-0.8182888193515052,
-2.3564564124689262
],
[
-0.4182379773252714,
-0.5099760305178828,
1.2374615812574559
],
[
-0.40686289414421767,
0.1088168741811537,
1.03236899471695
],
[
0.5022162847376898,
-0.9576322372740977,
0.71330522128302
],
[
0.9862361714205391,
0.1321522050728836,
-0.8908889823019419
],
[
0.16745777025396064,
-0.4375937192028185,
0.6953587706933679
],
[
-0.5444945226850366,
-0.5922906610001573,
0.2771090271647795
],
[
-0.1882985952928964,
0.604148626553045,
0.041583210167789715
],
[
-0.7315606353918699,
0.9680486007393251,
-0.7886872015055892
],
[
0.014023651738102095,
-0.10595721873929853,
0.29226377730689507
],
[
0.732258463223049,
-0.43155836983954393,
0.2086060907714475
],
[
-0.30532716372244467,
0.1677412884060871,
0.08463039018255179
],
[
0.4944411862935016,
0.10770967825862404,
0.04346583535216277
],
[
0.398017073919327,
1.1439642058339636,
-0.42592593402685497
],
[
-0.2299249654400593,
0.15919606419919186,
-0.2433089264732234
],
[
-0.30042887477786157,
-0.2828043729808182,
-0.07814100795890629
],
[
0.9361014811482071,
-0.047143933093750034,
0.6017984471705855
],
[
-0.6104544081129069,
-0.4933182540264341,
-0.9839803420768418
],
[
0.9360307233811279,
1.5145373669930682,
-1.144754481628022
],
[
-2.2499025242259942,
-1.0431276338801463,
1.3766141466818893
],
[
1.0433229599301679,
-0.6254354108341184,
-0.1888968593837509
],
[
0.26289456102445874,
-0.12680716231369105,
-0.5230795292375708
],
[
0.00940263593255287,
-1.4951643867024744,
-0.33598187037091953
],
[
-0.2144594558272683,
0.19488788412033034,
0.44062780507136706
],
[
0.3297006362023902,
0.5733400884970972,
0.20887907539604397
],
[
-0.059805325703561646,
0.20005754949659588,
1.7914619662679288
],
[
-0.09546068508856612,
-0.27640535977015956,
-0.6580275899366369
],
[
0.14180920759971508,
0.6526054192248969,
-0.8131374427477867
],
[
-0.22869024335692645,
2.4708545841050134,
-0.5749372607997975
],
[
-1.9871548339364635,
-2.3274503593443714,
-0.7951089552715482
],
[
1.760556536629764,
-0.38074284796774366,
1.0191335126116279
],
[
-0.31182518011887567,
0.20988997838684922,
0.7287630001410415
],
[
-0.679061901535899,
0.41386180957116947,
-0.022206986279982105
],
[
0.7972598466261812,
0.00044513201600240664,
0.10210981991728348
],
[
-0.5756029655897748,
0.12225838457462071,
0.10288466413432733
],
[
0.5848519061717848,
-0.1267566171641508,
-1.5222950964095567
],
[
0.040023581414387305,
0.09242380461067284,
0.4378953927917004
],
[
0.4587417063671973,
-0.40046964974739624,
-0.39252320664768997
],
[
-0.6186055624696746,
-0.22247000895244798,
-0.023612135994924188
],
[
0.511354142999671,
0.49731793048578016,
0.9503136288784386
],
[
-0.8700437925566878,
0.0652636793952983,
-0.3149985828415919
],
[
1.630721813737893,
-0.20118660704665753,
-1.2486225298784681
],
[
-0.3707228319456542,
-0.16276021426180207,
-0.07913834335263978
],
[
-0.7786441020647352,
-0.30935443524835804,
1.001936215969474
],
[
-0.41377287731936463,
0.9311570144815406,
0.07715962115852168
],
[
-0.4256978236989513,
-2.1802519693961937,
0.17870764568450045
],
[
0.8573575505091589,
0.9189399865266454,
0.4827789794516732
],
[
1.0814183452520072,
0.5700021875035867,
0.849877396278089
],
[
-0.7659305452279148,
0.22494528179760012,
-0.5590864760568418
],
[
0.1278944585496211,
-0.9129650301135134,
0.052750743944219816
],
[
-0.9392813057580249,
0.9971209081465723,
0.013102682378107387
],
[
0.14098535023416411,
-0.055468121933107975,
-0.31389044812624434
],
[
-0.4096105039829789,
-0.3143900328468201,
-0.9469902206691245
],
[
0.4129827158131276,
0.1805068380381842,
0.27896294161575824
],
[
-0.6760550950818398,
0.31873818920014857,
0.19044858050837463
],
[
0.5389921137593265,
-0.5550041314067536,
0.11310035451217947
],
[
-0.6406471851567865,
-0.8829751003467525,
-0.19734403552452318
],
[
0.2921325830514558,
0.5874904663810533,
0.018561025185289622
],
[
-0.4604351797650377,
1.0925962411242354,
1.2149253698602422
],
[
0.0394379678968955,
0.5179228681826864,
0.24146337136003135
],
[
-0.5677342817467717,
-1.1104858825032842,
-0.19040297694653638
],
[
-0.00825028271491576,
0.06830859811662317,
-0.3015278011601784
],
[
0.8247610992190344,
-0.5899906893460513,
1.0436638424051723
],
[
-0.3184292202386735,
-0.16975374727659823,
-0.3275804528968858
],
[
0.25073670422847366,
0.036202618453894914,
-0.39020783334909415
],
[
0.19865716449534665,
0.5926344442089119,
-0.4036368319472672
],
[
0.663634898755471,
0.9801887728555329,
-0.4593016785956383
],
[
0.04404751954551266,
-0.5475639452594764,
-0.9964405445829437
],
[
0.6212210610292874,
-0.4188410142932346,
0.5238601123359272
],
[
-0.295384751852158,
-0.032814583202772994,
-0.20669385143566416
],
[
-1.5804479834854028,
-1.8000866531642925,
-0.33353358033614916
],
[
-0.1732294059118572,
0.7712526242984414,
-0.39746802978351337
],
[
0.9631012823194033,
0.1129840149523709,
-0.3074507266820933
],
[
-0.6349626068861978,
-0.14281864117567497,
-0.08649869673559882
],
[
-0.028411059842300728,
-0.053720672029949575,
0.5365802978663832
],
[
0.5221781003738802,
0.6768471994810389,
0.03479459793772726
],
[
-0.2174810162948298,
-0.11030738057177703,
-0.952999841666913
],
[
-0.0020839595084287434,
-0.09796108764871175,
0.038332004650152726
],
[
1.7418705812500979,
0.13476059601846696,
0.22410892896358678
],
[
-0.8226736430475015,
-0.5533416327296248,
0.6051633445801708
],
[
-0.15554035598602545,
0.15004678531849605,
0.7187044636808958
],
[
-0.9315647907068089,
-0.8950320192274188,
-0.9700576200906427
],
[
-0.1884550906950611,
0.006922263673659746,
1.5453589529086147
],
[
0.129629304138773,
0.04831714383877482,
-0.3380898575332078
],
[
-1.5372526293103221,
0.48190687901983964,
0.4053964535033943
],
[
1.039854049718643,
0.08061502635916272,
-0.049280644595125614
],
[
2.0089422288073657,
-0.1608383747490293,
0.9799625047384631
],
[
-0.7271350925778267,
0.07928694473171884,
-0.009837117412065338
],
[
-0.9130370668157357,
-0.2565937890807639,
-2.110709549893315
],
[
0.26761319767737035,
-0.0797119076684,
0.7235961103261505
],
[
-0.009320158221513013,
0.549541247019244,
-3.924916759983619
],
[
2.167770128395925,
-0.09687995207057763,
3.3670924650195477
],
[
-1.296884423719059,
-1.0940894305575206,
0.6314489366658013
],
[
-5.707708977299928,
3.8791731275358217,
4.156920966477771
],
[
0.028386844429877642,
0.1350837774868626,
-0.05097470575890421
],
[
-1.301007035778186,
1.1809351160031478,
-0.8504126660102971
],
[
0.8682861900854038,
-0.7023876240872237,
0.5810253512714644
],
[
-0.06309415912579314,
-0.2795988825917021,
-0.18802543379429076
],
[
0.2300048743962585,
-0.09165417681632985,
0.250622329330736
],
[
-0.11125693549279032,
-0.6185866151815858,
0.8954889555426786
],
[
-0.04171603166411326,
0.4619089892491965,
-0.3730216008564979
],
[
-0.032242150880671394,
-0.5403776631129152,
-0.43914458861105965
],
[
-1.0269085539119054,
0.06816734653290928,
2.0342241887845365
],
[
0.49647424962551046,
0.028607653942910972,
0.296628693152876
],
[
0.42330524081365,
-0.022512194627908613,
-0.38505737376908467
],
[
0.6103647574805111,
0.12846051524397717,
-0.5972745460806186
],
[
-0.3760549656233168,
-0.33964315419708235,
-0.2792557170814102
],
[
-1.6212253855999914,
-0.4091596222011095,
0.30004416292338765
],
[
0.5562725847240024,
0.3877517499733664,
1.5107625110050553
],
[
0.11292204374183899,
0.17711573062158012,
0.7628455278081444
],
[
-1.4363248828864916,
-0.2833271662925341,
-1.2173800518495899
],
[
0.8126451914957444,
0.3096041459744878,
0.42307791417366386
],
[
1.461848950728537,
1.1300605944041695,
-1.1573403027765667
],
[
0.19201328418527058,
-0.37669924688907713,
-0.2326229117781875
]
] |
[] | null | null | null | null | null | null | 8.056421
| 1.199198
| null |
CO_4800855930157593803018991
|
4800855930157593803018991656840912282451861623159527537204844470857533118123372468698666667834286665808741386024700667248290934287600564962401387799787146
|
12714201692535037112301508402368806350798948766795305294382582712871958326056806150096479789969611687955853517886894959708653495604006547263144577126394736
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.5406074504,
-16.3332740286,
-12.5619685652
],
[
14.1778251977,
-16.4296025449,
-11.7769654504
],
[
12.6691534407,
-16.7990067076,
-12.3323744099
],
[
15.6104719076,
-20.768724839,
-9.6513650269
],
[
14.0444759102,
-17.0873476301,
-13.7449722513
],
[
14.0155199947,
-18.1919479053,
-13.5854332181
],
[
13.1837744175,
-16.648944617,
-14.9453106935
],
[
12.7140937865,
-17.5165252094,
-15.4310934607
],
[
12.4178412976,
-16.0587040022,
-14.463390025
],
[
13.7302883555,
-15.7585774225,
-16.0500698184
],
[
13.7230846688,
-14.3653662453,
-16.0011884311
],
[
13.4830664198,
-13.8378666146,
-15.0870016495
],
[
14.1162439143,
-13.5489487943,
-17.0760370769
],
[
14.1121901538,
-12.4678383117,
-16.9809852536
],
[
14.5415008644,
-14.1754937804,
-18.2373381369
],
[
14.8839803225,
-13.2889611216,
-19.2148443205
],
[
15.3450235492,
-13.7728915173,
-19.9166655457
],
[
14.1654957111,
-16.3360270419,
-17.2391985154
],
[
14.1857009199,
-17.4371449076,
-17.2761356537
],
[
14.5646526933,
-15.5845017667,
-18.3582866534
],
[
14.9069951594,
-15.9782866608,
-19.3525099793
],
[
15.557277873,
-16.8069193257,
-13.7790464435
],
[
16.3735559134,
-17.7084874562,
-13.4505711961
],
[
15.9394965853,
-15.5487622426,
-14.1663138158
],
[
15.2434649449,
-14.8027850479,
-14.268910521
],
[
17.2582697273,
-15.3007580955,
-14.6983831228
],
[
17.9398842735,
-15.7708605742,
-13.9701675551
],
[
17.4770678915,
-15.9222662025,
-16.0551846529
],
[
17.0471674665,
-16.9158598026,
-16.023939718
],
[
16.9757975816,
-15.3026555413,
-16.8044710117
],
[
18.9299628321,
-15.934341844,
-16.3644001272
],
[
19.774299054,
-16.6475670595,
-15.5553015507
],
[
19.3681938065,
-17.3135500141,
-14.7825246874
],
[
21.1419469505,
-16.5832581363,
-15.6704154927
],
[
21.8033120092,
-17.1494544943,
-15.0721087077
],
[
21.6920503017,
-15.6127220221,
-16.5147324942
],
[
23.075903635,
-15.530197295,
-16.2939214821
],
[
23.4616905415,
-14.8154699399,
-16.8357470259
],
[
19.4724075242,
-15.0896260852,
-17.3160421444
],
[
18.8920297404,
-14.4521294476,
-17.9728002321
],
[
20.8869452621,
-14.8421009438,
-17.3364394209
],
[
21.3624478991,
-14.1097315325,
-18.002504313
],
[
17.3952773942,
-13.7758034399,
-14.5260981668
],
[
16.4724347468,
-13.0181899289,
-14.8887977749
],
[
18.5876704304,
-13.4086320773,
-13.8753035766
],
[
19.1113312818,
-14.2324776077,
-13.6400617012
],
[
18.9969071708,
-12.091900433,
-13.313923713
],
[
18.3078701919,
-11.3229690113,
-13.5679004515
],
[
19.1358794546,
-12.0438405859,
-11.7788914617
],
[
18.1493330398,
-11.9460599808,
-11.279882523
],
[
19.5247017415,
-12.9630183621,
-11.3618722897
],
[
20.0177905763,
-10.8342370857,
-11.4079246543
],
[
20.600708784,
-10.7894067173,
-10.2331011153
],
[
20.1810793926,
-9.9963244631,
-12.3432110858
],
[
20.3593083431,
-11.8404498024,
-14.0367655135
],
[
21.3692778353,
-12.4437329555,
-13.6679336366
],
[
20.4360767723,
-11.0138745445,
-15.0762545321
],
[
19.3815094492,
-10.2180777694,
-15.7273510017
],
[
18.5019576746,
-10.8053499611,
-15.9256459003
],
[
19.1298957365,
-9.4109780559,
-15.0536879881
],
[
21.7629642674,
-10.8335948934,
-15.7554687221
],
[
22.3717571596,
-11.7291422525,
-15.6736958827
],
[
21.2577676373,
-10.639229794,
-17.2108428028
],
[
21.0959642625,
-11.6414527102,
-17.6360671772
],
[
21.950440682,
-10.1255235552,
-17.8677218615
],
[
19.9981453144,
-9.8165520516,
-17.0440709911
],
[
19.3092621274,
-9.9621656165,
-17.8686890112
],
[
20.313196229,
-8.7562653795,
-17.0117926001
],
[
22.6060738726,
-9.610466481,
-15.220569294
],
[
23.617741567,
-9.1882075746,
-15.7828624734
],
[
22.2382308668,
-9.15179976,
-14.014400135
],
[
21.5051236687,
-9.5648463908,
-13.5427457828
],
[
22.9464927103,
-8.0799687515,
-13.2818140579
],
[
23.4936949161,
-7.4858887908,
-14.0013690982
],
[
22.0324251063,
-7.0901035715,
-12.5093421515
],
[
21.7670795702,
-7.5778150027,
-11.5743424742
],
[
22.5895821822,
-6.192877531,
-12.315192372
],
[
20.7603329816,
-6.7328491139,
-13.2881816018
],
[
20.9271224002,
-6.8111047414,
-14.3505030019
],
[
19.9908184276,
-7.4573576527,
-12.9259707644
],
[
20.3136611887,
-5.2420364239,
-13.0559965855
],
[
21.1883055089,
-4.3887811734,
-12.599714578
],
[
19.1418081172,
-4.9996389734,
-13.5161462221
],
[
24.0424456962,
-8.9677420548,
-12.5480678629
],
[
25.2171229313,
-9.1076359494,
-12.8833671609
],
[
23.5143702348,
-9.7300418291,
-11.5154623355
],
[
22.5739113877,
-9.5814009992,
-11.1935957561
],
[
24.3986280029,
-10.589231885,
-10.7052960826
],
[
25.280880647,
-10.019340747,
-10.4138325963
],
[
23.6026995588,
-11.2529856956,
-9.5658169603
],
[
22.8351638009,
-11.7949924315,
-10.1053795376
],
[
23.0515056576,
-10.2687397222,
-8.7510881543
],
[
22.1582554843,
-10.1145159068,
-9.0621548665
],
[
24.2972490774,
-12.264037729,
-8.6462474363
],
[
24.8989952337,
-11.7516238839,
-7.8783728367
],
[
23.5204949124,
-12.8767425489,
-8.2558756131
],
[
24.9691365861,
-13.0019601699,
-9.1682165415
],
[
24.9562998901,
-11.6923161311,
-11.6326404746
],
[
26.070452962,
-12.1891813871,
-11.5591348842
],
[
24.0080983224,
-12.3848087474,
-12.384948538
],
[
23.1042140709,
-11.9707601062,
-12.475049963
],
[
24.4236803489,
-13.4635131424,
-13.2450339443
],
[
25.5204785232,
-13.6979374562,
-13.1975038162
],
[
24.1159587311,
-13.2314580482,
-14.2663534585
],
[
23.8472690085,
-14.8716558713,
-12.9793057207
],
[
24.527156196,
-15.86225668,
-13.2457431349
],
[
22.5285996785,
-15.0404195171,
-12.6235725948
],
[
21.8473246282,
-14.2595740498,
-12.7281943257
],
[
22.0793949747,
-16.4159902174,
-12.4684890686
],
[
22.3148623879,
-17.0679624804,
-13.3312111285
],
[
22.8121729131,
-17.0934320923,
-11.3072489719
],
[
23.8416766175,
-16.7532270485,
-11.3128269797
],
[
22.8845097706,
-18.4817237944,
-11.5781434768
],
[
23.1243085879,
-18.9080241078,
-10.7360979364
],
[
22.0662715449,
-16.7911632201,
-9.9838803988
],
[
21.0476174693,
-17.1517375646,
-9.9318790966
],
[
22.540004455,
-17.2810936259,
-9.1091441147
],
[
22.0239263588,
-15.7472991831,
-9.6978998046
],
[
20.5239284667,
-16.5987342245,
-12.3087924794
],
[
19.7465678745,
-15.6627004699,
-12.4825120254
],
[
20.1386389217,
-17.8706911194,
-12.0193572863
],
[
20.9210370827,
-18.4662981207,
-11.7241669943
],
[
18.8083022406,
-18.365126204,
-11.8410739673
],
[
18.0952154223,
-17.7185995635,
-12.3095237454
],
[
18.6279905981,
-19.7446379012,
-12.6225903981
],
[
19.4211246918,
-20.3967721115,
-12.1991055268
],
[
17.6336886447,
-20.1653533818,
-12.4748338205
],
[
18.8352744676,
-19.6792211709,
-14.1257593268
],
[
20.0337569394,
-19.4661209087,
-14.7546766112
],
[
21.0268236255,
-19.3244250879,
-14.3471768838
],
[
19.8342095389,
-19.3443291869,
-16.1461384795
],
[
20.5515515196,
-18.8940864729,
-16.7455471751
],
[
18.5037555393,
-19.4056125614,
-16.4397027081
],
[
17.8644522254,
-19.6557586135,
-15.1900471752
],
[
16.5223882995,
-20.0698634727,
-15.3053556673
],
[
15.9869637646,
-20.3670291921,
-14.3926737443
],
[
15.8642327087,
-20.0621872299,
-16.5090217953
],
[
14.7738691972,
-20.3062305402,
-16.5352767788
],
[
17.81509746,
-19.2481624593,
-17.6713056869
],
[
18.4479174835,
-18.9980207566,
-18.5313652278
],
[
16.484686298,
-19.5356641579,
-17.642201253
],
[
15.9165638847,
-19.4441901845,
-18.5934338473
],
[
18.2761377527,
-18.5822584059,
-10.3447180322
],
[
19.0019901235,
-18.4348925559,
-9.4338796367
],
[
14.9634562592,
-19.1738220881,
-8.8449141949
],
[
14.9031943636,
-20.5417990551,
-9.1989978851
],
[
13.9799196388,
-18.7189450619,
-8.3168310124
],
[
16.917800479,
-18.8836880838,
-10.2400516068
],
[
16.3875111322,
-18.5368316181,
-11.083972307
],
[
16.2278867545,
-18.327836654,
-9.0479165587
],
[
16.8813383228,
-18.5012827971,
-8.1973991885
],
[
15.869198827,
-16.7855754264,
-9.1130973367
],
[
15.1893068927,
-16.715385075,
-9.9608958504
],
[
15.2830786687,
-16.5188450063,
-8.2116415861
],
[
17.0634696393,
-15.8632204961,
-9.1138653944
],
[
17.335880103,
-15.0917087425,
-7.9552098684
],
[
16.611089911,
-15.1129334658,
-7.1208129536
],
[
18.5004586897,
-14.289553003,
-7.8249661479
],
[
18.7273388594,
-13.6676321613,
-6.9470359712
],
[
19.3989023226,
-14.266737501,
-8.9317600801
],
[
20.5387709739,
-13.5573454158,
-9.1568898644
],
[
20.4126297953,
-12.8068408036,
-9.7930483755
],
[
17.917964314,
-15.7886132376,
-10.170473163
],
[
17.5513689437,
-16.2079790263,
-11.1286685368
],
[
19.0232966318,
-15.0316445707,
-10.016697902
],
[
19.6580320717,
-14.8099647568,
-10.8432937731
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_197022",
"chig_aimd_val_47984"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4881467283121272224649036
|
4881467283121272224649036491218028162572766106628798501081636272395207736179098596674189422703202850912647970684728115796280248128591484092982668696858143
| 2025-04-16T15:23:10
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.663185
|
[
[
1.9839409651615907,
0.4131334260746236,
-0.806075399626397
],
[
-0.6572234771527853,
0.5150770769420107,
0.7226861479718026
],
[
-0.9023678197767679,
0.33386630755876207,
0.5076445616844536
],
[
-0.14423372576765456,
-4.071528654765398,
0.6211189366975379
],
[
0.9706273421586963,
-1.8742782032767606,
0.33088196682500465
],
[
-0.0535290684975362,
-0.04807280464024622,
-0.5213165715655171
],
[
-0.03659425288497341,
1.5840271814444844,
-1.15386985784287
],
[
0.510636233165606,
-0.4299786209873151,
-0.1422141756099455
],
[
0.09034081110644797,
0.1085120359080771,
0.12331578366072578
],
[
-1.0438878982365585,
-1.0588547020565424,
0.2585386358204203
],
[
0.5073773567582488,
-0.3503577952702159,
1.5060176344126004
],
[
-0.18704558987949374,
0.39883704549895366,
-0.040191105591307716
],
[
0.18533163447139273,
-1.0831083709672384,
-0.29208622301308607
],
[
0.04161727338081502,
0.07558945071417342,
0.38066260975377364
],
[
-1.2830996770656966,
2.70285973483426,
-1.2984070041703892
],
[
0.23199293281692154,
-0.31930535067677723,
0.37045734677904607
],
[
-0.047096536301572796,
-0.32462884201823855,
0.7463268232683891
],
[
0.13099083672305664,
1.1793493398289145,
-0.532792083808971
],
[
0.24896990430871327,
-1.6593665948958956,
-0.7582732040567473
],
[
0.3055988285948189,
-0.7898350838925025,
1.59903564861761
],
[
0.22169280550823578,
0.10302147481984203,
-0.423820409495002
],
[
3.6105190344779703,
1.2335244039095306,
0.6664640502335928
],
[
-3.620282841694947,
-1.0069209963045356,
0.2945672592297982
],
[
0.0491678425155002,
0.5753429798442822,
-1.0202305695717249
],
[
-0.47459385712173136,
-0.24293856046146156,
-0.06936841901608441
],
[
-0.80170582246999,
-2.686615323786769,
1.2304817845503249
],
[
0.20216663327774093,
-0.5920634676959626,
0.675210641418207
],
[
-0.4842402880250924,
0.5725516576350114,
-0.19666089367838144
],
[
-0.22996407092291496,
0.3055806622735091,
-0.0032346147355779317
],
[
0.25786345874696787,
-0.19485071336702103,
-0.09978691994931337
],
[
-1.6674145745614133,
-0.47680551422249523,
0.28151957650512327
],
[
2.256114461878874,
-0.6374622067104557,
-0.6860359784096877
],
[
-0.17635760235897105,
0.15887158474768287,
-0.4035788825795897
],
[
-1.7163861086958565,
0.22248388403818178,
1.5915492412100318
],
[
0.4253136397453663,
0.6572503946558406,
-1.030161794841217
],
[
0.5693365942802919,
1.1820384887259412,
-1.0938137683325393
],
[
0.9100030380910977,
0.49902951578215843,
-1.1687751258344983
],
[
-0.7982500417522219,
-0.17739597524396788,
-0.046921670492703
],
[
1.0396643346564196,
0.8600948173000922,
-0.9693483770830265
],
[
0.4970041206187313,
0.14190805568058718,
-0.41888426134904316
],
[
-0.4030820843049428,
-1.801599519150812,
2.049641273014759
],
[
-0.18433279700915067,
-0.13493832446514653,
0.5277266462045948
],
[
-1.6373821242828506,
2.8747839928748147,
-0.6408857256089534
],
[
1.559586137650763,
-0.8233473398215542,
0.420296045199898
],
[
0.22607939794432372,
-1.081278957648236,
-0.21286704823826094
],
[
-0.06102039572370773,
-0.31473458885893785,
-0.2580986603620695
],
[
0.4797698817989107,
-0.13146590670596303,
-0.4574490321952483
],
[
0.11893120214606508,
0.3259172494448589,
0.2152059757125994
],
[
0.414633671420305,
-0.7119746743040023,
0.8318528680585171
],
[
-0.15677414199747905,
0.792888402768693,
-0.8909177964386032
],
[
-0.21447123291513964,
0.11994412422171333,
-0.0732638677035413
],
[
0.17979130375811905,
2.6143510473008624,
0.7467348743286562
],
[
1.3511432988686303,
0.009237870990175326,
-1.4445843984246856
],
[
-1.2952284993127936,
-1.7877879012537505,
1.244654543799286
],
[
-0.2139463334421454,
0.056606502104021565,
1.1958106120173269
],
[
-0.4922688714146518,
0.4518045553442436,
-0.5525335117086116
],
[
-0.865217219219972,
0.04093643089679234,
1.050987683550364
],
[
0.2191783754785946,
0.23414885555683035,
0.689905045658394
],
[
-0.12649317285149447,
-0.7416673305630014,
0.33994869452391835
],
[
-0.09873966254677957,
-0.38149835577387864,
0.2580336278706099
],
[
0.30364419936188686,
-0.15351590233655477,
-0.7112321762615256
],
[
0.5842313151386973,
0.0497917506165441,
-0.30824870329839643
],
[
1.3170441913040225,
1.350830065882965,
-0.720580449287079
],
[
-0.44909102504533926,
-0.4453578705064089,
0.08920791675095688
],
[
0.1424396328277118,
-0.6955216934249115,
0.3950322188903737
],
[
-0.41488076441109933,
1.0519279076871095,
-1.1539448224902287
],
[
0.09623195917176357,
-0.24404979727481585,
0.03596198544614283
],
[
0.18955163335996222,
0.013733736189121281,
0.30073163682218446
],
[
-0.7610554131728384,
0.10990788477127608,
-1.0801065115431585
],
[
0.7666733262688062,
0.03561367426275372,
-1.2218803008028243
],
[
-2.0455643842475686,
-0.9510503200111375,
4.099805826425044
],
[
1.81237332321944,
0.9607664991391563,
-1.3689703921557637
],
[
-1.427427633142015,
0.5097795588685096,
-0.5581595691724165
],
[
0.5095474185343357,
0.31292420718332087,
-0.9287276281966413
],
[
-0.32031226719952993,
2.2755010016031236,
0.9524054497562897
],
[
0.024142287265421128,
-0.842455058078905,
0.18961217597272786
],
[
0.9530298585468364,
0.010999995993816673,
-0.925665525485042
],
[
-0.6272103660062701,
-0.9060585844185497,
0.8562328331751681
],
[
0.10942915485694937,
-0.4454944907122214,
-0.47873207763188186
],
[
0.02293453438697701,
-0.3029078266024042,
-0.11351080289555521
],
[
-5.058176733099604,
2.5421345621722304,
0.9548186643144747
],
[
1.5512969208847236,
-1.459263822796866,
0.42385325363793336
],
[
3.7001873243422416,
-0.8682176908633648,
-2.1575628463363543
],
[
1.8173666969102078,
-1.7288571195644873,
1.3906117380755958
],
[
-0.672129351958322,
0.6741578165660926,
-0.5998397171817795
],
[
-2.6153730661428587,
0.3354600076886056,
-0.1041578032522494
],
[
1.7372717454452973,
0.17554177507343588,
-0.502703278749952
],
[
0.438264569665893,
0.3672301036079421,
2.0918599806129
],
[
0.16905212617820733,
0.2438634863569842,
0.20703296244943842
],
[
1.7102307571202144,
0.6168472280121063,
-0.3682648737054293
],
[
-0.5740908669643411,
-0.5980180645500712,
0.22265027077916638
],
[
-0.2902339085916055,
0.20915546416503206,
-0.555059139223602
],
[
0.32984005645982467,
-0.18455408000030082,
0.7091043601622413
],
[
0.1907437043166405,
0.7877625069068478,
-0.5616918193271904
],
[
-0.3861614240553899,
-0.7891616673957259,
0.5082452693577731
],
[
-0.6019648393538473,
-1.2842521037540757,
0.0012448338341795235
],
[
-0.2000271053979118,
1.0675682776664932,
-0.1803608897692425
],
[
-0.27548920410435257,
-2.5839098738407977,
-1.3156110764476632
],
[
-0.7528479230835846,
0.8454268598059823,
-0.24200740587967792
],
[
0.6844316331856314,
-0.3794378579224801,
0.4179561734904645
],
[
-0.9768617400896004,
1.5196571430141965,
0.3061772474218459
],
[
1.388443064080196,
-1.7921684255507546,
0.08270958742358656
],
[
-0.11056971465988352,
-0.09520755117007443,
0.1136282581221908
],
[
-0.22705732889868321,
0.24611517957000575,
-0.6111946476103436
],
[
0.9962770749025409,
-1.2816262784734667,
-1.0119274287394568
],
[
-0.426733959808017,
1.2627581074895655,
0.39757480454113436
],
[
-0.3713936497550655,
0.6329392335287523,
0.808790916356481
],
[
-0.056376666574243964,
0.0472480819526197,
0.037291049404622176
],
[
1.2372106541823709,
-0.08563413113655542,
0.6053388716257211
],
[
0.04826394285795858,
0.09788492297922956,
-0.6494964476220092
],
[
-3.2635720748792263,
0.5475231662763802,
-0.01464876258240827
],
[
1.1583487649060458,
0.8862922608218353,
-0.33446964113083294
],
[
-0.43390882677814097,
-0.23854138007507159,
-0.155441605866143
],
[
0.17113127471358697,
-0.15840656937191244,
-0.010653039937451581
],
[
1.4702788177066592,
-0.09763801774699886,
0.14957695352739933
],
[
0.33504711028048767,
-0.15782904852062432,
0.2079977965637044
],
[
-0.07332776003792651,
0.10158948651486412,
0.2048178141278476
],
[
0.5935892726965367,
-0.3990994802691885,
0.13802305344422505
],
[
-2.198828779906516,
0.7438029454455202,
-0.4354472197658899
],
[
0.6450795090482271,
-1.1992466590379502,
-0.46340040722125164
],
[
-1.3622775585622298,
0.5558974676042406,
0.17705017567150882
],
[
-0.07926311299983871,
-0.3862264157297705,
-0.09412066582607334
],
[
1.5442952081272885,
-0.9337358402562084,
-2.72333952736684
],
[
0.39526515107588095,
0.34030513374831295,
-0.024771713835550768
],
[
-0.13859805180002874,
0.37764824397667696,
0.8535414583867649
],
[
0.2572157379620141,
0.19101810937558744,
-0.5611350281097757
],
[
-0.4380454989604267,
0.10732263710950644,
0.3374677725950275
],
[
-1.0226558387739186,
-0.14486082304314052,
-1.6648240206793687
],
[
-0.35689640561231806,
0.18135873129475605,
2.5839799322752564
],
[
0.36298438995957955,
-0.4578248976281257,
0.002604434410055418
],
[
0.001675965592072393,
0.47207529096141443,
-0.2682202129499704
],
[
-0.43956841683294356,
-0.018315749915081784,
0.6662127612470736
],
[
1.1426970994803232,
-0.9462385034090628,
0.7088974964845455
],
[
-0.19975756029250882,
0.8262193764440505,
-0.38033338191540345
],
[
1.1759792695348459,
-0.3610609286481997,
-0.7347274366323365
],
[
-1.0571557156318934,
0.3571250955427441,
0.5047394931604623
],
[
0.20268158154686605,
0.09846773644509946,
-0.6504771759068521
],
[
-0.18478848976406914,
0.02189902413978993,
0.06421232123689063
],
[
-0.3725627978401568,
-0.7054788865200866,
0.4060435320996379
],
[
0.12074921933660046,
0.19416625448979574,
-0.4392243860005761
],
[
-0.022708739748024016,
-0.001372980414384076,
-0.29303091253827823
],
[
0.007599087035966628,
0.3132942248893416,
0.4525899711847579
],
[
-1.1085506740365578,
1.3803768691128737,
2.1605265798874758
],
[
-0.2255261496493693,
-0.3825925990766607,
0.05915015716225296
],
[
0.8210381924880809,
-0.23269071983102163,
2.007083789102891
],
[
-0.462293265721494,
-0.3344713608904297,
-0.4094867874164191
],
[
-0.2913390990349852,
3.6945068631543583,
-1.4697363043034912
],
[
2.0679900004085634,
-0.4920800624915831,
-0.63146023211214
],
[
0.022533427672423428,
0.26772680249288355,
-0.2745143072195348
],
[
0.10865032689299156,
-0.12210929339059319,
-0.25509809892110297
],
[
-0.011033155788825967,
-0.4361294717997087,
-0.10762334197304592
],
[
0.7307585008757822,
0.556029818343586,
-1.593294378145378
],
[
-0.2802688105887904,
0.17631988465680268,
0.8409902582846589
],
[
-0.20426297124567214,
0.018445809455723848,
0.04892996602115239
],
[
-0.7166006806777484,
0.2374781822426047,
1.0446355882114886
],
[
0.2692336602053689,
1.241294914514035,
-1.5998380661321125
],
[
-0.13612642255946525,
0.2621956665069475,
0.14159179134651897
],
[
-0.3449677557630934,
-0.26092375190139655,
-0.17072506042187663
],
[
-0.045494003355825756,
-0.1660558233191536,
-0.15840652039141762
],
[
1.457709522032847,
-0.6186868755333925,
1.3414017478442823
],
[
-1.0063545504873594,
-1.0736214804201383,
0.157650250666474
],
[
-0.3726554417250154,
0.18049885149638606,
0.007191027812283819
],
[
0.5044688541573412,
-2.5987710757138984,
1.490491307352045
],
[
-0.3079263272870271,
0.3206180333808699,
-0.21915568118265027
],
[
0.23982304724137368,
1.0116383159263638,
-1.7929395309233591
],
[
-0.2874134838049818,
0.4788166859944474,
-0.10615755168434854
]
] |
[] | null | null | null | null | null | null | 5.741017
| 1.363422
| null |
CO_4427872972615981463431474
|
4427872972615981463431474915236928157341884996959053800491282791220355489271989597073417947028535791846072534484422685851505774780723235244708726737383865
|
11141640451478302224387803761621783368586219574674967167321150290814800960249054683040779445846941173765804421829001432023710956910740829247734080657295362
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.9758481626,
-17.1327775827,
-12.1712153824
],
[
12.9829777268,
-17.0057521466,
-12.194959624
],
[
14.511090193,
-16.3890713163,
-11.7161472393
],
[
14.3546554314,
-18.3172037815,
-10.7937163467
],
[
14.4096729507,
-16.9733441163,
-13.5976274578
],
[
14.4870180706,
-18.0131593597,
-13.9342426171
],
[
13.4267213871,
-16.2064907099,
-14.4774771374
],
[
12.3735504273,
-16.4917672569,
-14.2789011953
],
[
13.4560382547,
-15.152975508,
-14.1730298564
],
[
13.7087805065,
-16.1890667822,
-16.0260875791
],
[
13.7070196899,
-17.4139400419,
-16.7440194408
],
[
13.5882389698,
-18.3617731367,
-16.2001522113
],
[
14.0060489,
-17.5124559511,
-18.0781327
],
[
14.0137034745,
-18.4545703453,
-18.6320426157
],
[
14.2843227409,
-16.3855499383,
-18.8036903392
],
[
14.4687389496,
-16.5632061742,
-20.1676953091
],
[
14.5682660295,
-15.7246585705,
-20.6648079326
],
[
13.8109582752,
-15.0264167849,
-16.7938988882
],
[
13.7074258696,
-13.9914068497,
-16.3123567037
],
[
14.0508335286,
-15.1156073148,
-18.208960185
],
[
14.0594381034,
-14.1855487805,
-18.7526001274
],
[
15.8904787834,
-16.497626387,
-13.6869477466
],
[
16.8044404505,
-16.3787278825,
-12.7988368322
],
[
16.3893891834,
-16.2276194775,
-14.9156233223
],
[
15.7864668136,
-15.9255033353,
-15.6642636082
],
[
17.7087962234,
-15.5314315181,
-15.0914954977
],
[
18.4133449114,
-15.9866782439,
-14.4225693382
],
[
18.2013471179,
-15.8858764978,
-16.4632192706
],
[
18.2439567569,
-16.9870175874,
-16.5326313297
],
[
17.4618242704,
-15.5106940392,
-17.1918046117
],
[
19.5639117546,
-15.3122391675,
-16.7186500463
],
[
19.6089477567,
-14.3620321406,
-17.7286569693
],
[
18.6856359868,
-13.9187679632,
-18.0560772566
],
[
20.8651202252,
-14.1498998596,
-18.3313905142
],
[
20.9611727145,
-13.4370483071,
-19.1022271495
],
[
21.9691079404,
-14.7194097471,
-17.7108785675
],
[
23.1801141503,
-14.4561821118,
-18.2724231358
],
[
23.9299697844,
-14.4510832376,
-17.6426351072
],
[
20.6480948947,
-15.8382544394,
-16.0350165447
],
[
20.478933701,
-16.4745581157,
-15.1538450395
],
[
21.9002061716,
-15.4588976771,
-16.5794897857
],
[
22.8611118591,
-15.799117408,
-16.1995323145
],
[
17.5950950333,
-14.1265399263,
-14.6534477634
],
[
16.6365823176,
-13.409296152,
-15.0572767151
],
[
18.5740532003,
-13.7443770119,
-13.818997997
],
[
19.1804244094,
-14.4592609947,
-13.4200544023
],
[
19.0514373908,
-12.4363305865,
-13.44886587
],
[
18.195000261,
-11.7654054163,
-13.4782436886
],
[
19.7137707556,
-12.6217105094,
-12.0762196579
],
[
19.2916966636,
-13.4441876408,
-11.4342470335
],
[
20.7548354229,
-12.9416135477,
-12.2525079455
],
[
19.7073067799,
-11.3164869878,
-11.3367418233
],
[
19.0387953108,
-11.2336609894,
-10.2616712991
],
[
20.3711168722,
-10.3392175562,
-11.9530067387
],
[
20.1879231438,
-12.0702383604,
-14.5032507678
],
[
21.239720358,
-12.7211739138,
-14.4626639263
],
[
19.9415397572,
-11.0427136983,
-15.3477705727
],
[
18.6946451915,
-10.2243556572,
-15.3476301707
],
[
17.7953714039,
-10.7948780851,
-15.5392007596
],
[
18.6064762811,
-9.6403588851,
-14.4259879473
],
[
20.9196933071,
-10.5308916203,
-16.2814107909
],
[
21.4140026867,
-11.422689492,
-16.6548088744
],
[
19.9933600762,
-9.8958784836,
-17.3412881907
],
[
19.6926860093,
-10.6233520351,
-18.087209959
],
[
20.4765634319,
-9.0698677058,
-17.9127613263
],
[
18.8984780522,
-9.2867620972,
-16.4903595967
],
[
17.9697099744,
-9.084102498,
-17.0437750339
],
[
19.2361616796,
-8.300034278,
-16.1713958594
],
[
22.0017501656,
-9.5184043179,
-15.7497509419
],
[
22.7219797748,
-8.96019062,
-16.5513874616
],
[
21.9855155985,
-9.2499648841,
-14.4637541631
],
[
21.2172976586,
-9.7204428667,
-13.8347279151
],
[
22.8233474741,
-8.2681425824,
-13.7075130545
],
[
23.4055560215,
-7.6678306074,
-14.3720517816
],
[
21.9223220133,
-7.271283574,
-12.9702295202
],
[
21.2893842108,
-6.7292211537,
-13.7123448358
],
[
21.2334471529,
-7.6885804328,
-12.1676099763
],
[
22.7397389679,
-5.9740001092,
-12.425870133
],
[
22.0923035107,
-5.4100301802,
-11.7176262705
],
[
23.6409989091,
-6.2542392624,
-11.8632197371
],
[
23.117577492,
-5.0566187797,
-13.6045991049
],
[
22.2223761236,
-4.1424910049,
-13.8539379491
],
[
24.1197920323,
-5.3300148395,
-14.2012061061
],
[
23.7824302961,
-9.0148125301,
-12.8597855843
],
[
25.0132258807,
-9.016718719,
-12.9502715417
],
[
23.2307014672,
-9.8715277623,
-11.924776672
],
[
22.1559201249,
-9.9878155053,
-11.7981180131
],
[
24.0968828192,
-10.6883047769,
-11.1489175299
],
[
24.9733761562,
-10.1180099305,
-10.8546316392
],
[
23.3300180884,
-11.1571313352,
-9.8370948559
],
[
22.4424518423,
-11.633164509,
-10.2391461587
],
[
22.9834293902,
-10.0381191478,
-9.0418202717
],
[
22.4748723952,
-9.4646799301,
-9.6661457044
],
[
24.1651763491,
-12.1132978018,
-8.9706455166
],
[
23.6479597822,
-12.1809588065,
-8.0314195989
],
[
24.3341935048,
-12.9986695292,
-9.5409593475
],
[
25.2098342892,
-11.8678275481,
-8.7434998726
],
[
24.6216725636,
-11.9175419978,
-11.7925661603
],
[
25.663995437,
-12.5183425834,
-11.521518361
],
[
23.6243888751,
-12.52245825,
-12.5969165969
],
[
22.9570701922,
-11.9550451561,
-13.0594863182
],
[
23.8510994143,
-13.5948765956,
-13.5191510913
],
[
24.8721010046,
-13.5792142527,
-13.9280454182
],
[
23.1385286406,
-13.4976561929,
-14.3170844174
],
[
23.5897129305,
-15.0593088217,
-13.0511884599
],
[
24.0359463955,
-16.048289215,
-13.6710354109
],
[
22.7826571862,
-15.1821347012,
-11.9892354284
],
[
22.4617764005,
-14.3147205399,
-11.5686756304
],
[
22.2783692466,
-16.3661955086,
-11.3346199366
],
[
22.9722636547,
-17.2150552183,
-11.3925736961
],
[
22.1569011511,
-16.0783848887,
-9.820067245
],
[
21.3931306483,
-16.8368556891,
-9.4043345324
],
[
21.5759969036,
-14.7528690075,
-9.781885551
],
[
21.222789967,
-14.5782965391,
-8.8938079388
],
[
23.4070600816,
-15.9910033193,
-9.0796289113
],
[
23.8982584979,
-15.0879469121,
-9.4534539954
],
[
23.250770109,
-15.9114862931,
-8.0070046484
],
[
24.0126217481,
-16.8594483507,
-9.2929715935
],
[
20.886452036,
-16.7146077222,
-11.747802568
],
[
20.0514240114,
-15.818220096,
-11.9582036434
],
[
20.5760573664,
-18.0481545678,
-11.7007526426
],
[
21.3265768266,
-18.682433805,
-11.4781498839
],
[
19.2334709094,
-18.5875940459,
-12.0588531055
],
[
18.6308970805,
-17.8023354409,
-12.5149695119
],
[
19.5169377367,
-19.7727874016,
-13.1697958977
],
[
19.4840892303,
-20.6902572679,
-12.5465457014
],
[
18.6975558835,
-19.8304327943,
-13.8892911835
],
[
20.7714709005,
-19.7417323944,
-14.0316535689
],
[
20.756111238,
-19.3860874569,
-15.4183195225
],
[
19.9981188471,
-18.7859346394,
-15.9332414634
],
[
21.9319548822,
-19.7863187499,
-15.9974986807
],
[
22.2910327791,
-19.5486121315,
-16.9276340115
],
[
22.6929143147,
-20.3965226472,
-15.0466034709
],
[
21.9900950023,
-20.4755348381,
-13.8063085857
],
[
22.5594864171,
-21.1734348657,
-12.7153661119
],
[
22.1785161776,
-21.3018484146,
-11.7279638317
],
[
23.7745684504,
-21.8205967636,
-12.9078670841
],
[
24.2398138104,
-22.3945363441,
-12.1104538491
],
[
23.9522729969,
-20.9908987019,
-15.2004009278
],
[
24.4766356388,
-21.0023763732,
-16.1387724663
],
[
24.4444015391,
-21.7545632781,
-14.151562211
],
[
25.3206746045,
-22.3701764701,
-14.3750524038
],
[
18.4596644132,
-19.2355144498,
-10.9441061794
],
[
18.9600510392,
-20.0958302357,
-10.2434663578
],
[
15.327322019,
-19.6592430632,
-9.5839487731
],
[
15.3864571137,
-20.6790536924,
-8.9257792195
],
[
14.3105447405,
-19.3934362988,
-10.3906551048
],
[
17.1884622548,
-18.6364080587,
-10.693359955
],
[
17.0029506087,
-17.8165886859,
-11.2587311206
],
[
16.4974207323,
-18.6586969195,
-9.406689209
],
[
17.1656963514,
-19.0675222969,
-8.6481152405
],
[
16.1163728538,
-17.219916326,
-9.0000441
],
[
15.724304942,
-16.8057519349,
-9.9637831454
],
[
15.3397995626,
-17.2301767883,
-8.2360262995
],
[
17.2818990199,
-16.2776733218,
-8.5784450119
],
[
17.9755986971,
-16.583443812,
-7.3492371052
],
[
17.858534122,
-17.5703932914,
-6.9001202391
],
[
18.9268745642,
-15.6632173687,
-6.8633541482
],
[
19.5223543755,
-15.8431498267,
-5.9687955421
],
[
19.1503545107,
-14.466330699,
-7.567536702
],
[
20.3044925232,
-13.7245861946,
-7.1995432901
],
[
20.4366138774,
-12.9859447109,
-7.8191976179
],
[
17.452619137,
-14.9986527783,
-9.2075858482
],
[
17.0113661269,
-14.8212566091,
-10.1723295012
],
[
18.394065443,
-14.1452319409,
-8.6532701888
],
[
18.6924346291,
-13.2634966663,
-9.2130634441
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_190028",
"chig_aimd_train_dir79_file7932_ix47_1577847"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4881365234175172162396356
|
4881365234175172162396356697441617355235117024123348259904120287422177370396048922437172454362532444905301960549772583669310711766170657033440815337680743
| 2025-04-16T15:43:10
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.398794
|
[
[
2.7687651648364184,
-1.6592900710361178,
-0.06866784283491685
],
[
-1.6052716193666265,
1.5748496217702934,
0.2923640539855335
],
[
-1.3346614276609974,
-0.9053766589213631,
-0.5049456248518741
],
[
-0.07447329680336452,
1.7201518243793037,
0.4341865080879652
],
[
-0.7642847897166067,
0.24816146763562236,
2.2582582755520018
],
[
-0.2177080027924907,
-0.17900096265673432,
-0.14825889113228963
],
[
-0.4499975669284638,
0.41389795717636424,
-0.6140749973112702
],
[
0.40244780050240786,
-0.01783441859225116,
-0.06322802553934001
],
[
-0.26028302172151235,
0.28604704500779793,
-0.3171093782189178
],
[
1.0998882395055012,
0.5175427278410647,
-0.9780215764383943
],
[
-0.43920052705730994,
-0.27898998973346645,
0.21976281074307155
],
[
-0.3352779798429342,
-0.005615020525633337,
0.3043449007154301
],
[
-0.6245949273117065,
-0.4420286336182085,
-0.020211817524150872
],
[
0.150391120918387,
0.44819369149524535,
-0.21672356831687134
],
[
2.181136581623321,
-0.7955179614514648,
0.5169318104557088
],
[
-0.7314213675181972,
0.6499178159345966,
-0.22723849142227903
],
[
0.06311258395527024,
-0.16847946528046315,
0.01614077104154013
],
[
-1.417892945795363,
-0.5876676478788738,
1.3792091795580732
],
[
0.1378368840256007,
0.0979840214048531,
-0.19007516137910085
],
[
-0.5965689521198682,
0.5574367612888671,
-1.0805080536398886
],
[
0.8454922705357077,
0.6552829434178138,
-0.24501649809016307
],
[
0.8524198812467213,
0.6920818585793537,
0.5200330104867478
],
[
-0.6290057569293264,
-0.6779843170436409,
-0.8588433275608911
],
[
-0.506674092092142,
-0.8538361522551315,
-0.2632014428726257
],
[
0.06778245508328762,
0.3761976213145495,
0.08859566328654722
],
[
-0.9587791264454211,
1.5540283045739984,
1.31709147108724
],
[
0.9899163807656819,
0.2733121299540871,
-0.021777168832034212
],
[
0.47909579045976075,
-1.5499077415322393,
0.0011020692974026808
],
[
-0.37130281542737753,
0.12354494434812997,
0.002041887984496469
],
[
-0.1474804005895185,
0.1957629124973001,
0.011927792690564896
],
[
-0.8687342935847601,
1.235733307218029,
-1.9638224119418997
],
[
-0.29861699375487466,
-0.883493899027,
3.5076759384569334
],
[
0.2721977828793102,
-0.45350863301921773,
-0.28938385754586754
],
[
1.1603505160961562,
0.687516416587482,
-2.776994723359738
],
[
0.27338906742693236,
-1.0087434108550526,
0.3494772729144078
],
[
0.274058870251645,
-0.763275190151192,
-0.6153420138673369
],
[
-0.0686395239454813,
0.26816456022327334,
-0.5057505730252767
],
[
-0.14605129124918195,
0.32672996919011005,
0.7438592104284028
],
[
0.3700644878355964,
-0.09544821411035113,
0.4162119535788272
],
[
0.16403482279456943,
-0.22958369384223473,
0.14575664364017152
],
[
-1.233811413282484,
0.5459380975981837,
-1.091905463763175
],
[
-0.3080605392851765,
0.7298666667468038,
0.5669454780886973
],
[
0.6611057038277729,
0.4318178304052863,
-0.814973735105176
],
[
-0.2101994099418867,
-0.1728444491549091,
0.8505289048879775
],
[
0.4954582662689344,
0.07433101935039751,
0.06420074279213726
],
[
0.6430134355838321,
0.424980463534884,
-0.18816285401485242
],
[
0.2508799313588129,
-0.19465543085521717,
0.33454033086944707
],
[
0.3973134881588652,
-0.0439883728768501,
-0.2645253584368693
],
[
0.3758485210009657,
0.6264918466371582,
-0.29080279527010816
],
[
0.36030664535443585,
-0.4192389019008215,
0.284043024388093
],
[
-0.42474439115542956,
-0.16994785969880308,
0.20245949037755095
],
[
0.18733114344329485,
-0.19378666653931023,
0.4869225469991774
],
[
-0.3925445594223033,
-0.0382495568716375,
-0.8574815609586877
],
[
0.1678846461510793,
0.02042185949173436,
0.34640097402271963
],
[
-2.1491572138186257,
0.22704110002805827,
-0.1184410978723802
],
[
0.8026256598363262,
-0.9357055745295229,
1.4048204054695548
],
[
0.041007803641195655,
1.1271170380957853,
-0.4257318107200958
],
[
0.22119224662004033,
0.07961269767609375,
0.1508833014208255
],
[
0.0816749969212471,
0.3918751266724406,
-0.2036271908169058
],
[
-0.21542883152186176,
-0.5418478181079309,
-0.14235126113045907
],
[
-0.39094284281813696,
1.2711346510356345,
0.16007395793510998
],
[
0.4622189242148755,
-0.19304290044624478,
-0.13086310103478105
],
[
0.8437384586104968,
-1.8214628703866735,
-1.3648252626747015
],
[
-0.2548745873174374,
0.7777461644218715,
0.06705716007905553
],
[
-0.13706465210161523,
0.04408281271318626,
0.3124685797357289
],
[
0.01799486780880524,
0.8008437412704907,
0.7909484486362438
],
[
-0.02041437636057766,
0.040225620513341026,
-0.2746436565430016
],
[
-0.15211540576862287,
-0.5443113954993698,
0.30877615519939977
],
[
-1.0872181256464688,
1.01957296016909,
0.6690399752745105
],
[
1.399376789464489,
-0.638169354441348,
-0.12311458267246161
],
[
-2.2434528406934198,
1.0238290957782998,
1.0432505830856202
],
[
1.9339221055961484,
-0.32113875862724806,
-0.11336804652219419
],
[
0.5016592540600778,
-1.319151198856414,
-1.1730838066301212
],
[
0.06475844831212248,
0.1348662578303996,
-0.16713816980396584
],
[
0.853035440894533,
0.02159794375912332,
0.21800965733340244
],
[
-0.5599680052339329,
-0.5838607885797579,
-0.800059854709871
],
[
-0.31302671247447467,
0.23220624831424377,
-0.25717944613647337
],
[
0.32127602374290937,
-0.4585594717149921,
-0.11662444669342321
],
[
0.30506362961221445,
0.9671941332856352,
0.49318802577519866
],
[
-0.2745383103831469,
0.1049764795699013,
0.10009945632349623
],
[
-0.22867748393801965,
-2.135243594041052,
1.5862954872086739
],
[
1.257229042290106,
0.8238386033002837,
-1.2547544089125255
],
[
-1.5706542274169673,
1.1975971565187866,
0.16450673081441985
],
[
0.06029735654337706,
-0.8735816999586161,
0.21472833425371365
],
[
-0.27202886003714816,
0.7710893124440776,
-0.875865246820118
],
[
0.08812779343638284,
0.5576099399918034,
0.2636275541297971
],
[
0.11933103808889131,
0.24192594315333676,
0.6179729603307959
],
[
-0.42130350322923255,
-2.062394754397154,
-0.13696253865442018
],
[
0.9727717789725641,
0.6912635985959079,
-0.047513232419179735
],
[
-1.3315779231942901,
-0.4029167452023201,
-2.5832728389671358
],
[
-0.1721828097460038,
0.8688587775124058,
0.40465481534071596
],
[
0.34688274344886527,
-0.04604087330189607,
-0.33270365483151476
],
[
0.5815446098241358,
-0.3028972821903198,
0.785647308727263
],
[
1.6966351676956617,
0.16885812804382383,
1.0240692580290736
],
[
-0.45713418829553054,
-0.8436908359638156,
-0.14970171773232105
],
[
-1.2777688032752068,
-0.223993022064816,
0.9055409177319607
],
[
-0.3367487008347792,
0.4983625701529784,
0.07901267028742484
],
[
1.5268902613983828,
1.14412924561134,
1.0135795870898965
],
[
-1.2750011658563316,
-0.39778179611234454,
-1.1128359884150016
],
[
0.5676507373493996,
-0.8790306983758377,
0.01188109523100848
],
[
0.09279600466985274,
-0.18426756315343445,
-0.4378994881052971
],
[
-1.74378171308247,
1.4366188774222375,
0.8140028001981633
],
[
0.5584996625172263,
0.3052387348812813,
-0.007222443357448952
],
[
0.8395387376467927,
0.06201945087703796,
-0.7905279646937023
],
[
1.2807776124872774,
-1.1759151322979864,
-0.062364442271332095
],
[
-0.4176891889764864,
1.0376446429995034,
-0.23749803294870947
],
[
-0.2155263925041749,
-1.1245372789705768,
-0.15666552775016282
],
[
-0.4173031192738499,
0.8615841100628989,
0.12687550370969122
],
[
0.003954584471565051,
-0.07344348189927234,
-0.12218167295627942
],
[
-0.7217231887220337,
0.9367475365963361,
-0.5008296823034618
],
[
-0.6110899245912288,
-1.6809017619874607,
1.574778357871434
],
[
-0.22959277428175107,
-0.4534458182557191,
-0.11030741866771746
],
[
0.9651958515472429,
0.9826259443179738,
0.17096985949282906
],
[
0.005420818305854632,
-0.48771058873844314,
-0.36876223253462825
],
[
-0.7663921673438481,
1.2348504582887156,
-1.2795824802496714
],
[
0.14936044885563504,
-0.836039538441484,
0.14366583774701905
],
[
0.535598606298475,
0.2689576387900921,
0.11421840777773287
],
[
-0.19464161291339402,
0.0729681588504759,
0.6796557356131087
],
[
0.1603412091206711,
0.07247461505759754,
-0.6238284614804195
],
[
0.3980973747194849,
-0.35910938246530416,
0.45252275906127776
],
[
0.4313205450468296,
0.2076434553371723,
0.290254932108448
],
[
-0.0788357364132172,
-0.08599297584747456,
-0.09232580824618329
],
[
-0.9528902478096998,
-1.0811166907110954,
0.41409006956169625
],
[
0.11440468604190127,
0.6362078842659694,
-0.01751056772375936
],
[
0.47014561456946663,
-0.008289537860394512,
-0.1543305949072927
],
[
0.11630460406209282,
0.19611274751830657,
0.05901019539823663
],
[
-0.25498645060424496,
-0.16275133518654233,
-0.2008914315367582
],
[
-0.037580804406425444,
0.008419458622967854,
0.210926092726806
],
[
0.3673817553833945,
0.23674365713623316,
0.8413837648590958
],
[
0.6000450243681947,
-0.251133753725371,
-0.28642566423294097
],
[
-1.7609329490115004,
0.5501208060033455,
-0.7082094810791668
],
[
0.9154471058051716,
0.5051461754880123,
-0.20732307119926
],
[
0.19467182027301966,
1.274148627689911,
0.03659543385912687
],
[
-0.18313679400719188,
-1.6607359997341562,
0.11223053167335616
],
[
-1.4135087289132748,
0.3032554466165883,
-0.49540702995018915
],
[
-0.0012306403752292134,
0.21318941336507577,
0.25471927561056473
],
[
-1.3618854914701133,
-1.108638583140248,
1.1303539249820962
],
[
0.5555721527631808,
0.290432021087556,
-0.47323147826334233
],
[
-0.08621215811962364,
-1.443759490699634,
0.8580473537025994
],
[
0.07226892963291656,
0.7131578144837873,
-0.24127780875531538
],
[
1.428930632279962,
0.596071108927998,
-0.8600524600566066
],
[
0.045118663102698645,
0.059804427727822844,
0.12639978881693603
],
[
-0.05269135509422164,
0.04594678177130101,
-1.2769412097863546
],
[
0.894581537452924,
0.5779795563435095,
1.7184919978602822
],
[
0.19857164727248788,
1.9497522777141907,
-0.48383927382925124
],
[
1.1169913221658228,
-2.185284636328381,
-0.5099066931851541
],
[
-0.8929568952560322,
-2.4903210382277394,
-0.5095211704313767
],
[
1.4109983615435673,
-0.29082517663511326,
-0.398039613110371
],
[
-0.033572161795384386,
-0.0018439931796342584,
-0.45681028028312815
],
[
-1.0835720883598954,
0.9630232944870575,
1.8697246336126114
],
[
-0.03279081677821931,
-0.18519568366567637,
0.21425917730499033
],
[
0.4067940194050514,
-0.643963553780536,
-1.1494675970907093
],
[
0.4490882195514402,
0.26965677276780037,
0.2383127010292
],
[
-0.7849328520180844,
-0.030426658906759052,
-0.25554759564342366
],
[
-0.4054633690227668,
0.45201581093964377,
0.9021518647750015
],
[
0.3267002679622644,
-0.8569619078409189,
0.24080444764745132
],
[
-0.1436274615293089,
0.2760496606954648,
0.3001711094814685
],
[
0.1381830536729097,
-0.22164699513986377,
-0.03111410831530845
],
[
0.04709506144445027,
0.5469593082620149,
0.23349086791592952
],
[
-0.7718783065818542,
0.7751913254839841,
-0.17888042982233937
],
[
0.7256176251459304,
-0.14936102845815738,
0.8341785408667232
],
[
-0.032007117976163124,
-0.2874126647422624,
-0.5371015074754325
],
[
0.3243754495915796,
0.3915916955967494,
-0.3469858501116502
],
[
-0.3450125375410737,
0.20614778694662014,
0.07017778087630018
],
[
0.12085648934144713,
-0.12398033740907428,
-0.8164603094505187
],
[
-0.2886078350758089,
-0.08709561658398375,
0.273166902786875
]
] |
[] | null | null | null | null | null | null | 3.629535
| 1.12073
| null |
CO_1151835542063228798050320
|
11518355420632287980503205738673931993282789309917967759503134051623385896193695878593736875217545388308030314905546731707332841264209728374900634536134991
|
118480416529908292414542837385883434698576925781726468763843815659243485464602983192690911316825535508248329887265290943228060251311994672050078067389671
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.6919208926,
-15.6906160171,
-10.4694175912
],
[
14.3037068587,
-14.8975295171,
-10.0433562397
],
[
15.6799898997,
-15.5483060984,
-10.0945957368
],
[
14.3391320064,
-17.680948218,
-10.0331838716
],
[
14.8542522784,
-15.4954110976,
-11.9568155258
],
[
14.4060537351,
-16.3418069153,
-12.4718455899
],
[
14.1943324337,
-14.1870844716,
-12.2969753431
],
[
14.620600043,
-13.425176395,
-11.6372316868
],
[
14.5132292855,
-13.9286370174,
-13.307469234
],
[
12.6862142772,
-14.0617515886,
-12.1094094664
],
[
12.1554509819,
-12.8275783548,
-12.5314961856
],
[
12.8185113374,
-12.1383963438,
-13.0671202837
],
[
10.8275634181,
-12.5442589441,
-12.2657413824
],
[
10.3335780309,
-11.625875687,
-12.5353809752
],
[
9.9695978352,
-13.4858207724,
-11.6420951743
],
[
8.7150611679,
-13.0509133706,
-11.3863864844
],
[
8.2123480048,
-13.7243938589,
-10.9118439244
],
[
11.8681767167,
-15.0095684196,
-11.5557991513
],
[
12.2593278332,
-15.9662539648,
-11.209346492
],
[
10.5080101733,
-14.7344339244,
-11.2289961086
],
[
9.8174942122,
-15.5052165953,
-10.8006611086
],
[
16.3128964984,
-15.3306703935,
-12.3066319283
],
[
17.0065416684,
-14.5019014424,
-11.7060739858
],
[
16.6686040244,
-16.1169654681,
-13.3529218921
],
[
15.99172683,
-16.8332298252,
-13.6052420591
],
[
17.5823619311,
-15.7773658939,
-14.4300007174
],
[
18.5498504442,
-15.8605151877,
-13.9828065598
],
[
17.4313407646,
-16.7400875253,
-15.5732730947
],
[
18.2711938234,
-17.4588178268,
-15.4962373999
],
[
16.5498831243,
-17.3811075001,
-15.423942647
],
[
17.444832978,
-16.2176884712,
-16.9560595181
],
[
16.5726360241,
-15.1769882794,
-17.4520893346
],
[
15.9259526319,
-14.6476667321,
-16.7414218187
],
[
16.4806104349,
-14.7934143147,
-18.7260637563
],
[
15.897877995,
-13.9112356198,
-19.0807375131
],
[
17.3429147372,
-15.4487192148,
-19.6394426595
],
[
17.1682662793,
-15.0861465945,
-20.952782429
],
[
17.6518015644,
-15.6735213809,
-21.5725043931
],
[
18.2409301483,
-16.8321705544,
-17.9080910564
],
[
18.8999696231,
-17.6328068201,
-17.6025425909
],
[
18.2514737859,
-16.4622616305,
-19.244932043
],
[
18.8114566219,
-17.0637876308,
-19.9972588335
],
[
17.2802786639,
-14.2892207363,
-14.8276690771
],
[
16.1613348391,
-13.8078870911,
-15.0101509107
],
[
18.436853008,
-13.6913944269,
-15.1383864938
],
[
19.2243523406,
-14.1932916841,
-14.75176126
],
[
18.7542297673,
-12.3522573358,
-15.6935893287
],
[
18.0935996721,
-12.1821197066,
-16.5485733315
],
[
18.4621767389,
-11.2379604612,
-14.6635632594
],
[
17.3688580969,
-11.1011705506,
-14.5793767109
],
[
18.9656040373,
-11.4835259223,
-13.7260965993
],
[
19.0425765734,
-9.8644149464,
-15.1288404455
],
[
18.7457654066,
-9.4590867477,
-16.2516034565
],
[
19.8087242175,
-9.2934097873,
-14.2895172241
],
[
20.3419188635,
-12.4328378984,
-15.9829748462
],
[
21.0105336689,
-13.1297496485,
-15.2459589736
],
[
20.9080805106,
-11.7335203295,
-16.968588474
],
[
20.2610249661,
-11.0647897701,
-18.1273041103
],
[
19.2648119754,
-11.5073986175,
-18.2365842534
],
[
20.2025893795,
-9.9748708494,
-17.9287095507
],
[
22.3781867216,
-11.7121947394,
-17.06659963
],
[
22.7102511395,
-12.7173054532,
-16.8400007069
],
[
22.6091278095,
-11.2197942668,
-18.5062856863
],
[
23.3671937262,
-11.913233295,
-18.9460348703
],
[
23.0016072335,
-10.2048886306,
-18.5893709636
],
[
21.2656366912,
-11.3969997741,
-19.2589069287
],
[
21.1352268724,
-12.4409417504,
-19.5542761954
],
[
21.2039349519,
-10.6949198002,
-20.1151755914
],
[
23.1867541042,
-10.7129238313,
-16.1786505575
],
[
24.3960244532,
-10.7220023081,
-16.278794587
],
[
22.513728353,
-9.7712960033,
-15.4672557593
],
[
21.4420009431,
-9.7115124085,
-15.4662900994
],
[
23.1054009027,
-8.6374015644,
-14.5789299332
],
[
24.1639313056,
-8.6170726134,
-14.844812713
],
[
22.4305455588,
-7.2848541275,
-14.9231984456
],
[
22.419009475,
-7.1995712463,
-15.9948717917
],
[
21.4345835889,
-7.275230505,
-14.4910331891
],
[
23.259041135,
-6.0407752185,
-14.5244060522
],
[
23.0686976826,
-6.0016667202,
-13.4557559009
],
[
24.3312641368,
-6.254375678,
-14.7051331625
],
[
22.7488889782,
-4.8116729582,
-15.4436397413
],
[
23.4885167464,
-4.4835408883,
-16.3631589281
],
[
21.5836925666,
-4.5326099253,
-15.1598833885
],
[
23.1352873752,
-9.117112388,
-13.1026537017
],
[
24.1137853743,
-9.0635875708,
-12.3530548509
],
[
22.0069316119,
-9.7821577218,
-12.648281677
],
[
21.1619990829,
-9.7940055494,
-13.2606635004
],
[
21.9611657954,
-9.9132949001,
-11.1896268988
],
[
22.0076431919,
-8.9971888884,
-10.6243355486
],
[
20.6463940912,
-10.5089217301,
-10.6891687807
],
[
20.5141869903,
-11.519787823,
-11.1930180704
],
[
19.4968399953,
-9.6717539009,
-10.9610787688
],
[
19.3630435255,
-9.5062776043,
-11.9354879331
],
[
20.640090406,
-10.6810764791,
-9.2275506288
],
[
20.9904032913,
-9.7306168897,
-8.743490297
],
[
19.6387979086,
-10.9203380826,
-9.0002920382
],
[
21.3046991968,
-11.5186096243,
-8.9286077263
],
[
23.0193806768,
-10.9936597706,
-10.7016826623
],
[
23.802483916,
-10.8441513696,
-9.7529986153
],
[
22.8850760909,
-12.1751005304,
-11.4079510585
],
[
22.3397962577,
-12.0482342773,
-12.2499715745
],
[
23.7757587561,
-13.3880654004,
-11.3380650904
],
[
24.3197155993,
-13.2993384156,
-10.4003759986
],
[
24.4021524363,
-13.4896144641,
-12.1887602197
],
[
22.9837216104,
-14.6667107963,
-11.1491623706
],
[
23.4555532689,
-15.798223905,
-11.3884406928
],
[
21.839555463,
-14.4980212904,
-10.490176171
],
[
21.4919653447,
-13.5786093417,
-10.3286340025
],
[
21.0761381405,
-15.6406443758,
-10.0694990336
],
[
21.7873716428,
-16.4585027308,
-9.7282841509
],
[
20.3004939339,
-15.1856804066,
-8.8363287492
],
[
19.5711996693,
-15.9651276465,
-8.6055496102
],
[
19.6045836956,
-13.9659020801,
-8.8501966294
],
[
18.960101426,
-13.8745734945,
-9.5671065651
],
[
21.2643631975,
-15.1346085651,
-7.6184402411
],
[
21.6872888241,
-16.0778039365,
-7.3501216818
],
[
22.0513277027,
-14.4440629414,
-7.8883888025
],
[
20.7009921906,
-14.6908657536,
-6.8180308251
],
[
20.1976794015,
-16.1644276088,
-11.2616289455
],
[
19.4842801434,
-15.4440913136,
-11.9411548953
],
[
20.3865788966,
-17.5305177072,
-11.4828698675
],
[
21.2433330557,
-17.85490199,
-11.0398390753
],
[
20.0187385239,
-18.3616244462,
-12.6285559806
],
[
20.1955475307,
-17.9648431512,
-13.6267513662
],
[
20.7934228082,
-19.7075604951,
-12.5047045955
],
[
20.4389151572,
-20.2643186989,
-11.623409004
],
[
20.5032314413,
-20.3059071598,
-13.366249023
],
[
22.3049878276,
-19.6136410273,
-12.5149374296
],
[
23.0955946265,
-18.5933404907,
-12.95569129
],
[
22.7566850042,
-17.5686639735,
-13.1328474207
],
[
24.4482603884,
-18.9640879945,
-12.8145935149
],
[
25.1740689003,
-18.3706977455,
-13.1248672428
],
[
24.5383936405,
-20.2653871999,
-12.3961945621
],
[
23.2167680011,
-20.6449797664,
-12.1028656173
],
[
23.0688247057,
-21.9203703125,
-11.5381794651
],
[
22.0711634734,
-22.3318819562,
-11.3838762872
],
[
24.1505065221,
-22.7226627394,
-11.2807823385
],
[
23.9092367886,
-23.6563873655,
-10.7417169222
],
[
25.6501112066,
-21.0815705401,
-12.2179227839
],
[
26.676656635,
-20.888138926,
-12.4817467361
],
[
25.4191440252,
-22.320540344,
-11.6009970545
],
[
26.2573967555,
-22.9973913095,
-11.4606356557
],
[
18.5235840345,
-18.8567277945,
-12.5870284872
],
[
17.9409973067,
-19.2888103402,
-13.6072306909
],
[
16.1044300327,
-18.3982645297,
-10.1202740854
],
[
14.763281815,
-18.5372865802,
-10.1309710219
],
[
16.6994172725,
-17.4075540724,
-9.6635920579
],
[
18.0325526203,
-18.8773930179,
-11.3257906476
],
[
18.5651426593,
-18.4192812945,
-10.5838994454
],
[
16.8600574187,
-19.5462611475,
-10.9175302875
],
[
16.2969130182,
-19.8315990117,
-11.8102407227
],
[
17.0907886494,
-20.6851349039,
-9.8475231393
],
[
16.8906108456,
-20.3107923062,
-8.8464046534
],
[
16.3455832457,
-21.4585347931,
-9.9744858257
],
[
18.3889940077,
-21.5148947789,
-9.8904471094
],
[
18.6709561595,
-22.4482102758,
-10.8868075919
],
[
18.1489695336,
-22.4997089898,
-11.8454413137
],
[
19.6027728321,
-23.4777581393,
-10.6284849162
],
[
19.7162000758,
-24.3129083775,
-11.3436787712
],
[
20.3396824562,
-23.5005431442,
-9.432622789
],
[
21.2245690319,
-24.4512521471,
-9.0685809798
],
[
21.3366623508,
-25.1150805409,
-9.7483756857
],
[
19.1659482351,
-21.5512375805,
-8.7101968259
],
[
19.0527605483,
-20.7839399665,
-7.9557891243
],
[
20.1689379035,
-22.4751726851,
-8.4922615441
],
[
20.8907863828,
-22.4066377066,
-7.6852684893
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_167145",
"chig_aimd_train_dir47_file4752_ix195_943395"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4881047580894902559442618
|
4881047580894902559442618641797947039911509135641218449134531667350493187677896528983139002431300727940220961667568908503861629370500128682534855407272030
| 2025-04-16T20:57:06
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.929881
|
[
[
-0.771907498956781,
1.5546671081877523,
-0.5915789798523532
],
[
-0.664444600758012,
0.07962811564741516,
1.6691469003762194
],
[
-0.3234253069046282,
-0.6301175053167378,
0.0681569898793884
],
[
0.6182063687155585,
-0.06354166941693407,
-0.7115243884514868
],
[
0.4689116462417267,
-0.8982078600903226,
1.922863956149259
],
[
-0.5100490577145563,
-0.30210127023608757,
-0.47163538081039014
],
[
-0.1725841232670912,
1.6080566775148344,
-1.3563758579214138
],
[
-0.01524304836862604,
-0.3822398306682408,
0.5373618741803294
],
[
-0.31047720696824804,
0.38227305849171517,
-0.04231093242765518
],
[
1.6571573133491317,
-0.3650376713514044,
1.0450477318642135
],
[
0.17505017689465827,
0.8043610278840898,
-1.321413599749836
],
[
0.030995472114519414,
0.256475063082401,
0.341263396312854
],
[
-0.804952565320319,
-1.883175559145643,
1.5031416466968532
],
[
0.40184905477002064,
0.02704440335402871,
-0.051959344319918735
],
[
0.435474316864093,
1.7258763707336848,
-0.5896093897993848
],
[
-0.8124102592733645,
0.07961166092228622,
-0.7553640619882681
],
[
0.3245683238957203,
-0.3332404320745086,
0.32738860990427543
],
[
-1.0391166565321843,
-0.5205742041376934,
0.6992512098015304
],
[
0.35662923878205366,
0.20211681467220752,
-0.23958361425574526
],
[
-0.47991099460455594,
-0.8759272343574813,
-0.1909459529432666
],
[
0.341384448884722,
0.24420379739288214,
-0.002179705491294082
],
[
0.3003471317742443,
0.3935661319975687,
-0.810849686284867
],
[
1.2022943995800057,
0.18629312158517772,
-0.4311892609938164
],
[
-0.9723505521591842,
-0.42817445167112755,
0.1164947653910469
],
[
0.164416682895788,
-0.5394415070783803,
-0.003839951065660198
],
[
-0.9046042909404475,
0.04368036991957888,
0.16753389138522518
],
[
0.2869950461586692,
0.05004544508958788,
-0.15284543283288457
],
[
-0.6388239978029064,
-0.822297641557694,
1.304400867054531
],
[
-0.5203621539698213,
-0.11109552843544819,
-0.06733107261191541
],
[
0.4531968748906752,
-0.1536229138332342,
0.012087161615093807
],
[
1.648625700277526,
0.02007774430407021,
0.2011288345529892
],
[
-0.8831006645664233,
0.7755466980220466,
-0.43263201956538283
],
[
0.5462286907106765,
0.2134135481094813,
-0.5681878547347189
],
[
-0.13100114439608265,
-0.49981944599161415,
0.5015302231098275
],
[
-0.11449128627792383,
0.19899341831358835,
-0.44550394122658776
],
[
-0.003289894666286434,
0.4989226049676072,
-0.7905214121919477
],
[
-0.501275766717975,
0.8123384756370322,
-0.19814699998788463
],
[
0.3643214486232728,
-0.22784529716720664,
0.3693714356026646
],
[
0.45498402076376593,
0.16787600109373935,
0.6071462437220437
],
[
-0.16365082932068659,
0.1372541249825029,
-0.2099575197681003
],
[
-0.9685620414976643,
-0.9062715298410219,
-0.10905732759375804
],
[
-0.07202728164046576,
-0.009611042495836294,
0.11918418640193362
],
[
1.5433343387119662,
-0.3275993022239849,
1.1104748836610532
],
[
-0.5197296661187639,
0.5468977234531647,
-0.7120353883484998
],
[
-1.0854577911520278,
0.6794540012816784,
-0.9046502945096603
],
[
0.644809778905399,
-0.327492622706215,
0.4344200906255984
],
[
1.2407903501098168,
0.2524914358985321,
-0.4432672823043447
],
[
-0.6725897141870822,
0.48485267482529354,
-0.11830255382157574
],
[
0.38593364842753436,
-1.1402153203927725,
-0.4384022102986815
],
[
0.02993470425882452,
-0.27012077588001066,
0.05899897342264018
],
[
-0.42357133279416653,
0.25817610940897207,
0.17147975460756942
],
[
1.1266750353891757,
2.272299889526019,
-0.1853183226613496
],
[
-0.07018605041651299,
-0.9060477325178031,
0.03413237892629965
],
[
-0.42071811012396754,
-0.6178238174451349,
-0.30124787491100713
],
[
-1.662497183223841,
0.030706824616127337,
0.8016057798092715
],
[
0.13799231818371052,
-0.2915607140050449,
-0.009344126010323275
],
[
-0.3795295521299664,
-0.4747561675970895,
0.6784594142379334
],
[
-0.1270795782203196,
0.025750447525798,
-0.3546468974735943
],
[
0.17260010723524188,
-0.035041070508920164,
0.5747107559436692
],
[
0.08755961425391685,
-0.3368310207197801,
-0.16779796972317587
],
[
0.4091320652304827,
0.5314278246438079,
-1.4586748160195369
],
[
0.07090312758216571,
0.12149060171225017,
0.3198792306446154
],
[
-1.7774911427146545,
-0.7260409363514799,
0.5044040339146926
],
[
0.775070656592659,
0.1282271259071848,
-0.8557934291559238
],
[
0.04832372899419272,
-0.228980058223779,
0.12055565658439334
],
[
0.9062783109184193,
-0.5745960272979133,
0.6732326022298781
],
[
0.4324788956539465,
0.5096298173323561,
0.2767537797990928
],
[
-0.5562007847608385,
0.6450332034326293,
-0.17525161190084226
],
[
0.5155914428874748,
0.11779969557126123,
0.4932862071771132
],
[
0.24715663006276195,
-0.010655578759767654,
-0.11945953297483698
],
[
-1.737029074304732,
-0.16020315215367648,
0.8833938862988061
],
[
1.3646574146822874,
0.3324922005929966,
-1.0326759201033346
],
[
0.08667157611328884,
1.2561561354351056,
-0.2099959476874439
],
[
-0.3359347429714639,
-0.6525952938681572,
0.4435189440868524
],
[
0.28116533596071946,
-0.5584351497632397,
0.22083443866292873
],
[
-0.4297602904315486,
-0.16591015260634936,
-0.10259815817201537
],
[
0.23781819939553359,
0.678221213928092,
-0.658692687912706
],
[
-0.339365562684832,
-0.3246387170302268,
-0.1348860024120989
],
[
0.31727973237998475,
0.16404184333216373,
-0.0015674901228248555
],
[
0.1869700701198603,
0.48242676343438956,
0.5207144135253226
],
[
-1.3439719884266597,
-0.05166781241460808,
-0.26192974595816293
],
[
2.4682873585442078,
-0.1805943906727176,
0.7562539260128984
],
[
-0.8301833760551799,
-0.1784556301539744,
-0.704081304291598
],
[
-0.05094754063223609,
0.40070061454969386,
0.6070479371477535
],
[
0.5921899598238969,
0.20589675374712957,
-0.109709674314336
],
[
1.8803014435732541,
-1.3912442177632374,
0.21147833692161616
],
[
-1.5240161539894101,
-0.20713731539370325,
0.3788226139267464
],
[
0.3144319383812976,
0.8614473646847105,
0.5531530714301689
],
[
-0.47777582326762935,
0.6027000665139783,
-0.23382973674836816
],
[
0.9234425402842762,
0.4878631711432975,
-0.7472000829052673
],
[
0.6699169193330564,
-0.24023521266320755,
-0.0977128762699519
],
[
-0.8797770713196844,
-1.1327212257686423,
0.5246410464611634
],
[
-0.33634720227626685,
0.5284059049859507,
-0.051645934460244486
],
[
-2.85946459752042,
0.8650778533853096,
0.045941306840432905
],
[
-0.1759789640858578,
-0.15324996001866142,
0.13460286794051532
],
[
0.6838835087946654,
0.40120205780793505,
-0.5253973488397702
],
[
1.7273474209833009,
-0.7048398597729676,
0.7183723813681316
],
[
0.09591496557254992,
0.5477514371514615,
0.6783351724916235
],
[
0.9734317367178131,
-0.7279791952145798,
0.47314688350646983
],
[
-1.5556559046485512,
-0.47283974859241285,
-2.0530122086309026
],
[
0.5305524397976811,
-0.5188169254819031,
0.6200433467998756
],
[
-1.183102965493551,
0.09036901570806222,
-0.7721330105973194
],
[
0.4258089767685837,
-0.2841153114350667,
0.460393241576897
],
[
-0.19746617383069354,
-0.18582883003227554,
1.1166482301262732
],
[
-0.05425609414591943,
-0.6195938800100795,
-1.3424482705393936
],
[
0.3043393006121862,
0.33761286370530946,
0.3248763703912092
],
[
0.13387389939916997,
1.1489551495479597,
-0.1838892786283395
],
[
-0.05135254129612976,
0.146448438707069,
0.28184463828029316
],
[
-0.1957929511463324,
0.07999484893914277,
0.07207772066560054
],
[
0.11175143712645673,
-0.29513863575012206,
0.2692350915242737
],
[
-0.24507965843826426,
-0.3211421328391151,
0.9624526472318791
],
[
0.21218088864940907,
-0.30266411598689275,
-0.49762142995866426
],
[
1.4587800887086493,
0.9516935454751202,
0.15620403080660533
],
[
-0.4281889716667101,
-0.6177942658799124,
0.10062475580386501
],
[
-1.2636991506890305,
-0.26825003662905306,
-0.3214339994444738
],
[
0.5027207566231954,
0.052494935146481944,
-0.06120313650769296
],
[
0.08176160804182406,
-0.2622444755700594,
0.05173266803205855
],
[
0.21473134927528514,
0.3354102952074777,
0.07860965877584955
],
[
0.42016119373417704,
-2.6917327433018676,
0.12257937008416413
],
[
-1.3129167628295693,
1.4511097867543183,
-0.7395197481129091
],
[
0.22654443781034153,
0.7279932635011543,
-0.21889121644301804
],
[
0.36943031832088274,
-0.14423142640553552,
0.27619632190272037
],
[
-0.3959136011259802,
2.1164497591214917,
-0.6563037649588249
],
[
0.5195906404264269,
-0.3881436864508298,
-0.3694901098993941
],
[
-0.6074084880125763,
-1.53787238223272,
-1.3119007114445282
],
[
0.20793810022504416,
-0.05921332567376993,
0.1940167796252253
],
[
0.549594388135011,
0.4237782998751292,
-0.14204265952269532
],
[
0.2536627200774264,
1.0681621743298908,
1.688602431848595
],
[
-1.4202301480678274,
-0.13876846582614494,
-1.5676976096432913
],
[
0.3880091207046621,
-0.15476298383121992,
-0.592681519906734
],
[
1.8749332684148026,
0.27768158465925685,
0.9353411623690231
],
[
-0.9294731548663825,
0.12494166941795894,
0.4537627138939431
],
[
0.7337757020793026,
-0.7970210612715403,
0.9944557678554351
],
[
0.3171946070010847,
-0.13987795838965505,
0.9534495315900745
],
[
0.04738488175358,
-0.4176915155499915,
0.43508367564860434
],
[
-0.875847834254201,
-0.0173014536644393,
0.34534851108203934
],
[
-0.1435746714404216,
0.29048297168674797,
-1.2258246918891846
],
[
-0.4405643590037126,
0.3368030419726699,
0.02309327472848876
],
[
-0.5858664473249015,
0.9111176273472104,
-1.4279936299713216
],
[
-0.17521951879216513,
-0.047500187280719655,
0.1953254676978496
],
[
0.7626539242757311,
-0.7143551671704929,
0.7603526111002942
],
[
-0.3229469661131216,
0.12077832463509214,
-0.7998368002574906
],
[
0.6344004686314292,
-0.13821605564188008,
0.8366019624158059
],
[
-0.7597680098463624,
-0.4270335217933434,
-0.3860703965268612
],
[
2.075663828958523,
3.9896846860214943,
-0.04468036658686556
],
[
-0.6705688197869036,
-2.9344467118676385,
-3.3775468808869915
],
[
-0.2744392446111866,
-0.20882252197246953,
0.6758217656100967
],
[
1.1375646211841985,
-0.30269545806131565,
0.9446259920480605
],
[
-0.23276006532716614,
0.6266282600364369,
-0.18498636279982253
],
[
-2.022622393940821,
-0.5394417846345178,
1.9382685503532961
],
[
0.17412618979195346,
0.19720214719437631,
-0.40109467895754436
],
[
0.1752056083316295,
-0.42552884099174004,
-1.6855447319392545
],
[
0.09320865717549646,
-0.3316201355359649,
0.20473589969249845
],
[
0.27425300988523577,
0.169744775682626,
0.5904625157317436
],
[
0.6471719993261744,
0.7696937601849864,
0.19823934998977413
],
[
1.3165995708620775,
-0.3491391115780058,
0.6234542532209509
],
[
-0.5851481837428182,
-0.24040594778367885,
0.0552963935970468
],
[
-1.4734190116538712,
-0.1564417222635282,
-0.8979894587849526
],
[
0.1403072724269615,
0.19104078190242293,
-0.2713098100460086
],
[
0.2025875090642412,
1.4456275115331276,
-0.49785055255012806
],
[
0.21610935835380657,
-0.6446519038859628,
0.8876670045340338
],
[
0.5134917334288152,
0.743745309008782,
-0.30679106281981333
],
[
0.6579691344371794,
0.39099830506513183,
0.8521062781862063
],
[
-0.1992684056961962,
0.16351323766839299,
-0.13367910125003732
],
[
-1.430206269403121,
-2.336503786117796,
0.8178302938913017
],
[
-0.07313504355982474,
0.019559634071889053,
0.32492713051069905
]
] |
[] | null | null | null | null | null | null | 4.524209
| 1.123663
| null |
CO_1119143367602565020783608
|
11191433676025650207836088187709512610632253245155459915107498128270911475152203551536498550602344828881253266198909406640807231721816595181449324168096157
|
12405114153883632156372569533318646922512838968129586752464844472752288152879610812813028782895860550247320701374830818929434229592300043773530958182785651
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3532114894,
-18.0017959482,
-12.1461497867
],
[
15.0895030021,
-21.5782435894,
-10.0760088809
],
[
14.4754826527,
-18.6490524387,
-12.9116340337
],
[
13.3928675384,
-18.0305151715,
-11.7520234391
],
[
14.582473642,
-16.6412064604,
-12.8063862487
],
[
14.019269551,
-16.4108717265,
-13.7031977069
],
[
14.1900563285,
-15.610228714,
-11.743269797
],
[
13.0985594454,
-15.6725008385,
-11.6606297359
],
[
14.7093291423,
-15.8625669159,
-10.8084288148
],
[
14.4540266878,
-14.1526404625,
-12.2282399073
],
[
15.5869457709,
-13.5103597781,
-11.6756276656
],
[
16.1990036715,
-14.0835619455,
-10.9884176347
],
[
16.0235488911,
-12.2412322014,
-12.1632742542
],
[
16.8291979517,
-11.6852424522,
-11.7025107856
],
[
15.2575364581,
-11.6310182048,
-13.129308045
],
[
15.5955511023,
-10.3921067089,
-13.5941723917
],
[
16.3491905844,
-10.0036321608,
-13.1216304251
],
[
13.7636980186,
-13.484024864,
-13.2451861727
],
[
12.8213986655,
-13.9410172281,
-13.5810720969
],
[
14.1114415394,
-12.2041373399,
-13.6561026867
],
[
13.4716035852,
-11.7056237663,
-14.378408287
],
[
16.0556578024,
-16.7447020305,
-13.2648430384
],
[
16.4989851798,
-17.8975448085,
-13.2719130903
],
[
16.6711061567,
-15.6285635855,
-13.7709665029
],
[
16.1191439125,
-14.7597633453,
-13.7563063354
],
[
17.9202560076,
-15.4768864387,
-14.5779187306
],
[
18.693811364,
-16.0216081217,
-14.0440215329
],
[
17.7606674948,
-15.9680494897,
-16.042571961
],
[
17.7305184392,
-17.0596454762,
-15.9576691728
],
[
16.8009673945,
-15.580121565,
-16.4322354414
],
[
18.9199129652,
-15.6453567213,
-16.8929836725
],
[
18.7716318874,
-14.7786817283,
-17.9495582541
],
[
17.750554778,
-14.376371099,
-18.0200756805
],
[
19.8129501334,
-14.4662243152,
-18.8122015387
],
[
19.6941953607,
-13.8263772607,
-19.6635144719
],
[
21.059500063,
-15.0542809116,
-18.5852421596
],
[
21.9414306093,
-14.9185876381,
-19.6372912941
],
[
22.7267305335,
-15.4508277831,
-19.5079572589
],
[
20.2248659516,
-16.1004435348,
-16.6179869413
],
[
20.4323887438,
-16.7081825344,
-15.7272861929
],
[
21.3335316335,
-15.7227991719,
-17.4012551526
],
[
22.3336134594,
-16.0931148769,
-17.1891328593
],
[
18.0896345365,
-13.9487535396,
-14.5209478141
],
[
17.220234744,
-13.2163276412,
-14.956492846
],
[
19.2052196935,
-13.5411560829,
-13.8345642933
],
[
19.6821896465,
-14.2684862501,
-13.3377110916
],
[
19.3453631195,
-12.1296666685,
-13.4411619839
],
[
18.3999931787,
-11.6765645109,
-13.6561634285
],
[
19.646819324,
-12.0020540851,
-11.9370420771
],
[
18.89510172,
-12.6151536085,
-11.4279467001
],
[
20.6497172032,
-12.4536156249,
-11.7743851947
],
[
19.5529807464,
-10.5978770645,
-11.3640803528
],
[
18.5920387053,
-9.8608740115,
-11.7353731317
],
[
20.5394090897,
-10.2364898089,
-10.6450458335
],
[
20.4851865116,
-11.4152889804,
-14.321908379
],
[
21.6555521431,
-11.7790958836,
-14.294592493
],
[
20.1221009982,
-10.314989402,
-15.054345744
],
[
18.7846629346,
-9.7761996431,
-15.421133513
],
[
18.034862022,
-10.5647747249,
-15.573311166
],
[
18.4469300335,
-9.0394405025,
-14.6687333977
],
[
21.1911849241,
-9.6544760288,
-15.7607569944
],
[
21.6643099303,
-10.3674906752,
-16.4576662912
],
[
20.515856677,
-8.5445316878,
-16.6053844482
],
[
20.984382595,
-8.3793798693,
-17.5429027436
],
[
20.4589722522,
-7.5836918773,
-16.0754757467
],
[
19.0642674821,
-9.1207890674,
-16.7964346878
],
[
18.9809365379,
-9.9199127098,
-17.5676516779
],
[
18.3377450623,
-8.3700398618,
-17.025574171
],
[
22.3093412695,
-9.0246596596,
-14.9642662209
],
[
23.3343448711,
-8.7264680084,
-15.5672823035
],
[
22.104661366,
-8.7281518932,
-13.6591142559
],
[
21.199438772,
-8.9603767247,
-13.1547177004
],
[
23.1257269223,
-8.0561314839,
-12.8545740958
],
[
23.6361090289,
-7.3017560699,
-13.5084661886
],
[
22.4500544506,
-7.267661307,
-11.6597785603
],
[
21.726861773,
-6.5761069895,
-12.0921148058
],
[
21.9328259319,
-7.9971473005,
-10.9717710304
],
[
23.438819213,
-6.3385316042,
-10.9245812175
],
[
23.8358083223,
-6.8653449194,
-10.0504873486
],
[
24.2575787159,
-6.2022394713,
-11.65061645
],
[
22.8246868247,
-4.9487943672,
-10.399374247
],
[
21.6198121227,
-4.6971869638,
-10.7929847274
],
[
23.6066597154,
-4.3305000881,
-9.628765558
],
[
24.2034087646,
-9.0807730882,
-12.4802329053
],
[
25.3958819633,
-8.8476149581,
-12.5024687063
],
[
23.6858999217,
-10.2741690177,
-12.0434915949
],
[
22.7092130698,
-10.2797764921,
-11.8939240175
],
[
24.5065608667,
-11.2798766683,
-11.31766418
],
[
25.5761196096,
-11.0077333589,
-11.339248734
],
[
24.1281115718,
-11.4103698232,
-9.8000780972
],
[
24.9774664108,
-11.8083323226,
-9.2657638425
],
[
23.1643217447,
-12.4033069883,
-9.6112347876
],
[
22.3058474851,
-12.0866551054,
-9.927530976
],
[
23.7961953756,
-10.0801965157,
-9.1987016983
],
[
23.6991009244,
-10.1712914721,
-8.1151575491
],
[
24.5278681356,
-9.313243292,
-9.3583984503
],
[
22.774774095,
-9.6791597877,
-9.6038634747
],
[
24.52702272,
-12.6890535799,
-11.8493633925
],
[
25.2682297474,
-13.5209178787,
-11.3518674
],
[
23.6452676796,
-12.9950505538,
-12.7838522672
],
[
23.0678661024,
-12.2757195018,
-13.2690481905
],
[
23.7502225877,
-14.280359673,
-13.4701146287
],
[
24.7852830377,
-14.5914657769,
-13.5177148661
],
[
23.4644970914,
-14.1379478545,
-14.5503623644
],
[
22.8723803125,
-15.4589355438,
-12.9083001457
],
[
22.5317202931,
-16.3771552518,
-13.66590374
],
[
22.5214255161,
-15.4735042555,
-11.5975027185
],
[
22.813972647,
-14.6620743958,
-11.0646631357
],
[
21.7703272556,
-16.5341101506,
-10.9692112509
],
[
22.3774557951,
-17.4353522243,
-11.0406150228
],
[
21.5474088702,
-16.2159336861,
-9.4747392472
],
[
21.1446876092,
-15.1924457691,
-9.2963548099
],
[
22.7641257802,
-16.4120353864,
-8.7905094245
],
[
23.3664864842,
-15.6508720239,
-8.9738738012
],
[
20.6812492988,
-17.2316594338,
-8.7535467837
],
[
19.616015179,
-17.2405461151,
-9.0436546242
],
[
21.0798128172,
-18.2242163917,
-8.9422886717
],
[
20.7036599333,
-17.0871858712,
-7.6742079342
],
[
20.4309602208,
-16.8668131461,
-11.6416750526
],
[
19.7242788313,
-16.0782194989,
-12.1992291011
],
[
20.1587483035,
-18.2540505605,
-11.5463386162
],
[
20.7546268622,
-18.7312821098,
-10.8948877263
],
[
18.9805461801,
-19.0843725579,
-11.8406068
],
[
18.2437688748,
-18.4519611408,
-12.3762551675
],
[
19.3920537314,
-20.3538606783,
-12.5462926105
],
[
20.1149637291,
-20.860974246,
-11.9051816409
],
[
18.4989557148,
-21.0374649701,
-12.5371256718
],
[
19.9833669069,
-20.2887121345,
-13.9573497484
],
[
21.3362996297,
-20.1959775928,
-14.1608700615
],
[
22.0796085383,
-20.1504055223,
-13.3712158848
],
[
21.5079038101,
-20.0283436648,
-15.5634084994
],
[
22.4253949602,
-19.9743529709,
-16.0301672354
],
[
20.2948876643,
-19.8310793834,
-16.1787931163
],
[
19.3177527853,
-20.005484836,
-15.1950188656
],
[
17.9796084442,
-19.8788206063,
-15.4947207385
],
[
17.2988635308,
-20.0296577013,
-14.689138293
],
[
17.6264754119,
-19.6004640571,
-16.7795478157
],
[
16.5949922944,
-19.6041813197,
-17.0841734534
],
[
19.9650877249,
-19.56885873,
-17.4823239357
],
[
20.7249719054,
-19.4039808626,
-18.2516428548
],
[
18.6094666379,
-19.3670745106,
-17.7626760988
],
[
18.3325621098,
-19.0644855505,
-18.7434607266
],
[
18.2956965867,
-19.4825367688,
-10.5544588789
],
[
18.9531067093,
-19.4805660211,
-9.5170321848
],
[
15.2935895024,
-20.5255419882,
-8.5492218565
],
[
14.721570297,
-21.5117375159,
-9.1308318323
],
[
15.0735031958,
-20.2739366784,
-7.3929769049
],
[
16.9296832822,
-19.8414080172,
-10.6164527799
],
[
16.4673263068,
-19.6149820808,
-11.4864548263
],
[
16.294759181,
-19.4714728308,
-9.3689034569
],
[
17.0741524507,
-19.4760215042,
-8.6012025089
],
[
15.6485644917,
-18.0138679604,
-9.3887649585
],
[
15.8274180465,
-17.6078041605,
-10.397584094
],
[
14.5471335547,
-18.0873675346,
-9.3707531738
],
[
16.3374655967,
-17.1368102098,
-8.4032730656
],
[
17.1491705513,
-16.0158234812,
-8.7224022947
],
[
17.337178734,
-15.6557224031,
-9.7404921933
],
[
18.0493236815,
-15.4565640541,
-7.7546334517
],
[
18.676082798,
-14.6117540363,
-7.9995502882
],
[
18.0253826097,
-15.9417513622,
-6.4593617922
],
[
18.6547318771,
-15.4040835727,
-5.388341134
],
[
19.1295310766,
-14.6213333777,
-5.6455131914
],
[
16.4027174228,
-17.608086049,
-7.1010621489
],
[
15.9001177299,
-18.5182316576,
-6.7959898749
],
[
17.2341191054,
-16.9943125375,
-6.1780425062
],
[
17.3002646259,
-17.4115396494,
-5.1842700992
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_72775",
"chig_aimd_test_143790"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879646275908953030668285
|
4879646275908953030668285124235320535686446696014750113523227434773320332338249899884018134790768114949015977126478013085694657358143928908450056793267456
| 2025-04-16T20:38:41
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.529355
|
[
[
-0.1651553849499143,
0.14644060454903257,
-1.0574169775913904
],
[
-0.8151431287043164,
2.0631634624466493,
-1.098857159271959
],
[
0.31282747614828144,
0.2542629379457975,
-0.5634161232253965
],
[
-0.1472221237190682,
-0.3428633605037604,
0.7365286943302195
],
[
0.8930517813590992,
0.04561042999206961,
1.2840136830320075
],
[
0.2798433687317152,
0.12243883143876408,
-0.3953445702271316
],
[
-0.41864103237506434,
-0.2639383462541358,
0.09194941763355563
],
[
0.2987184731767753,
0.5027663248102319,
0.7855529069868673
],
[
0.7344786837469948,
0.06000781106924617,
0.17585825981973088
],
[
-1.3850392571097343,
0.9176039265208192,
-1.4722970862080866
],
[
0.2150631594741891,
-0.1596601353398672,
0.5148148489783096
],
[
0.1833849536843183,
-0.25172371290121087,
-0.510548533589588
],
[
-0.7658341026335672,
-0.5226870322055555,
-0.46173991674441134
],
[
1.0707504397343703,
1.0390806422627812,
0.43235855602039225
],
[
-0.4230851224698217,
-0.9602567999463952,
0.09026266272692458
],
[
-0.030624665278303966,
0.4435980829608271,
0.9665916759201945
],
[
-0.15429845826039792,
-0.1892588878268349,
-0.17294924292362754
],
[
1.551809643262472,
1.0736640145376328,
0.5722770566540851
],
[
-1.3025547677136187,
-1.5115757831414427,
-1.459570650222261
],
[
-0.9684374786569993,
-0.005481649359312105,
1.0131318863190535
],
[
0.7733188882425386,
0.4808129105520564,
-0.07696949792550803
],
[
0.12842639760817984,
0.13921013927498363,
-1.2721418505568016
],
[
-0.08627489941238002,
-1.1303561835271365,
0.7890480925127373
],
[
-0.3040994077541341,
-0.7651049844295988,
0.5603451876978938
],
[
-0.32060363311538587,
0.4000639660777134,
-0.31414202827459403
],
[
0.5856348403338937,
2.0860217532511247,
0.08691516427756317
],
[
-0.008839553442689241,
-0.5108253686253069,
-0.16732772159787299
],
[
1.2211437049099763,
-1.0575949917576233,
-0.1827879440383595
],
[
0.21314861805514804,
0.30752368312916323,
-0.34749825683732066
],
[
0.10599321940300878,
0.2505783094715644,
0.5116333998487461
],
[
0.5737108409105406,
-0.4240262772359693,
-0.1947736044624438
],
[
-2.631384993992712,
0.9422398664246628,
-2.3300774989349256
],
[
-0.16438422243339953,
-1.004061912301787,
1.829477298413223
],
[
1.515545129789926,
-0.3372427262691902,
0.7939254150843886
],
[
-0.8998606687928884,
0.3153438490708848,
-0.8210480783846235
],
[
-0.712473725681412,
0.09744862105799207,
0.33226530933518683
],
[
0.051368389207350346,
0.5303246124681921,
-0.9893209901971913
],
[
0.46001459786150656,
-0.20883817940398797,
0.1709128842927712
],
[
0.5334297418233731,
-0.5300685451622871,
0.40216156937509473
],
[
-0.27905373784750576,
0.07211423834564523,
0.19590715461233807
],
[
0.6118177203218366,
0.07330313101243587,
0.9127783436785547
],
[
0.1563710597363001,
-0.3930830863574185,
0.02956991386005906
],
[
-4.46200658833217,
-3.380381183480488,
-1.7948023598243994
],
[
-0.11453282173755143,
1.384411259137371,
-0.14977248638395463
],
[
3.090846928604064,
2.0578487413349036,
2.139592716398584
],
[
0.46646880664757695,
-0.12115361318658581,
0.13176504147252893
],
[
2.223594942619318,
-0.17765967806479144,
1.1087631323752203
],
[
-0.5704736900737852,
0.38771294381575705,
-0.3400070302932774
],
[
-1.2730050664710983,
0.5005204983720372,
0.28408162918144575
],
[
1.0050522924652527,
0.4055503665450253,
-0.015376424977224476
],
[
-0.44675912899314957,
-0.00879382198733669,
0.23424354301677935
],
[
-0.07011945599149555,
-2.0162662441054278,
-2.844042851979772
],
[
0.14810791419921063,
1.1278384609197862,
0.7940895786551351
],
[
0.21565419349977694,
-0.12129620357049209,
1.6778759837550654
],
[
-0.16233787994501087,
-1.8952500239280177,
-0.41014788259760393
],
[
-0.8088617339886094,
0.8103759442175985,
0.5217346799540588
],
[
-0.37540219440511685,
-0.3076204876349449,
0.19175123309557873
],
[
0.3382772922812822,
0.5077157738816793,
-0.07901662954409139
],
[
0.024053591752674703,
0.8303346631980596,
-0.19298208299848033
],
[
0.26153687885129756,
-0.9784842271447192,
-0.009876301807940427
],
[
0.33032964371717505,
0.42476904739230625,
-1.2539840436896212
],
[
-0.18173775596955086,
-0.7762559900101577,
0.1950842659721296
],
[
0.6821439556357313,
0.967571337518705,
-0.4933841300708604
],
[
-0.9393626269851588,
0.17896471164827266,
1.143810891442825
],
[
0.22195910701642468,
-0.0540589612598659,
0.080680554097848
],
[
-0.9719320328787137,
-0.46234013189164375,
-1.0595310655464254
],
[
-0.4762959211541397,
0.2406285913441302,
0.39938442157680404
],
[
0.7127577445230413,
-0.5315590488317717,
0.05778301631130972
],
[
0.8157975217211233,
0.3910220578839925,
-0.38863821801702086
],
[
-0.6093862904618469,
0.2960901009104343,
0.9876082348112141
],
[
-0.6166541877185109,
1.2666539806746444,
2.0030639054682835
],
[
2.137526172177211,
0.5373209346500557,
-1.188666210914996
],
[
-1.9013603705923139,
-1.5564248576005209,
-0.989727860283305
],
[
0.1465882480873236,
0.8574642300269288,
-0.5597835991131229
],
[
0.18437815566851468,
0.13039397401858235,
-0.11707196514797998
],
[
-0.07885015572667152,
0.14705932343876166,
-0.12417498589558376
],
[
-0.7287139570600097,
0.18642040556444528,
0.2045942508225486
],
[
1.3666054070581684,
1.0459277752996277,
0.1679083227780591
],
[
-0.8219704464098598,
0.05270190222744468,
0.4743103090370802
],
[
0.18335808516175783,
-0.8740739566529357,
0.17839256504572432
],
[
0.002428948181584274,
0.6681708817008327,
2.220698902833209
],
[
-0.16526694074805978,
-2.639477714619131,
0.518757980177497
],
[
0.5773815806933469,
2.0273179988766015,
-2.967753271487455
],
[
0.7077476902526403,
-0.19092816758136108,
-0.48961258026624965
],
[
-1.4109896593423166,
-0.6728407365020185,
0.5769639430617834
],
[
0.7403841313956662,
-0.4689083291737703,
-0.42611646270952047
],
[
0.12676002402968103,
0.6411197516921787,
0.2926727290640395
],
[
-1.2743129463655578,
1.67579558077479,
0.7579637861074028
],
[
0.27898088752484135,
0.08303238249030061,
0.2348764744134289
],
[
0.3152302796301735,
-0.6592498709740795,
0.5872773876227896
],
[
0.23824656919774495,
0.3183675102574475,
-0.4283328600337298
],
[
0.6580581347174493,
-0.28756412331687403,
-0.20303516901800528
],
[
-0.9291076460870261,
-0.04758057787845144,
0.2188165919379848
],
[
0.5968241432191432,
-2.2620894019651745,
1.5007670967970703
],
[
0.7517656881654551,
0.4212388380914842,
-0.333141197591955
],
[
-0.8502858364611761,
0.25745493692972266,
-0.3545591842918833
],
[
-0.5051364256483998,
1.8430238121030809,
-0.7018716553911226
],
[
-0.7492858410863122,
-3.8423298414882305,
-0.736620140914093
],
[
0.5333360965595089,
0.5186679948450531,
-0.39725485306425984
],
[
-0.02091814075004677,
0.928123687810662,
0.8129241354138802
],
[
0.5140065075450698,
-0.2741472827659767,
-0.20880858974282504
],
[
1.3138740076882731,
-1.1411583336965858,
0.46954003061577154
],
[
0.06108699014872516,
0.4278445707594927,
-0.026301951570908266
],
[
-0.4252682946916953,
0.36611497556638634,
-0.9137172480630781
],
[
0.24456393736577606,
0.20129758052114208,
-0.5243906799406305
],
[
0.5297752445168848,
-0.3721247979284314,
-0.9647687878915606
],
[
-0.2534660851597371,
0.4938149543400912,
0.5090327859172885
],
[
-0.6031986416921326,
0.73233501973649,
1.0171346839243764
],
[
-0.03433323160882271,
0.938407934554464,
-1.0725405217160133
],
[
0.5214338145433418,
-0.4708422641476309,
-0.2251160876676751
],
[
-0.92373496200191,
0.4919598725206521,
2.135145619445671
],
[
0.52953588228086,
0.08298428908664114,
-0.1878911319985675
],
[
0.04467086164972724,
-0.10262213412424144,
-0.5202141403566803
],
[
-0.2833659397964802,
-0.06600892306662486,
-0.2358629007625052
],
[
0.16144850572532907,
-0.04744568287451285,
0.4170285482254482
],
[
0.4591135880531607,
-0.0902443685121004,
0.6036566392514472
],
[
-0.703685860266476,
-0.16950104874028293,
-0.20955970018897846
],
[
0.04395377087838151,
-0.11321413075942455,
-0.674322986958122
],
[
-0.09090286772705847,
-1.7828534919153585,
0.24230589573639502
],
[
-0.7122769900815943,
1.1291023917046776,
-0.4677236624352293
],
[
-0.2812435931857869,
0.16676777930195658,
-0.6976956056121211
],
[
0.3792207709270549,
0.3444826556632984,
0.22571295309328798
],
[
0.6931051645199088,
-0.8796181459407475,
1.7542688996221034
],
[
-0.03623828985983425,
0.9986359945821914,
-0.04968884259687715
],
[
-1.9690488974133227,
0.6115546977856636,
1.1946115667824106
],
[
-0.136939795377981,
0.1103551447176656,
-0.5032456071156949
],
[
1.3560347904089844,
-0.4329556581850636,
0.1978102563646945
],
[
2.13868356494354,
0.21123474875734183,
-0.3910824726032438
],
[
0.8890470354185367,
-0.06550750974090824,
-2.38943692254026
],
[
0.3121626557283499,
-0.3830763413282931,
-0.10698746902556712
],
[
-0.0032810128698880807,
0.6369516476378962,
3.6382519512057416
],
[
-0.41913630136981667,
0.2529677603263343,
-0.8019890766716722
],
[
-1.1554831147958493,
-0.6180219571524713,
-0.15457239256236663
],
[
-0.7271869329893418,
-0.7266089876404316,
-0.6473213054801514
],
[
-1.9220626053210892,
-0.0982761410761019,
-0.011330176230697741
],
[
0.20609783500529522,
0.07410849824118325,
0.7041787863608916
],
[
0.4449750933814814,
0.14354326133753367,
-0.5585919227215419
],
[
-0.7843424193641276,
-0.13121530888864885,
-0.4591527860547288
],
[
0.507863912667196,
0.2336796822812754,
2.2777423844219804
],
[
0.36829574230173534,
-0.01744098820969505,
0.02795086088185663
],
[
0.1675036540930749,
-0.07870578299698064,
-1.3108647222769472
],
[
0.2892310084694301,
0.11511576581807423,
-0.2389872250293878
],
[
-0.08862999589229417,
0.3965775262913115,
-2.2931458575169135
],
[
1.404025506461011,
-0.40670799060813534,
1.5681415171469226
],
[
0.9116702334534544,
1.3153679073387337,
0.1915714882851948
],
[
0.3184083763169788,
-1.8683944594295825,
0.7294798786635762
],
[
0.24862247205309276,
-1.3452421995994455,
0.9648040620112641
],
[
-1.8411692799536392,
-1.3565250252973222,
-0.2595907314073892
],
[
0.29897978955904453,
-0.019095981986558465,
0.06273109937117882
],
[
0.5123942819036209,
1.762410519109208,
-0.8195197944267826
],
[
-0.020331882322706187,
0.27852887374931334,
-0.06505481023845246
],
[
-1.33631986912047,
-0.9586010306450301,
0.042399412970452015
],
[
-0.010310758797205475,
-0.12324251972499377,
0.7194202891227914
],
[
0.7207161361423509,
0.494205573786471,
-0.18574887209558152
],
[
-0.20656142450443796,
-0.6498937365791037,
-0.32277525954616926
],
[
1.011220161278466,
1.0697778231637016,
0.03598658998138606
],
[
-0.7244353366825279,
-0.38729453882310777,
0.7381284870893938
],
[
0.28964381063769695,
-0.6435614293601452,
-0.3728469690655479
],
[
-0.16153111949329904,
-0.05216854545567407,
-0.026954246589852782
],
[
-1.9903080539741653,
-1.1088565545057192,
-0.7265107654214381
],
[
1.0182610638740532,
2.1242574949020776,
1.3828888773291586
],
[
0.7934896356217629,
-0.3102365766816345,
-0.09857517788167808
],
[
0.2781303983757883,
1.3395573301670263,
0.17816447104465227
],
[
-0.2554261430641811,
-0.11415957404000958,
-0.6744971126172918
],
[
-0.4403818522376472,
-1.747228056891565,
0.20541860343532517
],
[
0.4510856849482519,
-0.16522501072333484,
-0.4770467322750469
]
] |
[] | null | null | null | null | null | null | 5.878588
| 1.312372
| null |
CO_5081209698184372362740608
|
5081209698184372362740608127438837920054838258055179439810414060376619571673196179697945838716696582060335710768249079049977496305871542852195742715715771
|
6513800638021958973557126027989187962180707551104943043688805321268734506280971704400462951348551004473890154261382974262982871442517233199758230869214055
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.1641728134,
-18.5979947801,
-12.9731681151
],
[
14.1908144734,
-19.286396168,
-11.2204972396
],
[
14.9941119824,
-19.1943286696,
-12.926677079
],
[
13.4575905651,
-19.2002072989,
-13.4027694716
],
[
14.2679155602,
-17.564990084,
-14.0648538499
],
[
14.2466752408,
-18.0626238995,
-15.0335327075
],
[
13.0707606457,
-16.641236521,
-13.9008710471
],
[
13.0116417152,
-15.9854890315,
-14.7943104854
],
[
12.1197159995,
-17.2210568736,
-14.0122791589
],
[
13.1003836409,
-16.0924938853,
-12.4634317949
],
[
14.0455851947,
-15.2287346819,
-11.9227556109
],
[
14.9218416355,
-14.8505358432,
-12.427718376
],
[
13.9464570624,
-14.8110914664,
-10.5901515835
],
[
14.7868604143,
-14.4165637117,
-10.0948173106
],
[
12.8013606116,
-15.077067122,
-9.8708387163
],
[
12.575784001,
-14.7486985245,
-8.5818951218
],
[
13.3037050154,
-14.1949282999,
-8.2427485089
],
[
11.9547984592,
-16.3649690587,
-11.7023574574
],
[
11.1079650537,
-16.8787979548,
-11.9977302433
],
[
11.8067652308,
-15.8643738289,
-10.446951555
],
[
10.8824551458,
-16.1395448731,
-9.8983559739
],
[
15.6241907546,
-16.7985247438,
-13.9088592805
],
[
16.515616314,
-17.1657811673,
-13.1570589419
],
[
15.9062606824,
-15.8096259075,
-14.8078985027
],
[
15.182501678,
-15.1858868729,
-15.1150749258
],
[
17.2570134901,
-15.3042775327,
-14.9202037534
],
[
17.9112652042,
-15.8384602279,
-14.2371921996
],
[
17.6863258597,
-15.4208714847,
-16.3776342283
],
[
17.5738239111,
-16.5114693239,
-16.5603086433
],
[
17.0087211745,
-14.936345651,
-17.1006900487
],
[
19.1614711306,
-15.0362820055,
-16.6410349946
],
[
20.247879548,
-15.4894764726,
-15.7813430445
],
[
19.9674518634,
-15.8761597874,
-14.8586590371
],
[
21.5359498908,
-15.4248970048,
-16.1838561309
],
[
22.3678722238,
-15.8008806274,
-15.5219131057
],
[
21.86741102,
-14.8150379742,
-17.4001705679
],
[
23.2198626077,
-14.7554645986,
-17.566349951
],
[
23.3495546003,
-14.1301547899,
-18.3028052909
],
[
19.5127797809,
-14.4162990585,
-17.8473000494
],
[
18.7731682988,
-14.0703405473,
-18.5620898116
],
[
20.8631923626,
-14.2872091313,
-18.2425331818
],
[
21.0936002898,
-13.6570475008,
-19.1063625478
],
[
17.3337537899,
-13.7776326489,
-14.5039379187
],
[
16.3073047238,
-13.1505202998,
-14.7671186685
],
[
18.4130169968,
-13.4552038218,
-13.9251252205
],
[
19.0170694131,
-14.1989179994,
-13.6095820047
],
[
18.6945743394,
-12.1384862939,
-13.3039033656
],
[
17.867475263,
-11.475518154,
-13.4351031245
],
[
19.0332341836,
-12.2561857073,
-11.807510199
],
[
18.165973043,
-12.8119385147,
-11.3492747066
],
[
19.9922682395,
-12.7932632719,
-11.7081074195
],
[
19.1078950647,
-10.7031733755,
-11.1585009419
],
[
18.9312837157,
-10.7142507189,
-9.956503587
],
[
19.2800181073,
-9.8662137505,
-12.1237321534
],
[
20.0123949788,
-11.6322096315,
-13.9479578561
],
[
21.107483162,
-12.1807436406,
-13.6776496757
],
[
19.8979155272,
-10.822397241,
-15.0084542579
],
[
18.6416159038,
-10.6280232331,
-15.759538364
],
[
18.0187811092,
-11.5428998163,
-15.6599455046
],
[
18.1136612991,
-9.6953454814,
-15.4170991075
],
[
21.1000769212,
-10.564382077,
-15.7402886386
],
[
21.6700195026,
-11.4475916994,
-16.0105259286
],
[
20.6192398908,
-9.9110658588,
-17.0495511336
],
[
21.3005024707,
-10.1464608318,
-17.9320167114
],
[
20.6071518779,
-8.8169910043,
-16.9431948772
],
[
19.1848996868,
-10.39245089,
-17.1864176877
],
[
19.2343141168,
-11.3295422707,
-17.7808450803
],
[
18.4946866306,
-9.6739807655,
-17.6966862826
],
[
22.1097917532,
-9.7216961578,
-15.0151971307
],
[
23.1884418443,
-9.5397639587,
-15.61083877
],
[
21.7379682056,
-9.2534917613,
-13.807343802
],
[
20.7587355739,
-9.4632625274,
-13.3230184717
],
[
22.5937507267,
-8.180156295,
-13.0691220625
],
[
22.9668095148,
-7.5475663568,
-13.845639913
],
[
21.6717343624,
-7.459191165,
-12.0611902723
],
[
21.2336135909,
-8.1762727907,
-11.3546925018
],
[
22.4258195529,
-6.8512733937,
-11.5212178765
],
[
20.606316566,
-6.511555862,
-12.708612554
],
[
21.2398653483,
-5.9052469515,
-13.4136639369
],
[
19.7948621912,
-6.9130853721,
-13.3209262246
],
[
19.9429087091,
-5.6091793857,
-11.590084616
],
[
19.8606887308,
-4.3488734508,
-11.8534886095
],
[
19.6492487017,
-6.2718862743,
-10.5023354669
],
[
23.845106895,
-8.8140121187,
-12.48346827
],
[
24.9496222086,
-8.2592004056,
-12.4445484038
],
[
23.5700968552,
-10.109148147,
-12.0542054866
],
[
22.8292721403,
-10.5659791418,
-12.6016252945
],
[
24.6188675294,
-11.0105299311,
-11.5532377134
],
[
25.5199637276,
-10.413674356,
-11.4569823887
],
[
24.0487863583,
-11.4855594608,
-10.1709906486
],
[
24.6086882914,
-12.3267240629,
-9.7282698434
],
[
22.7418580941,
-12.0354986078,
-10.3790224745
],
[
22.3384024104,
-11.3387399731,
-10.9184888464
],
[
23.9520276609,
-10.3344005929,
-9.1743386661
],
[
23.2304217937,
-10.6992403387,
-8.3982992054
],
[
24.9567128228,
-10.141840594,
-8.7202451099
],
[
23.501522919,
-9.5178859034,
-9.6419575104
],
[
24.9184202998,
-12.1892275558,
-12.3723669641
],
[
25.862321612,
-12.9035876622,
-12.0421542432
],
[
23.9577296453,
-12.7054207449,
-13.275053257
],
[
23.0356943545,
-12.2554132772,
-13.3749363534
],
[
24.0850839969,
-14.0295417116,
-13.8441760723
],
[
25.1425555133,
-14.3237244513,
-13.8571873417
],
[
23.7628342353,
-14.0888895657,
-14.8617263897
],
[
23.4627771561,
-15.2777041935,
-13.1560282089
],
[
23.6503249631,
-16.4265453843,
-13.539069548
],
[
22.6859985193,
-15.0140196708,
-12.1290183701
],
[
22.8380146784,
-14.0747850639,
-11.8139058481
],
[
22.1686329034,
-16.0479403136,
-11.258373354
],
[
22.7951967137,
-16.923100857,
-11.3000400148
],
[
22.1638479812,
-15.5027019252,
-9.8812426946
],
[
21.4632662818,
-14.64394869,
-9.8399490186
],
[
23.5108369137,
-15.1553766481,
-9.5485038459
],
[
23.5135799044,
-14.4918272019,
-8.8403841005
],
[
21.6395809436,
-16.5520462066,
-8.9017300243
],
[
20.7652011168,
-17.0696052764,
-9.3499124337
],
[
22.5095639543,
-17.2126103088,
-8.6985604996
],
[
21.348377912,
-16.1121223268,
-7.9205887098
],
[
20.7607365268,
-16.3764319242,
-11.7426027262
],
[
19.8840397347,
-15.5530993021,
-11.9011279122
],
[
20.5289646939,
-17.7107061915,
-11.9608256862
],
[
21.2134835894,
-18.4138814733,
-11.7262179391
],
[
19.2499410533,
-18.3175599812,
-12.3008164162
],
[
18.5770609896,
-17.6984855798,
-12.8614048707
],
[
19.4767911904,
-19.5671432826,
-13.2055982668
],
[
19.9941403308,
-20.3473108603,
-12.6133426198
],
[
18.3876730244,
-19.8528757026,
-13.3852467911
],
[
20.068790442,
-19.2425643892,
-14.522502433
],
[
19.3242386306,
-19.2206973071,
-15.6473611177
],
[
18.2372201401,
-19.1762651841,
-15.7340169397
],
[
20.1824903317,
-19.194753636,
-16.8205138026
],
[
19.9094510625,
-19.1763819221,
-17.770107697
],
[
21.5020459194,
-19.0092242909,
-16.3654022918
],
[
21.5126579855,
-19.0359176368,
-14.9300002162
],
[
22.7752540768,
-19.0129776223,
-14.2760699787
],
[
22.7806309527,
-19.0512202079,
-13.2087983316
],
[
23.9302112872,
-18.9202290818,
-15.0003831847
],
[
24.9117032572,
-18.8070200472,
-14.4960686616
],
[
22.6487425406,
-18.9600090712,
-17.1712228957
],
[
22.5623013652,
-18.9356735066,
-18.2523193266
],
[
23.8350731754,
-18.8916610668,
-16.4034241427
],
[
24.7685215612,
-18.8365471043,
-16.9418347756
],
[
18.5674467325,
-18.7100383363,
-10.8757565809
],
[
19.187276483,
-18.8266799833,
-9.8579133273
],
[
15.2043586848,
-20.2211799595,
-10.0584392895
],
[
15.4780180925,
-21.3216256899,
-9.7084918385
],
[
13.9835762674,
-19.9226180504,
-10.551690073
],
[
17.2410594839,
-18.8892782774,
-10.9841653709
],
[
16.7984504697,
-18.4698648381,
-11.8036456854
],
[
16.2766842361,
-19.0695708572,
-9.8471185837
],
[
16.8516889793,
-19.4116615016,
-8.9803908033
],
[
15.6968746369,
-17.5952406076,
-9.7360453774
],
[
15.4400403091,
-17.3072105836,
-10.7870962434
],
[
14.7124326846,
-17.6926283608,
-9.2019922695
],
[
16.5912757352,
-16.5224192583,
-9.1264929057
],
[
16.3637547306,
-16.1162826076,
-7.8170698668
],
[
15.5479795506,
-16.5541002882,
-7.3007799372
],
[
17.198541539,
-15.1572529584,
-7.2107139145
],
[
17.1405478136,
-14.9143608603,
-6.1513531374
],
[
18.2501724539,
-14.6015378527,
-7.9623163582
],
[
19.2125295413,
-13.8655465984,
-7.4239132292
],
[
18.7624263971,
-13.09393516,
-7.010126282
],
[
17.5862152119,
-15.8831013768,
-9.8684993537
],
[
17.8172195076,
-16.1533982164,
-10.8794806861
],
[
18.3068469483,
-14.7909238224,
-9.3348709861
],
[
18.9641985877,
-14.1415583967,
-9.8820021567
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_189466",
"chig_aimd_train_dir13_file1329_ix38_263638"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879283955073596609791455
|
4879283955073596609791455954706520168994189645746254457195960771081410631060602639454727752282640562321305022655801135092354931191077734737273773536782599
| 2025-04-16T16:02:27
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.996742
|
[
[
2.9482418641550168,
0.8748540390617892,
-1.3153828518319381
],
[
-1.8184670682171225,
-1.2395097768412329,
-0.4446772538768903
],
[
-1.038948974529225,
0.6753616156301474,
0.6525178040041756
],
[
0.09814108008270854,
-0.34668567587013815,
0.008455075606135148
],
[
-0.9995788636656586,
-0.21388976369173934,
0.8296924064594194
],
[
0.33392609913727345,
0.4816865184946757,
0.17974927033012722
],
[
0.3872984409358637,
-0.7393982465531717,
-0.6494468929669204
],
[
-0.24487818261500124,
-0.06132993340315071,
0.38848048177565336
],
[
0.46623097913372397,
-0.23680496438894602,
-1.015956077161503
],
[
-1.9751869615954234,
-0.3649816866457979,
0.6110219070107222
],
[
0.4167642766866568,
0.5939501364922989,
0.75571287386116
],
[
0.7413801932965337,
-0.033732227331395526,
-0.2882446909658979
],
[
-1.0260006296903708,
0.39066777652250967,
0.5952655920366274
],
[
-0.16495885071435332,
-0.1661680294694251,
-0.040930090643848664
],
[
0.689703624257903,
-0.11960287983527476,
-0.9748386361248766
],
[
0.47398807996719544,
0.6430552105036567,
0.519459176778266
],
[
-0.5343530486414273,
-0.20383535519885362,
0.5436155486570933
],
[
1.2807012899917563,
2.0870195104213414,
0.6151108640276143
],
[
-1.1761908380611854,
-1.276109972692914,
0.06137418728024213
],
[
0.5098249365758439,
-0.9619841732889449,
0.12842250910111697
],
[
-0.24918892875482346,
0.033592159442973696,
-0.5375369250266242
],
[
-0.8076408652221017,
0.31393306387789705,
-1.6143659448532461
],
[
1.229968771010746,
-0.5703536606500318,
2.016180378576828
],
[
-0.2650346059206223,
0.6388792124262885,
-0.28526131351520573
],
[
0.2592966878911485,
-0.4919116485023397,
0.36301457282895777
],
[
0.19361550964235555,
0.5342897359095644,
-0.37034885770410547
],
[
-0.37685052586854095,
-0.3145230203325984,
0.17829841909235722
],
[
-1.7768527853676317,
1.5671615834345518,
0.09988660341973642
],
[
0.6157042926551722,
-0.20354195931360028,
0.0691274240968982
],
[
0.13707327811098494,
-1.1994889655459429,
0.10516898107805349
],
[
1.8356645879926419,
-0.6258624826532164,
-0.3436224629339891
],
[
-1.1266078314291113,
-0.5927625989525322,
0.32065856201921467
],
[
0.2845263421421034,
0.7488431145568344,
-0.4565267104293682
],
[
0.14619250201581682,
-0.149826315947788,
0.3233528457047839
],
[
0.6367911167871841,
-0.9307202581301565,
0.40022776229474843
],
[
-0.6144215479179835,
-0.012417464303211986,
0.23523300343539738
],
[
0.24019108667963043,
0.8977417399322797,
-0.37310202138675425
],
[
0.1854302294863748,
-0.6415976571015088,
-0.009729629716130485
],
[
-2.501553588168797,
0.5486234886028002,
0.4596212572765243
],
[
0.4277646237073531,
0.09356742297339612,
-0.1421249440328944
],
[
2.2260227288747187,
-0.6725485950616608,
-0.06602619957561172
],
[
-0.2814430880201474,
0.2447493938460865,
-0.3487901990229856
],
[
-0.3169855636913683,
-1.645629745724213,
1.405888754417396
],
[
-0.18945492137289302,
1.3033443605018875,
-1.225496438218434
],
[
0.9864645429777487,
0.008377866019429608,
-1.1175631585585704
],
[
-0.17086311466773266,
-0.13064980186429043,
0.35930917934604945
],
[
0.8894948205446765,
0.987986171030568,
-0.5079107461836826
],
[
-0.24191507220462002,
-0.9446870326291905,
0.5999574526856911
],
[
0.1687256630166572,
0.2789250388761649,
-0.8891302097410588
],
[
0.009752285916134374,
0.34351607457804967,
0.346206428939477
],
[
-0.001758696369002277,
-0.17529292422710446,
0.23642890575522787
],
[
-1.087851484261879,
-1.0083570336637542,
0.8728363773742702
],
[
1.0897839797534188,
0.5692516022371834,
-0.921020435766277
],
[
0.05691594726475208,
0.5664343992786649,
0.5856549168945024
],
[
-2.1371589844553367,
-0.3925825329115003,
-0.9073775257414279
],
[
0.6405434363052914,
0.6229677789461617,
-0.5042132548872758
],
[
0.5004316831291922,
-0.05484018926807108,
0.5978570302887176
],
[
0.47090344622796804,
-0.12282331199645678,
-0.5110056631056886
],
[
-0.12604810614281853,
-0.036588282706879666,
-0.31552212446642347
],
[
-0.27747918909114616,
0.024349861160292207,
0.5763915569990381
],
[
0.8686497396449665,
-0.1966608501401638,
0.5483866896793389
],
[
-0.33291657848487827,
-0.039265978331528485,
0.20465178385601993
],
[
-0.36801283912693306,
0.1710392648540228,
-0.6840034647476767
],
[
0.06820112130524272,
-0.22138319707918916,
0.12603900121305475
],
[
0.045009178091029604,
0.2716887367598137,
-0.043865197816872196
],
[
-0.13449745103105692,
0.4399890640438013,
0.9508429882976022
],
[
0.41733791991543645,
0.15432385192583586,
-0.38550755349719457
],
[
0.4716219601548029,
-0.21412205913081353,
0.047285266311622
],
[
0.42102721242123414,
-0.21679841595527,
-0.12176923269944667
],
[
-1.2681783271449276,
0.9031563077827646,
0.7152215532112614
],
[
-0.5823120607075969,
1.0421232044780764,
-0.08845174226586433
],
[
0.42806871910959127,
-1.5724585817705796,
0.22370675012042385
],
[
-0.6231699350540754,
0.9557347329038465,
-0.4685417020064482
],
[
0.09796340061652384,
-0.2696035282487665,
0.28678369532341796
],
[
0.5879188307409875,
-0.017602661938620225,
-0.3557566866412121
],
[
-0.10033353410835505,
-0.36091979407344577,
-0.40720549637881887
],
[
0.41116314213131167,
-0.7164330639821155,
0.3618418382831884
],
[
-0.9142210804810122,
0.9533564550441781,
1.5921368411587034
],
[
0.24880335157827396,
-0.035796727977678244,
-0.4509027509634258
],
[
0.15898629162433,
-0.5017640396653805,
-0.12849489138794176
],
[
0.7875890996282688,
-0.0012214374844757723,
-0.15011465867865662
],
[
-0.27262905885754896,
-0.33475198375108317,
-0.1484881144058817
],
[
-0.42523786691984283,
-0.24589138768906413,
-0.014533443449575604
],
[
1.8807970064509756,
0.22124860140049685,
-1.9053434045679676
],
[
-0.8912938877259845,
0.1786879174296328,
0.7423408014825501
],
[
1.4664428340610813,
-0.01752486458597656,
0.4264533151782547
],
[
-1.2691313760079066,
0.24396848148995923,
0.8199278999098216
],
[
-0.8379824722207029,
-0.02605985186944947,
-1.4831265947050447
],
[
0.12069021144600663,
-0.33583881467231225,
0.02512320875110472
],
[
0.5754245459738903,
0.09947549379968029,
0.06688511609091646
],
[
-0.383753020470254,
0.20247767846796963,
0.31909942579189926
],
[
0.044504085785922506,
-0.7381369525515861,
0.4168026937214459
],
[
-0.585534675221938,
0.14490664973834416,
0.06777042492952623
],
[
0.96894752887664,
-0.8014207124517811,
0.13972787671117629
],
[
0.28054548235619314,
0.3489790950224895,
-0.10630389451838756
],
[
-0.5993291390612498,
0.5269929891414373,
0.09749410488973179
],
[
-0.5496092128981171,
0.7826513677796434,
-0.16031526034295826
],
[
2.8559458877513317,
-0.9560851665753454,
2.3744281043402546
],
[
-2.4206174348008838,
0.26101830602555404,
-1.6621560776154711
],
[
-0.787422680233621,
1.6596661677657765,
-0.6400979831949339
],
[
0.357272801667223,
0.05066911917271197,
0.318942105884738
],
[
1.5990418528136237,
-0.989935099478128,
-0.5802236929546322
],
[
-0.10836699649942866,
0.2729843960208096,
0.10316316178573232
],
[
-0.3210377662891572,
-0.2722184118310553,
-0.4061328561954015
],
[
-1.1704776388547762,
-0.44276235326755375,
1.5046618461519066
],
[
0.20672801533081775,
0.4559952911082825,
-0.0872170637209491
],
[
-0.004666973115405779,
-0.049624849580363645,
0.07410030489285133
],
[
0.6145445678730612,
-0.8188430472563565,
-0.9524318311950403
],
[
-0.2711788280393803,
0.3019320344629862,
-1.167768111350756
],
[
0.686480283199555,
0.3492245226764591,
0.8933408152591727
],
[
0.0708510830852555,
0.46938950267056195,
-0.42348950271411406
],
[
0.20621847668523427,
0.1833493530279826,
0.5011990033980004
],
[
-0.4382137170276907,
-0.16179668085178803,
0.3044130489105895
],
[
0.17626592992059356,
0.3486289225802963,
0.2413877427548538
],
[
0.31447195816672363,
-1.1466189377699465,
-0.43237077937499446
],
[
-0.8533666361161127,
0.6193083618210802,
0.0021001339562816274
],
[
0.3130314690247517,
-0.21927592829749193,
-0.1750910756078529
],
[
-0.29582058573755593,
-0.10405322445348056,
0.28002135840770065
],
[
1.384441716841748,
0.8866283132758206,
-1.0181979280161995
],
[
-1.0110516330014012,
0.6738160007405476,
0.19586550486488918
],
[
-0.513087290598335,
-1.7684389867129569,
1.4793249110115507
],
[
-0.22017267952392497,
0.15250113532893406,
-0.4780804411284792
],
[
0.3357883647626231,
0.8367104678175781,
0.12176593467946052
],
[
-0.04619246249116061,
0.10926112726938753,
0.05248358255623258
],
[
-0.6551664569165206,
-0.8696977480817547,
0.0865005634366801
],
[
0.06390427202026318,
0.0760755413084197,
-0.1330672096970618
],
[
0.5651885395752322,
-0.1853570771173255,
0.10241244862581486
],
[
0.37877344023106174,
0.8999479738038089,
1.1613097936453958
],
[
-0.23474209914696337,
-0.39992429275438884,
-0.24722626399959827
],
[
0.27142677818883437,
0.15691560310886535,
-0.00445400320268607
],
[
-0.4271037190058705,
-0.7969917600510691,
0.8460218639727912
],
[
0.6226697081447895,
0.9675094942016875,
-0.9358846880357509
],
[
0.03464137878643985,
-0.7605709960788326,
-0.422742571936854
],
[
0.18939290390300492,
0.12016361126138587,
-0.8811896415795951
],
[
0.091627749118223,
-0.7957293476615178,
0.277193779747691
],
[
-0.08707002427542784,
-0.0043602327664461,
-0.044494735953684535
],
[
-0.4781351550623583,
0.4086240150477147,
-0.20985439405734513
],
[
-0.044266119494000805,
-0.2541761064129937,
0.34765815366273845
],
[
-0.3101085280624197,
0.9838702475301259,
1.4133210791952509
],
[
0.051016026248582216,
-0.08360426786354312,
-0.36694318403256254
],
[
0.4854980391042176,
-0.01907546460149609,
-0.6821179497141078
],
[
0.3429109777081644,
0.4239166343982613,
-0.034839494003528856
],
[
-0.4532487778883781,
-0.16895132704095728,
-0.301370557444898
],
[
0.09542385719872074,
-0.3228252795159593,
0.10268210801903914
],
[
-0.6166589361053721,
0.8130662713676399,
1.358673639058945
],
[
-0.007877494889797738,
-0.7997347738867309,
-0.0742814211570909
],
[
-0.030952399211581445,
0.6547640767091012,
-0.8115450378799179
],
[
0.07819672871406838,
-0.193118175303404,
1.231250849068977
],
[
-0.3950471851526871,
0.2560785850246102,
-0.8545103578821028
],
[
0.2874971887495313,
-0.7210594050559097,
-0.4201166840700569
],
[
-0.06873406174280716,
0.019247990231167786,
0.14055525250894016
],
[
-0.09520409532404933,
-0.08518828890337778,
0.32969274490044315
],
[
0.07281260768340621,
-0.24300982980259794,
-0.1808789047615726
],
[
0.08989788865499072,
0.4002437108880973,
-0.5524952688266931
],
[
-0.7958849586936367,
-1.293626360932144,
-0.5090510964589443
],
[
0.5323021237556321,
0.09532956974614629,
0.18521814122256228
],
[
-0.03990962285085586,
-0.22780311951886886,
-0.11735399755842951
],
[
0.4524054562184039,
0.18222484250052565,
-0.7241312984242005
],
[
-0.42430281566758055,
-0.37790298064580546,
0.5124412378713444
],
[
-0.11985514843169084,
0.6068744427927394,
0.41042704148568926
],
[
-0.24933877097310522,
-0.3411504309649125,
-0.4994744491550428
],
[
0.180592170223618,
-0.0714758809986224,
0.4329945976784645
],
[
0.20330676314077586,
0.8497718079368985,
0.5693895285895252
],
[
-0.0971001330005938,
-0.3113467821834585,
-0.4408297434881925
],
[
-0.09008285260921417,
0.5696337807116184,
-0.5105442505174278
],
[
0.04699387318438006,
0.08416388906510446,
-0.2960521056521284
]
] |
[] | null | null | null | null | null | null | 3.835158
| 1.012826
| null |
CO_1042329161558226235229741
|
10423291615582262352297412809100290263178207071479980054433362051907799082509586084128403591987865127669128456079746414414155696949846688012868689315242581
|
3649643357982408892037704032305501693311131202063547613909085570433825476453700859613571072625929334561344460067840433392073093086438316903503052260563041
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.4903332112,
-14.2302817523,
-19.5108080993
],
[
10.7483049166,
-14.7929427809,
-19.8049087944
],
[
12.31530961,
-14.5543205901,
-20.1179390589
],
[
11.304852149,
-13.1819097332,
-19.5922595828
],
[
11.8811777342,
-14.4112914885,
-18.1003947516
],
[
10.9265476341,
-14.7029598746,
-17.6194550361
],
[
12.8844108153,
-15.5596714955,
-17.8894427428
],
[
13.9435856725,
-15.1980117043,
-17.8651342642
],
[
12.6143344853,
-15.9740508043,
-16.8822829546
],
[
12.9169863243,
-16.56437676,
-19.1110094838
],
[
11.9235786112,
-17.5794274134,
-19.3032615697
],
[
11.1317659864,
-17.7429849882,
-18.5416126954
],
[
11.9078260373,
-18.3825727648,
-20.4458799048
],
[
11.1979024891,
-19.1922629054,
-20.5309184661
],
[
12.6637814169,
-18.0484081657,
-21.5457838671
],
[
12.4604867098,
-18.8051160578,
-22.7022033327
],
[
13.1421376906,
-18.5373732186,
-23.3606416834
],
[
13.771677393,
-16.3596978128,
-20.2037016504
],
[
14.6571045459,
-15.6121541588,
-20.1142298625
],
[
13.5865746857,
-16.996401583,
-21.4237365323
],
[
14.3744733623,
-16.817428162,
-22.1456183203
],
[
12.2364624472,
-12.9244525681,
-17.6863368748
],
[
11.7504673487,
-12.0444808236,
-18.4590518918
],
[
13.0101293877,
-12.8192622449,
-16.6109908507
],
[
13.4298830218,
-13.6897794872,
-16.3270906587
],
[
13.7294609431,
-11.6125755489,
-16.1249450951
],
[
14.0004378481,
-10.9901778569,
-17.0003012842
],
[
12.9600749625,
-10.7516760353,
-15.1220022211
],
[
13.0857958163,
-11.0903758756,
-14.096159553
],
[
13.294561951,
-9.6736061227,
-15.1897154188
],
[
11.3859083943,
-10.6834968621,
-15.2595880738
],
[
10.7199232503,
-9.6065882579,
-15.8522279236
],
[
11.3276319128,
-8.8360545575,
-16.2629062531
],
[
9.3053753729,
-9.5234713925,
-15.8763631175
],
[
8.758750316,
-8.6505980221,
-16.32187158
],
[
8.6019375298,
-10.5606653256,
-15.2194563119
],
[
7.219398019,
-10.6435113514,
-15.0536022102
],
[
6.8462677425,
-9.7424141989,
-15.1709134235
],
[
10.6767469839,
-11.7333306891,
-14.695740173
],
[
11.120078577,
-12.5754523218,
-14.1744818334
],
[
9.2543663471,
-11.6224116268,
-14.6138407874
],
[
8.7274434657,
-12.3725092571,
-14.0232757159
],
[
15.0190663759,
-12.2724560557,
-15.5812266271
],
[
14.9969132263,
-12.9748192689,
-14.5437302387
],
[
15.9939845126,
-12.3054104498,
-16.4826550697
],
[
16.0458744414,
-11.6277411617,
-17.2447701758
],
[
17.1534201114,
-13.2105228733,
-16.4271321979
],
[
16.8683975499,
-13.9711948543,
-15.7510988981
],
[
17.4713943475,
-13.8218631941,
-17.7913485545
],
[
17.6548377339,
-13.0800731955,
-18.580379941
],
[
18.4236657345,
-14.3594821853,
-17.7499606829
],
[
16.3925153803,
-14.7507946713,
-18.3564565588
],
[
15.5269822696,
-15.1373927721,
-17.4762621587
],
[
16.4379442025,
-15.0723624811,
-19.569787867
],
[
18.3335903036,
-12.3155207493,
-15.9223189083
],
[
18.5334337365,
-11.2696881029,
-16.5186830518
],
[
18.9005606433,
-12.6363505058,
-14.7694617984
],
[
18.5430142335,
-13.7518694661,
-13.869790247
],
[
17.5151229081,
-14.0823382385,
-13.9773098104
],
[
19.2403638763,
-14.5735949536,
-14.1163190653
],
[
19.7040230141,
-11.5956748451,
-14.1318380869
],
[
19.1321972752,
-10.6657185135,
-14.1027321283
],
[
19.9418318521,
-12.1908226305,
-12.690438304
],
[
20.0273293221,
-11.3740490681,
-11.9674385405
],
[
20.8393011445,
-12.8250560918,
-12.6810828732
],
[
18.7133827293,
-13.1139368485,
-12.5160632438
],
[
17.7888845096,
-12.5568743355,
-12.2640177411
],
[
18.7809112984,
-13.8391320192,
-11.7061942256
],
[
21.0137151319,
-11.2081921559,
-14.8849026926
],
[
21.9042175088,
-12.006519456,
-15.2369182059
],
[
21.15474082,
-9.8440227127,
-14.9751383729
],
[
20.3976555099,
-9.0894926577,
-14.945892495
],
[
22.3958247829,
-9.2532730683,
-15.4576474845
],
[
22.6114332926,
-9.5620303851,
-16.4909820507
],
[
22.2172637559,
-7.6720626899,
-15.5384097854
],
[
23.2229721091,
-7.2636497143,
-15.7207747971
],
[
21.5721559648,
-7.384750333,
-16.403989507
],
[
21.6965648287,
-6.904999035,
-14.3409966575
],
[
21.5200758876,
-7.5200108048,
-13.4279153377
],
[
22.3637917701,
-6.0798221252,
-14.0384043356
],
[
20.2996658776,
-6.1548880214,
-14.5503999857
],
[
19.3626826118,
-6.9073204297,
-14.9125878698
],
[
20.3431256284,
-4.9264616046,
-14.3327147209
],
[
23.5855008148,
-9.6930943387,
-14.6154402733
],
[
24.7141861346,
-9.6668613256,
-15.1351551009
],
[
23.3721863847,
-10.0983674894,
-13.3448135075
],
[
22.4542867833,
-9.9700147879,
-13.0083548951
],
[
24.4864181522,
-10.1019915882,
-12.3736378744
],
[
25.3147488493,
-9.5659811957,
-12.8497223304
],
[
24.080622878,
-9.3615926292,
-11.1069155703
],
[
24.8662783168,
-9.6676029477,
-10.3943318384
],
[
22.7791454387,
-9.7437441528,
-10.7101290346
],
[
22.9026557457,
-10.6744043329,
-10.431060527
],
[
24.0469877905,
-7.8634716919,
-11.2500204302
],
[
25.0710724117,
-7.5323874969,
-11.3889500327
],
[
23.472848221,
-7.6020455731,
-12.1283795205
],
[
23.711985123,
-7.5417632392,
-10.2711710594
],
[
24.9308887584,
-11.4942296595,
-11.9894987779
],
[
26.0095948282,
-11.6218106357,
-11.3303805852
],
[
24.0788304798,
-12.5520050844,
-12.166366346
],
[
23.3289917769,
-12.4327386029,
-12.8590404878
],
[
24.4125344183,
-13.8537894904,
-11.7374178054
],
[
25.5077089693,
-13.9134259243,
-11.6164997262
],
[
24.2100969509,
-14.5665742696,
-12.5263726066
],
[
23.8319004527,
-14.371584027,
-10.4595740497
],
[
23.3525359587,
-13.677890518,
-9.5731550295
],
[
23.8625022745,
-15.7418724791,
-10.3731190488
],
[
24.3306009101,
-16.2209869396,
-11.0994128272
],
[
23.6864880793,
-16.533288037,
-9.1557930965
],
[
24.2407595027,
-16.0458030754,
-8.3845294261
],
[
22.2305086011,
-16.4467322053,
-8.7096165802
],
[
21.8537457464,
-15.4761689957,
-9.0602345969
],
[
22.3061034817,
-16.5083040403,
-7.2931777943
],
[
21.5115416578,
-16.9928258058,
-7.0088221198
],
[
21.3537159338,
-17.4818606758,
-9.3393540095
],
[
21.7738428683,
-18.5067630204,
-9.1778759041
],
[
20.3085424436,
-17.4030357935,
-8.9924480265
],
[
21.3996006349,
-17.3076921517,
-10.4298326113
],
[
24.2513621572,
-17.985817103,
-9.3076757339
],
[
24.874641179,
-18.4092996518,
-10.2947260171
],
[
24.144196817,
-18.6622189223,
-8.1696153812
],
[
23.8695358539,
-18.1791556982,
-7.3122528048
],
[
24.7309214786,
-20.0060760035,
-7.8968766502
],
[
25.0973057707,
-20.3930587247,
-8.8549412242
],
[
25.8567929257,
-19.8025756087,
-6.8883027995
],
[
25.388845347,
-19.567176876,
-5.9206857328
],
[
26.2737453308,
-20.7914379826,
-6.73519073
],
[
26.7718391368,
-18.7421214703,
-7.3017022444
],
[
27.4251422174,
-18.5430414001,
-8.466300219
],
[
27.3373266464,
-19.1447639833,
-9.3648232506
],
[
28.1361697798,
-17.3602404334,
-8.42844936
],
[
28.4158214321,
-16.9563266897,
-9.2779420461
],
[
27.86796317,
-16.7139552628,
-7.2313959195
],
[
27.0193892073,
-17.5707977144,
-6.4707741576
],
[
26.5282680927,
-17.118052569,
-5.2430476992
],
[
25.8534606915,
-17.7286884806,
-4.647981822
],
[
26.9673865638,
-15.9043287072,
-4.7588337018
],
[
26.5477361553,
-15.4633986246,
-3.866102474
],
[
28.314133511,
-15.4976896234,
-6.7679130506
],
[
28.981571472,
-14.826725134,
-7.2904586354
],
[
27.8162736069,
-15.1041052577,
-5.5137493741
],
[
28.051355408,
-14.1384775847,
-5.1046634105
],
[
23.7527307596,
-21.0069540034,
-7.2620583407
],
[
24.062080479,
-21.6404046624,
-6.258071831
],
[
20.5444809961,
-21.957735282,
-8.8353840421
],
[
19.9363902504,
-22.996927395,
-9.0818958411
],
[
20.5288127637,
-20.8371816008,
-9.3863420127
],
[
22.6046751693,
-21.1323221816,
-7.9459916866
],
[
22.3801969775,
-20.4117019442,
-8.6005481409
],
[
21.4387047151,
-21.8796107274,
-7.4845771096
],
[
21.7970472717,
-22.8808211543,
-7.2291023701
],
[
20.7112982197,
-21.2574476051,
-6.2179543796
],
[
19.8697385183,
-20.6304118803,
-6.5537369716
],
[
20.2982726262,
-22.086881479,
-5.5983782437
],
[
21.5459669996,
-20.3636418777,
-5.2819043052
],
[
21.8006494664,
-20.6836649875,
-3.9454583736
],
[
21.3823817214,
-21.5782833205,
-3.5019601519
],
[
22.631176982,
-19.8813246509,
-3.1482094034
],
[
22.9970862495,
-20.1393527091,
-2.1684172796
],
[
23.1835359552,
-18.7401347061,
-3.7204919658
],
[
23.9452978157,
-17.7855902376,
-3.0454140095
],
[
24.2947437438,
-18.2087397706,
-2.2580412436
],
[
22.0525941625,
-19.1860241812,
-5.7933787288
],
[
21.7866399574,
-18.8339595096,
-6.7743344695
],
[
22.8641244002,
-18.3822551464,
-5.0087899987
],
[
23.2219767466,
-17.4115211225,
-5.3287179557
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_77826",
"chig_aimd_train_dir30_file3098_ix177_615777"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879639435591604204410563
|
4879639435591604204410563228001520887196840244962019490062946430379835721924380913519339922582348098700798856920499193525896984135587867859365784036865043
| 2025-04-16T16:04:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,759.264505
|
[
[
-1.7755310140606066,
-1.8546405976993574,
-0.24367482437540006
],
[
1.270442738959777,
-0.07201462018254863,
-0.5184849547358216
],
[
-0.1479523412630321,
1.2077456647056832,
-0.24773109235426097
],
[
0.9014917029443572,
0.8668525636549872,
0.5589386447599872
],
[
-2.2868929612857896,
-1.9164552856177004,
-0.071058003906862
],
[
0.7680253130988725,
-0.0930169611243706,
0.23393688702311635
],
[
-0.39258011926155995,
1.4930140150853146,
1.3452703443360106
],
[
-0.10921507744081847,
-0.4106056978406322,
-0.460376041259791
],
[
0.5583210877964414,
-0.15004199611455576,
-0.647573359106618
],
[
1.0154753172777788,
1.2744866965076005,
-2.6190073889277485
],
[
0.3174364073772973,
-0.8436211720944546,
0.9513777110809511
],
[
-0.23152606162462427,
0.42592232579706824,
-0.15917137802979053
],
[
-2.5977808560976103,
1.0814515159315707,
0.4033192206495908
],
[
1.0322340425691008,
-0.4381199928508069,
-0.35246757838398174
],
[
1.835615368037601,
-1.2170711400320253,
1.285972238867943
],
[
0.04654329344889557,
0.5426659393133079,
-1.5244960403876429
],
[
0.17137838675235148,
-0.37637111294842507,
0.07838418251011305
],
[
-0.5522553215458689,
-0.9751905718648841,
3.5420973267930598
],
[
0.9467922551146586,
-0.3259561862171212,
-1.3702731726364819
],
[
-1.8989735537997114,
0.774331391262842,
-0.5917295159609786
],
[
-0.04860636005513481,
0.5335861202165779,
0.36902177745566733
],
[
-0.5503515558356934,
1.3647592805058697,
0.45487474800090794
],
[
1.8695624129348274,
-0.38894032970921777,
-0.4909415054466603
],
[
-0.3770407307357127,
0.16184213475100312,
1.3923785896969896
],
[
0.6647138710284162,
0.007684838276745216,
-0.8461106547253887
],
[
-1.4357091572492253,
-2.4649809737779904,
-0.4333999466480993
],
[
0.7288296870847714,
1.2425061749401378,
-0.4115529942166055
],
[
1.7102395681670093,
-1.352281657270435,
0.24803351697739717
],
[
-0.08851069301254753,
0.653537713963755,
0.534096619424088
],
[
-0.7907307820382963,
-0.09710953997674242,
-0.49524546234566946
],
[
-0.1522708018307922,
0.20609517917401926,
-0.17527016190269507
],
[
0.09554611523498961,
1.0212349608778546,
-0.4355508189547619
],
[
0.28396150451784113,
-1.0957835053269922,
-0.018815405385261212
],
[
-1.5469564190942837,
-3.073820881377577,
1.282748356303013
],
[
0.07171758069270663,
0.25236463356079725,
-0.4157530226689718
],
[
-1.4465788433576483,
3.855292485910441,
0.09399050560330299
],
[
0.5661884872620241,
0.9642174716050139,
-0.05470664394887929
],
[
0.7891897087290239,
-1.0947259674628185,
-0.0462850247418611
],
[
-0.15934482068317124,
0.7142388765911792,
0.617479030136236
],
[
-0.15100558938961905,
0.07376666880994516,
-0.010663529926763974
],
[
2.3791755714566594,
-1.5981317407966529,
-1.43419141498233
],
[
-0.387342305690135,
0.5534508918867899,
0.20206931719790197
],
[
2.0490138464815018,
3.2251293470993403,
0.27116236787197423
],
[
-0.1396897100211385,
-1.5575817197448223,
-0.37675510098003073
],
[
0.5032198869136246,
-1.0139447013041556,
-0.08881946333090462
],
[
-0.3675730541482844,
-0.021970723420825535,
0.09176879117426448
],
[
-1.3661592246826653,
-0.8361625475120071,
0.17851625167975949
],
[
0.6901657280153688,
0.7995598264437029,
0.9169084796859174
],
[
-0.9793619385643509,
-1.0247070738695145,
-1.0508597900360495
],
[
0.8322195387640569,
0.17084902461204923,
-0.09119628538142062
],
[
0.31943958716517407,
1.0365967570139523,
0.4789380215647301
],
[
1.603682738373248,
-0.38654494949343315,
-0.8882722837202054
],
[
-1.480881399571006,
-0.8706630012513655,
1.1098216444070137
],
[
-0.5582251458915967,
1.3163454246800257,
-0.13746360911667288
],
[
-0.8404535055319124,
0.21768514250709164,
-0.7911584361810553
],
[
-0.4116458258600276,
-1.3576125446666176,
0.1875782282706733
],
[
2.4530265166502603,
0.6776635682731559,
0.3970176160374836
],
[
-0.04876804466861439,
-0.10749298310715757,
1.3062975469197857
],
[
-0.467357829840379,
-0.0676050994325966,
-0.6027215771146306
],
[
-0.35426223732075385,
0.009117011619148099,
-0.5217642124713111
],
[
-1.664822507726306,
0.3247717616599157,
-0.15896456877486675
],
[
0.3277699094509419,
0.35748167626634597,
0.274672941436641
],
[
0.9185162181698108,
-1.0510824689713025,
0.5758005501848363
],
[
0.02962171345449504,
0.26714580130532284,
0.2633080026602972
],
[
-0.5142870650983968,
-0.09172896458967922,
-0.025257619392372085
],
[
-0.3169443221147098,
0.7253272225131399,
-0.087198851140283
],
[
0.07592027313976467,
-0.1496722886183357,
-0.08394810549506983
],
[
0.8402013784347037,
-0.3007489677539434,
-0.5169678818690226
],
[
-2.068591633269008,
1.1297413395387772,
1.2470267127027919
],
[
1.9604640534283757,
-1.8919657620186385,
-2.4568761522482068
],
[
0.24457136063188348,
1.2678201110170257,
1.771836129614981
],
[
0.8796320591224219,
-0.475172558947173,
-0.44625802859837216
],
[
-2.015916643102341,
1.1513839589514754,
-0.8415210735129748
],
[
0.4490778465710877,
-0.3789230538737009,
-0.4036040830441869
],
[
-1.579014152969591,
-1.0948276264798669,
-0.03466549895901185
],
[
0.2986002505890539,
0.04061139361186988,
-0.03862865773831318
],
[
0.5161115803679148,
0.40813313524952816,
0.06041745943787281
],
[
0.4776883087290364,
0.9502559108075422,
1.740416622472044
],
[
0.4681701985587505,
0.2130892673010903,
-0.4732690544663034
],
[
0.38374097671079965,
0.17832472978150418,
0.060111608901236124
],
[
3.321793436686864,
-1.1183113356173104,
1.1153456537309498
],
[
-2.1648966849447713,
-0.14794990584398293,
-1.236213580017943
],
[
-1.4018464186681796,
0.28089675141724313,
-0.5727003705807732
],
[
0.9517927581885651,
-0.030239003746457816,
0.44675395610866625
],
[
-0.25574964834807046,
0.9856306963123881,
0.3805629943118156
],
[
0.20385291470625516,
-0.5975322106948834,
2.0919409480920157
],
[
0.09942863851408493,
0.04944212784434862,
-1.98461875724924
],
[
0.007813550853779076,
-0.1881863782580705,
0.6455961308175926
],
[
0.1806428432666726,
-0.20843961695402766,
-0.5634522599460369
],
[
4.098910109231279,
-0.13556926943061634,
2.6520601833249176
],
[
0.4722596508228681,
0.36372041713445963,
-0.5028607836945382
],
[
-1.177282052736703,
-0.34923316773379903,
0.2282158808700567
],
[
0.11605173137290697,
0.4241236967190752,
0.3616311378000632
],
[
-3.688694445792227,
0.2741410323106069,
-2.340655713003087
],
[
1.3286720927514901,
1.0359261677801836,
-0.9044012368567951
],
[
0.17911737296614655,
-1.1390755905371124,
0.9918294119527984
],
[
-0.13705241514132005,
0.12782976620048675,
0.49098006942293404
],
[
-1.053250065395816,
-1.8092164650194265,
-0.10330659844374396
],
[
-0.487384324220011,
1.223910980417417,
-0.7590488428462631
],
[
1.6568718359772114,
-0.4780731620827176,
1.5090953727866094
],
[
-0.4389232348703058,
0.765764618359354,
-0.760891393822438
],
[
-1.4184164275551454,
1.2732919397871216,
-0.8876261493590569
],
[
0.06337413979773646,
-0.29970900028172553,
0.93647131925908
],
[
0.43018264107517146,
-0.4193859359040656,
0.009888726526799153
],
[
-1.8247805397146748,
-1.868782107392608,
-2.886105385270104
],
[
4.018988382728661,
1.1613400799180411,
1.781305904200272
],
[
-2.2462253407869777,
1.4812206656896805,
-0.11840758160821399
],
[
1.1342579724675368,
-0.7447807675543356,
0.043439813103707675
],
[
-0.6827643044874832,
-2.670529541514107,
0.5511340927115664
],
[
0.8177177503198435,
0.9434907003694608,
-0.1901819660692465
],
[
-1.0368678613317746,
-1.6683068223034594,
-0.15186183374681617
],
[
-0.11205474067736154,
-0.5292236833278638,
-0.7651445470637397
],
[
0.5232845398198784,
1.67822802289834,
1.0056861626547202
],
[
-0.7514053277803344,
-0.27440394872237434,
-0.07929422377748037
],
[
0.8791641566185942,
2.3210482957373397,
-0.7404741711508822
],
[
-0.6069115237484748,
0.07923531656901481,
0.4257143736639314
],
[
-0.17748243398078312,
-0.093510771588832,
-0.3467564009835541
],
[
-0.2439650827878448,
0.10598293894136876,
0.6070613169862616
],
[
1.9773714290792719,
0.8923960168884364,
-2.379392941450499
],
[
-0.3851749051876011,
-0.8076735542601327,
2.0104048761809774
],
[
-1.2234019288556437,
-2.1799749166693863,
0.7270287858560452
],
[
-0.16385919234575236,
0.49033139079719223,
0.7663918652974632
],
[
0.3652387580518473,
-0.45977282469668,
0.3294916609211389
],
[
0.6441368358867392,
-0.1384825585143255,
-0.0772459683286542
],
[
-0.22173331237747168,
1.5412059049142195,
-1.0555731449589338
],
[
-0.0834136221719178,
-0.5403464244417592,
0.5503233539552178
],
[
0.2483187385622888,
-0.5556580101283649,
-0.18863798386280808
],
[
-0.6293077407280089,
-0.5454798007136227,
-0.9221824762373388
],
[
0.436321472618358,
0.24236971460003795,
1.8732937034938149
],
[
0.11189697178233086,
-0.4250781986700677,
-0.15519429790539915
],
[
-0.2039570526805704,
3.635422775237373,
0.03289614933238104
],
[
-0.14977809465061426,
-1.139989482215602,
-0.6736472357244244
],
[
0.07776515885286052,
-0.4994190522153744,
1.3737751909413827
],
[
-0.14196465808465647,
-1.8669390475635144,
-0.8126346144299968
],
[
-1.2023552578448493,
1.314187637960174,
-0.03865613851705919
],
[
0.08139040391937265,
-0.27278635971674003,
0.0653924463951042
],
[
-0.08946553510586537,
0.05109031605356734,
-0.5582244792126391
],
[
-0.3536594860723439,
-0.29302582128795307,
-0.1594089361509219
],
[
0.2840831639036175,
-0.9800734346747301,
-0.31461186822910653
],
[
0.48589862608129814,
-0.16686300826848743,
0.080708021270901
],
[
1.7913636651359157,
1.1527111017861014,
1.3909574015911248
],
[
-0.78383088340281,
0.3574257840794519,
-0.48462563118372204
],
[
-1.677311709406494,
1.1030989000579619,
2.658181945165651
],
[
0.06247099661672631,
1.5130071156520175,
-1.2191700195434112
],
[
1.688032911144798,
2.806914605576595,
-0.43752327164554
],
[
-0.569677759753711,
-0.6281451369812564,
0.35240573234582556
],
[
-0.317862036992936,
-0.9443601776236815,
0.3311446356131593
],
[
1.6133743537831022,
-1.2470190445342102,
-1.0863405829374304
],
[
-0.15106869259380956,
0.033712156213063955,
0.6884424363807228
],
[
0.24066957985489873,
-0.8034932921585746,
-0.2678779290885856
],
[
0.30463609247841544,
0.028367554278324967,
-0.07233111309225945
],
[
1.401358366133001,
-0.6284052451779861,
-0.5368740039614371
],
[
-0.3242421546171393,
-0.03005224928303398,
0.11853637309826733
],
[
-0.47987141836472214,
0.38096177717400276,
-0.305177005852085
],
[
-0.029188793908540372,
-1.403506955404376,
1.1475720111231726
],
[
-1.738322281819847,
1.041342093478831,
-1.961595347754369
],
[
-0.35474094274483314,
0.4627291295394165,
0.25532219284842944
],
[
0.4890812044833817,
-1.7726275972677472,
0.4573426955409423
],
[
0.2543400713406222,
0.10416192849837069,
0.29831917057711516
],
[
1.2180896703743331,
-0.4330798727199876,
-0.2844169061109292
],
[
0.31544047942379594,
1.6638359344357452,
-0.07595497037808434
],
[
-0.5261394686439812,
-0.2121379218708766,
-0.14773286238677538
],
[
0.049902397554396384,
-0.06282129423129519,
0.270549953860387
],
[
0.3483843412004321,
-0.28330939725746024,
-0.06380742397626385
],
[
0.154852653511586,
-0.006947088621129776,
0.38468562814005136
],
[
-0.4654731393118067,
0.3217792493469352,
-0.11700490540826153
]
] |
[] | null | null | null | null | null | null | 4.88394
| 1.528901
| null |
CO_6840052016692518521449981
|
6840052016692518521449981383680311263432798554561977590885885929642297753058193070993110488950594486465460319240639184581103415445938043472756367052134330
|
3996422419554197022239203984749519898388296539738824369558839853255111772615343595158793101971820646280584910576424250634604286138663831099936570512376046
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
9.7345306099,
-10.4461744315,
-19.9360414702
],
[
10.7382128496,
-10.6047121121,
-20.120302205
],
[
9.5199299416,
-9.4774224776,
-19.8436467689
],
[
9.0953800188,
-10.923691296,
-20.6275671881
],
[
9.6147659343,
-11.1360224147,
-18.6076440179
],
[
8.8865346218,
-10.5537534743,
-18.0148164076
],
[
8.8556427536,
-12.536990138,
-18.8662784648
],
[
7.8844324955,
-12.1624501712,
-19.2108107466
],
[
9.3214202772,
-13.1626499005,
-19.6014918829
],
[
8.5921902101,
-13.3266258648,
-17.5840418656
],
[
7.684303559,
-12.8104713973,
-16.6970426657
],
[
7.1680481131,
-11.8837945129,
-16.8556771704
],
[
7.5037033039,
-13.5377785177,
-15.5390216035
],
[
6.7047669089,
-13.1948480793,
-14.8322864714
],
[
8.0399647484,
-14.7912213074,
-15.3685753831
],
[
7.6338854248,
-15.37318672,
-14.1489010921
],
[
8.3590379987,
-15.9135260283,
-13.8199185265
],
[
9.2865822842,
-14.5031407035,
-17.4266248589
],
[
10.1194740091,
-14.7735914973,
-18.0003827601
],
[
9.075407738,
-15.279210499,
-16.2449821334
],
[
9.5288696672,
-16.27547669,
-16.1682772689
],
[
11.0462665578,
-11.2449722304,
-18.1266212309
],
[
11.8707899258,
-11.0767255899,
-19.0142513542
],
[
11.221250212,
-11.2533650325,
-16.8242294613
],
[
10.3905188862,
-11.3275609392,
-16.2003704287
],
[
12.5211317238,
-11.2247406652,
-16.0878669471
],
[
12.9622203081,
-10.2723345133,
-16.1830716099
],
[
12.087571194,
-11.5250134306,
-14.6372042181
],
[
11.7608919806,
-12.5904510106,
-14.720496846
],
[
13.0209518889,
-11.5135271514,
-14.0038739138
],
[
11.0728823181,
-10.574948156,
-14.0747771862
],
[
9.8582606198,
-10.9407485874,
-13.4991807644
],
[
9.491366867,
-11.926257918,
-13.34502977
],
[
8.9562211043,
-9.9392705047,
-13.1501163016
],
[
8.040440549,
-10.2643170912,
-12.6384515856
],
[
9.2098873031,
-8.6421744303,
-13.298236361
],
[
8.3115649218,
-7.5977822851,
-13.1101766955
],
[
7.3877813796,
-7.7049976134,
-12.8133599151
],
[
11.3361045004,
-9.1978962363,
-14.1692610793
],
[
12.3143983602,
-8.8914183654,
-14.5413056088
],
[
10.4329141331,
-8.2038058136,
-13.7329887194
],
[
10.7414020155,
-7.185558055,
-13.8676668599
],
[
13.3380873267,
-12.4573068593,
-16.7369831807
],
[
12.7979446886,
-13.5325581015,
-16.7287941924
],
[
14.5381663791,
-11.98578069,
-17.2285153241
],
[
14.7647901882,
-11.0161428081,
-17.0302949176
],
[
15.8730785879,
-12.6592011932,
-17.7202137204
],
[
15.5581295237,
-13.6614760768,
-18.1314968938
],
[
16.483417142,
-11.9624091621,
-18.9074211692
],
[
15.610754061,
-11.9201472983,
-19.6087408609
],
[
16.8505869247,
-10.9801773247,
-18.7468512771
],
[
17.6796025256,
-12.8195699517,
-19.5324546765
],
[
17.7531332873,
-14.0394177902,
-19.297659876
],
[
18.4956280101,
-12.2000837921,
-20.2351817399
],
[
16.7922720987,
-12.6079787548,
-16.4625904519
],
[
17.4215430121,
-11.5670693439,
-16.2310207277
],
[
16.6759205654,
-13.6845032514,
-15.6266455422
],
[
16.0184919017,
-14.9767646099,
-15.8261562506
],
[
15.2282963062,
-15.0104075848,
-15.0549729495
],
[
15.6562479392,
-15.1278817601,
-16.8219000167
],
[
17.7481249218,
-13.8096066903,
-14.5489996288
],
[
17.3746157201,
-13.2162609274,
-13.7173564066
],
[
17.6644894252,
-15.2837709574,
-14.1867860135
],
[
16.9981471928,
-15.4707209604,
-13.3412996486
],
[
18.6748350664,
-15.6410674176,
-13.9074004716
],
[
17.0560033392,
-16.0084910132,
-15.3813337759
],
[
16.592326798,
-16.9559345673,
-15.1061692418
],
[
17.7405986537,
-16.1124762979,
-16.1953204668
],
[
19.214854798,
-13.495521218,
-14.9324040508
],
[
19.6963331495,
-14.0593443906,
-15.8576898598
],
[
19.8198299463,
-12.6688323326,
-14.0654658471
],
[
19.1746375354,
-12.1728319232,
-13.4246688507
],
[
21.2997876454,
-12.5698196282,
-13.7274903692
],
[
21.7875703791,
-12.6683865723,
-14.6836637223
],
[
21.653279996,
-11.1590920967,
-13.1512422573
],
[
21.1552332075,
-10.4178389001,
-13.7891606026
],
[
21.1130761554,
-11.1481206416,
-12.1869274528
],
[
23.1411918731,
-11.0526855306,
-13.0533059758
],
[
23.4204272534,
-11.841742534,
-12.3215081046
],
[
23.5709902172,
-11.2771395684,
-14.0335269704
],
[
23.725568092,
-9.673257116,
-12.3319406826
],
[
24.9378543118,
-9.8228863704,
-11.9292864889
],
[
22.9941517579,
-8.6993725196,
-12.1603010291
],
[
21.5524129829,
-13.7534839003,
-12.8242028679
],
[
21.3283625904,
-13.8146601212,
-11.6179172081
],
[
22.1534186304,
-14.8075155731,
-13.4323065691
],
[
22.1213896126,
-14.9322412028,
-14.4003121833
],
[
22.3995316225,
-15.9973619074,
-12.6182121341
],
[
21.7091313711,
-15.9668033529,
-11.7457744212
],
[
22.1885892103,
-17.2591396071,
-13.4869543568
],
[
22.3206037572,
-18.0995218563,
-12.7553995139
],
[
23.345348506,
-17.1583654921,
-14.3977707853
],
[
23.2749077802,
-17.9003005471,
-15.0342186527
],
[
20.9434596172,
-17.5002691118,
-14.1540046879
],
[
20.1102938408,
-17.9372086383,
-13.4805234905
],
[
20.5772359982,
-16.5859789684,
-14.750787364
],
[
21.1134820928,
-18.2544198208,
-14.9565345322
],
[
23.8520343319,
-15.9946552159,
-11.9293567377
],
[
24.1495656501,
-16.8872591049,
-11.1052643193
],
[
24.6739681815,
-15.0323373687,
-12.3459560743
],
[
24.3777431755,
-14.4026698226,
-13.0470634962
],
[
26.0662679022,
-14.9109706105,
-11.7885519543
],
[
26.6481107171,
-14.4533480372,
-12.6192150186
],
[
26.3846939844,
-15.9138397123,
-11.551749419
],
[
26.1450489128,
-14.0938636519,
-10.4434323269
],
[
27.1932884526,
-13.8047536697,
-10.0092365981
],
[
24.9686986154,
-14.0213573297,
-9.8014398919
],
[
24.1597115645,
-13.6603862345,
-10.355865423
],
[
24.8563011424,
-13.4479201637,
-8.4752568789
],
[
25.6184024517,
-12.7910885222,
-8.1348247887
],
[
23.4491972928,
-12.9442596487,
-8.3727759941
],
[
22.8233942066,
-13.8288899624,
-8.4940115334
],
[
23.2552516205,
-12.1008205875,
-9.4903172798
],
[
22.5364382642,
-12.3834611572,
-10.0559120719
],
[
23.0110959783,
-12.5332055267,
-6.9750339638
],
[
22.0220503932,
-12.1238481086,
-7.1171010373
],
[
23.0972111614,
-13.2951977431,
-6.2024561693
],
[
23.6813203402,
-11.7000556263,
-6.7282127393
],
[
24.8715801911,
-14.6255135507,
-7.4517047397
],
[
25.1166833721,
-14.3179569241,
-6.3084684204
],
[
24.8113267708,
-15.8574538966,
-8.031577917
],
[
24.6745834326,
-15.9779654308,
-9.0522639114
],
[
24.6228260476,
-17.0739946253,
-7.187768943
],
[
24.9544720529,
-16.7446749692,
-6.1973976302
],
[
23.2241587285,
-17.6385885676,
-6.8421788413
],
[
23.4597107385,
-18.3835827278,
-6.1111058579
],
[
22.6278715328,
-16.8151539005,
-6.3784617082
],
[
22.4316834016,
-18.2346767318,
-7.9670387113
],
[
22.3450885724,
-19.5426025102,
-8.4009175546
],
[
22.9830921343,
-20.3217604672,
-8.0223777491
],
[
21.2253819671,
-19.7993596431,
-9.1565860628
],
[
21.0275243083,
-20.6430494763,
-9.6144236221
],
[
20.6385891284,
-18.5204201906,
-9.458472726
],
[
21.4023741532,
-17.5487216169,
-8.6978247146
],
[
21.0359730395,
-16.2288746264,
-8.7841934258
],
[
21.6021696651,
-15.4264414347,
-8.3116387671
],
[
19.8397662915,
-15.8865761056,
-9.4141559312
],
[
19.6319526767,
-14.8142955654,
-9.447399312
],
[
19.3921012955,
-18.1761892405,
-10.0280908329
],
[
18.6926541405,
-18.9016877487,
-10.4568556578
],
[
18.9942198239,
-16.8607115512,
-10.0436640032
],
[
18.0423859958,
-16.5979753127,
-10.4291013045
],
[
25.477040125,
-18.3361657119,
-7.6298496255
],
[
25.294687475,
-19.4298006584,
-7.0266488287
],
[
28.8233057916,
-18.7056812006,
-8.8281842204
],
[
28.9873984068,
-17.6002265727,
-9.4473482031
],
[
29.7189595067,
-19.4493628808,
-8.3981104403
],
[
26.4408753651,
-18.0258122767,
-8.4543976812
],
[
26.5944047551,
-17.1808424257,
-9.0068375246
],
[
27.3562648618,
-19.104926813,
-8.7562480951
],
[
27.1436901275,
-19.8952150723,
-8.0329522526
],
[
27.1243955843,
-19.6248792042,
-10.1718803621
],
[
27.1983418755,
-18.8026430548,
-10.893786343
],
[
28.0350376414,
-20.2560383628,
-10.3180435
],
[
25.9774992365,
-20.5436795506,
-10.2843776651
],
[
24.701764994,
-20.2673757134,
-10.6550750382
],
[
24.551563669,
-19.3182162368,
-11.1528712318
],
[
23.6139962874,
-21.1735289594,
-10.7080767409
],
[
22.6736337139,
-20.9091051432,
-11.2036950653
],
[
23.8456644022,
-22.4835865426,
-10.2038646004
],
[
23.0270982213,
-23.6498815723,
-10.171872656
],
[
22.3534970373,
-23.4693041794,
-10.8342821668
],
[
26.1582506399,
-21.8463561306,
-9.7973033311
],
[
27.122733839,
-22.0861523157,
-9.3750614674
],
[
25.1548835577,
-22.7926570398,
-9.7830550021
],
[
25.4139228016,
-23.8016434748,
-9.4356275251
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_144040",
"chig_aimd_test_17418"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879748605514610157966629
|
4879748605514610157966629225909790686960532020251111709918143118050866175585663239574586138158298104337454533933078148884372673736660944978608073389992994
| 2025-04-16T21:52:07
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.417363
|
[
[
-0.7889200765471858,
0.4125375212109374,
0.24262643770034625
],
[
-0.081320655694715,
0.057586990928667384,
-0.3787021491208165
],
[
0.43663858866880884,
-0.34603973743096894,
-0.06516216459859579
],
[
-0.5351855292952095,
-0.4808800029454381,
-0.681867362781348
],
[
-0.4241413650720208,
0.49137199229470446,
-0.8770966164604925
],
[
-0.346161043068727,
0.1618394952465588,
0.2884325937498119
],
[
0.5316448218416591,
0.5457671692768716,
0.382639584976909
],
[
0.48078987339264817,
0.3366515262541476,
-0.5142365906984602
],
[
0.339786139146086,
-1.3924296926799433,
-0.00042381461619091736
],
[
-0.9951853159993028,
0.2847428876309467,
-0.5249280395072852
],
[
0.43151814324758414,
0.8306524976291014,
1.3988371631893783
],
[
0.16859503747918583,
-0.876765119192528,
0.42221606971322295
],
[
1.1199625252424077,
-0.8780296812815751,
0.25131190122739533
],
[
-0.7796184982600501,
0.2966175827439622,
-0.14296859223950087
],
[
-1.0716945687050106,
-0.7592489553790862,
2.064986247072016
],
[
0.035675552954573135,
0.3779126842260617,
-0.3214434934970577
],
[
0.15989795469030438,
-0.3998241276424332,
0.05744369032758586
],
[
1.212402357359449,
-0.5416494171712887,
-1.2971750249949676
],
[
-0.5130995683757092,
0.4949208550006462,
0.334315091342769
],
[
-0.8308799630471563,
1.280313225694524,
-1.1339031604840268
],
[
0.3916003814711684,
-0.6091353851558705,
0.22750721202268548
],
[
0.9785438881085776,
0.41677948785144436,
1.5142479847872532
],
[
-0.45919539636410434,
-1.1708484647389616,
-0.5276516597881273
],
[
1.025709530446098,
-0.1691233057217699,
-1.6172846190702497
],
[
-0.3131948026482244,
0.6426092294924103,
0.8123519996958863
],
[
-0.5095734489462067,
0.09400569227784318,
0.5562472835772769
],
[
0.19630569257205097,
0.011271094869361635,
0.3912991024473838
],
[
1.013852291437217,
1.0161878174883023,
-0.19162564710679908
],
[
-0.16070400492484097,
-0.7376245920852719,
-0.10051050063622591
],
[
-0.12005748957702946,
-0.2079703130638198,
0.6782410918455828
],
[
-0.9398564510553131,
-0.83071116537737,
0.4559863548891121
],
[
1.0931716313239976,
-0.2573138431720477,
-0.6252417038615652
],
[
0.2607582386459033,
0.0885624681167361,
0.40991488782590885
],
[
-1.4117870781252062,
-1.3456504329759988,
-0.4475543273269396
],
[
-0.1859088614397118,
0.8367876012124027,
-0.17116018953237647
],
[
-0.12987330863725352,
0.3084194819570854,
0.15250207684289052
],
[
0.4703112475550583,
0.268278551440468,
0.5081103199310625
],
[
-0.26084625115286053,
0.04532838397592705,
-0.0898378848276684
],
[
-0.5343405150770245,
0.8217212826325891,
0.14257174954913732
],
[
-0.01478699098113485,
-0.02857376760389483,
-0.1341682912211518
],
[
1.2742843227085987,
0.7165930424416913,
-0.313346897969269
],
[
-0.24022322604766383,
-0.3304831785205404,
0.1219135537275041
],
[
-0.3904631305727748,
1.6522691171076251,
2.714950755023892
],
[
0.8059389290832075,
-1.5040384305769496,
-3.9631684883238614
],
[
-1.4519009278704522,
0.01701830830830135,
-0.15395009537537538
],
[
0.05008840370470455,
0.16735785276561774,
0.6192463960528256
],
[
-0.34911828126200417,
-1.37224348379118,
-1.1874923280487362
],
[
0.43524495753357084,
-0.23028794083937698,
0.04573510167827885
],
[
1.1774725161120418,
1.5878861940860545,
-0.2650174954010902
],
[
-0.436763671246947,
-0.3453644188583092,
-0.08539197973346319
],
[
-0.5487025295157851,
-0.44201282380292833,
0.5578869301324226
],
[
-1.7196901206292123,
-1.5337185178967443,
3.7161147880498757
],
[
1.7072349685563566,
1.5409822871861483,
-1.7736644327094335
],
[
0.12378232015297495,
0.2687234086214716,
-0.4571105225531052
],
[
0.3539055042133902,
-0.21162342258962089,
2.054447399716016
],
[
-0.1646860130312414,
0.9125519367834161,
-1.485223000701441
],
[
-0.7681167079811125,
0.13886875883161495,
-2.144650153855469
],
[
1.473397307852378,
0.672316892830802,
0.6684638857421272
],
[
-0.6302374177315314,
-0.16715556332191261,
0.2850969458590641
],
[
-0.17740318898240295,
-0.06984936121609489,
-0.2190397960529883
],
[
-1.1854581980303953,
-1.6593541048697105,
1.6212283461987909
],
[
-0.2727783133098926,
-0.17212768492019564,
-0.14848200272858061
],
[
0.3199235008485384,
0.8689145826228646,
0.966764421962093
],
[
0.21984562043302086,
0.11620253687425401,
-0.08863272519431241
],
[
0.5951171267144785,
-0.26843604277936123,
0.007123168057816252
],
[
-0.18822141835985406,
-0.603709323215929,
0.4249808961959218
],
[
-0.3249403742922771,
0.686394575496994,
0.19529658009044612
],
[
0.2661589531797631,
-0.15665486088684125,
-0.1396992993135735
],
[
0.8079430585484566,
-1.3478436407570382,
-0.9428543566650037
],
[
-0.2266087247098241,
-0.033775547857946314,
0.05774660203453191
],
[
1.0419393317004324,
2.87338677255776,
-1.58992409288136
],
[
0.12562083295946389,
0.24074036211222533,
0.3973693286441258
],
[
0.49435099415452394,
-2.1905540858571975,
-0.3715409558721698
],
[
-0.29446725466502005,
-0.01054299709236904,
-0.08239735581692716
],
[
-0.9987071850103083,
-0.8029411241556453,
-1.2795968669094624
],
[
0.5931897796171743,
0.49865834431337025,
0.03125876676455259
],
[
-0.04186816780223689,
0.32917536665454605,
0.5036666815453131
],
[
0.36800459951924486,
0.6963343968433311,
1.8922080902957397
],
[
0.155559297831837,
0.018192547643717857,
-0.31430421357757643
],
[
-0.3376719178552595,
0.1904233882071933,
0.04656289108911032
],
[
-1.6038540340482714,
0.287303860015244,
2.7302817397075945
],
[
0.5629859574717075,
1.393417177551936,
-0.7560379437997458
],
[
0.9865261468345691,
-1.5035660980594774,
-2.225514417462645
],
[
1.49307126784151,
1.6796966975939558,
0.2538018137982286
],
[
-2.103638567831616,
-1.0375657435857257,
1.3539866356422865
],
[
0.24398667502265511,
-0.4688708917488779,
-0.667372442490967
],
[
0.021176564561981585,
-0.04844203321607225,
-0.23440484939199316
],
[
-0.8254858010150512,
0.5658794883680244,
-0.3586691321719545
],
[
0.5841576784069767,
-0.45180454718082785,
0.08303433626781716
],
[
-1.4045201006133898,
0.7035623178527868,
-0.13029135443960727
],
[
0.49107392965674795,
-0.05378744877125336,
-0.3189454964234366
],
[
-0.3247651520142504,
-0.45014338186161407,
0.901220114263864
],
[
0.33996911666912966,
0.32990012559447346,
-0.12021127200400757
],
[
-1.3808280502199892,
-1.340909265295459,
-0.4433599670062823
],
[
-0.09258091499016173,
0.07696478219231,
-0.34594299823251373
],
[
0.3044471121236148,
1.0601695181332993,
-0.18536739839604452
],
[
1.9639655383901107,
-0.4037881707917803,
0.6585196207764523
],
[
0.45637123001190216,
0.2996537883794821,
0.5398644699781886
],
[
0.723155174305873,
-0.30844381165732976,
-0.17977265579527657
],
[
0.4770560548958988,
0.9428001216515185,
0.48916181821447885
],
[
-0.47912144535450457,
-1.1699971483637737,
-0.5150807423157081
],
[
-1.6019248773937966,
0.2776681558402538,
0.21472509065649953
],
[
-0.20304699508637147,
0.24190194815314048,
-0.41227227822566487
],
[
1.0316442929209333,
0.1442130859313551,
-0.025013851632949998
],
[
0.779720353199078,
1.1767642935314016,
1.1487605201094206
],
[
-0.6440703856820678,
-0.14446974644547553,
-0.2079263068103412
],
[
0.07703650596359303,
-2.0362013735353446,
-1.2517358770722284
],
[
0.12642550357672908,
-0.7064403954029804,
0.3017577319298071
],
[
-0.21263987398203646,
-0.148354465683423,
1.3209298466136492
],
[
0.0016837915866930013,
0.36488237869250195,
-0.4718394634844343
],
[
-0.0547888549883361,
-1.157631625154205,
0.477163033738915
],
[
0.4810631355733821,
0.3011779280432315,
0.09039237940410273
],
[
-0.5010678907767191,
-1.0556964968929208,
0.7061719360318798
],
[
0.005203309533946058,
0.45661741958468044,
-0.6187269442993134
],
[
-0.33193995911932506,
1.214832244333851,
0.12656361768763436
],
[
-0.4498466308124639,
-0.4238329593862364,
-0.26026993304483464
],
[
0.29240468058486785,
-0.0016793915055728608,
-0.09856011637951359
],
[
0.4203748820274878,
0.016067107098433567,
-0.23748326260837546
],
[
0.9261465792517353,
1.741872491489397,
-0.46516333496078066
],
[
-0.03685340596205368,
-1.1960402461828479,
0.5257593663982998
],
[
-0.63606088019525,
-0.5087607210375397,
0.04446102920981615
],
[
0.08245236907605262,
0.2306580292950014,
-0.03561742127060928
],
[
-1.1104887641890644,
0.4748774024852439,
-0.26915179475051454
],
[
0.1705573076693136,
0.2654529837018856,
0.4638219197541849
],
[
0.35294889337998075,
0.5487748002359273,
-0.375765330351612
],
[
-0.1686566522205608,
-0.9105658185345766,
-0.3429110756691541
],
[
-0.07333328394928947,
0.3879075025046927,
-0.0897582534276067
],
[
-0.01815810347128821,
-0.6125549230285928,
-0.05761048251822221
],
[
-0.92570195880979,
0.7277513896541996,
0.40052794197853764
],
[
0.1990010619919226,
0.47347945018190524,
0.34422339374067407
],
[
0.09525671398120465,
1.2823080461446144,
1.358850864094983
],
[
-0.11657690023862284,
-0.1339844021166763,
0.00815498027764262
],
[
-0.6413731550033921,
-0.014455790317277869,
-0.6998762689442032
],
[
0.3834560217974911,
-0.8009132636406444,
-1.074763403513512
],
[
-1.5183795412289665,
-0.03761231519144166,
0.4364015094680715
],
[
-0.10118589540076652,
0.024558776576494284,
-0.33953445559446943
],
[
2.614408599382304,
-0.08547388872653514,
0.12951421358158297
],
[
0.08595734253747565,
0.1273213649908391,
0.20143039113291122
],
[
1.5553299448976425,
-1.2902102625786152,
-1.035246481780067
],
[
-0.3347651241293944,
-0.34701621257617615,
0.028218678064247053
],
[
-0.5754713060196345,
0.5651881232410261,
0.5558792577447131
],
[
-0.7412347266691247,
0.2974915906939561,
-0.1989536080558347
],
[
2.9434706605465832,
-1.99480419400811,
0.7362469612450162
],
[
-2.3380843812441303,
1.0384056393421994,
-0.19761301463309683
],
[
-0.45500769739074576,
-0.31651313049176766,
1.6994872828624497
],
[
-0.2534435568532476,
0.4364166634889485,
-0.9860436236530306
],
[
0.8661244305031928,
0.3952471752342732,
-0.9966396965538401
],
[
-1.4972600743182798,
0.9742014951268091,
-1.4698009857680714
],
[
0.8866091401332277,
-0.577893620065306,
0.5230253704159665
],
[
1.1255557440055584,
1.3934292321959447,
-0.5682968635471325
],
[
-0.1725508763956466,
-0.15305600542249553,
0.25640009843504247
],
[
-0.8563789528758418,
-0.8127316992130545,
0.7320032966140213
],
[
0.35861477198609365,
-0.1602898693986589,
-0.02317388301730874
],
[
-0.14373820914928945,
0.023893692206118314,
0.33240181797431667
],
[
-1.061438287102626,
-1.2541445473289474,
-0.2720040786278957
],
[
1.4255596640101547,
-0.20787386502719504,
-0.2598513430147604
],
[
0.12085850570515153,
0.058500188716813534,
0.05264213241804216
],
[
-0.5039027974629852,
0.44463915793645614,
0.39089679571070657
],
[
-0.056398930930289096,
0.5734775250444905,
0.2943518702248609
],
[
-0.8784061916243013,
-0.9465464192898987,
-0.6778239304132748
],
[
-0.46100121469028504,
0.5956361158744283,
0.016270751669162725
],
[
0.5296651009896739,
-0.6428068168086104,
-0.1276524758571222
],
[
1.6304237701479067,
1.4500997817392518,
0.5609194595096906
],
[
-0.007639025187234592,
0.1447321540043243,
-0.11775832882222699
],
[
-0.6544025108595796,
-1.0026630810706798,
0.0880788374317864
],
[
0.3195657418719216,
0.1566226344423726,
-0.024994411818774185
]
] |
[] | null | null | null | null | null | null | 4.372543
| 1.19288
| null |
CO_1175580152520825951588391
|
11755801525208259515883918613068289076661051457485634081823912047236968558822716848869001142844757366662085115941540966054596866921647466234897567578550801
|
6584070530349507764481884080647407612882800546415911962479609916117390071675087574156785548287698206840001978291440688080159664069946747801302741761947692
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
16.9402624538,
-14.2194008725,
-17.4471471075
],
[
17.2434878659,
-13.9054780867,
-16.5035656612
],
[
17.7683873224,
-14.0580546217,
-18.0077095343
],
[
18.3919354262,
-16.6848370412,
-16.9335111109
],
[
16.0183009354,
-13.132151798,
-17.9141744393
],
[
16.618774068,
-12.2262303732,
-18.0730826279
],
[
15.2341695534,
-13.3374181924,
-19.3012653023
],
[
14.4184989797,
-14.0758099286,
-19.1112173959
],
[
14.7758775517,
-12.3068809478,
-19.4731618779
],
[
16.2141123505,
-13.7083613829,
-20.4568541022
],
[
16.2806682226,
-13.0331633706,
-21.7329728012
],
[
15.6476631878,
-12.1464153176,
-21.9652981868
],
[
17.3535258485,
-13.2436249452,
-22.6091610472
],
[
17.6109940146,
-12.6395705594,
-23.4758240581
],
[
18.3318039167,
-14.2170744551,
-22.3187343891
],
[
19.4334633926,
-14.4921614002,
-23.0732072916
],
[
19.5227181285,
-13.7535933597,
-23.7049448052
],
[
17.1155560131,
-14.7597928537,
-20.2432451888
],
[
17.0967664537,
-15.4748714688,
-19.4266050453
],
[
18.1790282803,
-14.9942050659,
-21.1344762786
],
[
18.9240267823,
-15.7357071905,
-20.9527906217
],
[
14.9865376003,
-12.837529783,
-16.8033428979
],
[
14.816512115,
-11.7072048527,
-16.3515207356
],
[
14.4725494256,
-14.0207594461,
-16.2471259177
],
[
14.7961454568,
-14.8501208359,
-16.7859210637
],
[
14.0800600249,
-14.1902501469,
-14.8722315474
],
[
13.6569097925,
-13.2202061201,
-14.6014833637
],
[
12.9742976892,
-15.2726138118,
-14.7784123898
],
[
13.4817569228,
-16.2004231746,
-15.0048142983
],
[
12.6420534464,
-15.2851821067,
-13.7545379975
],
[
11.8329284116,
-14.982983329,
-15.6982674773
],
[
11.2232406285,
-13.7138894302,
-15.7041504576
],
[
11.6502711552,
-12.8731715112,
-15.183813432
],
[
10.2063829657,
-13.442427792,
-16.571058586
],
[
9.7509748091,
-12.4840219605,
-16.6395947523
],
[
9.5957758611,
-14.5059942983,
-17.2760541968
],
[
8.5371548026,
-14.1928751701,
-18.1184789027
],
[
8.4388041791,
-14.9612106494,
-18.6969942061
],
[
11.2132868747,
-16.0454545479,
-16.3754930265
],
[
11.6251260744,
-17.0444006633,
-16.2658776166
],
[
10.0231869681,
-15.8238559613,
-17.1061036871
],
[
9.5944461854,
-16.5980206926,
-17.7271553107
],
[
15.2106558224,
-14.4768482415,
-13.8232207865
],
[
15.0091468248,
-14.1086448127,
-12.6061032832
],
[
16.3795990071,
-15.0269441256,
-14.2859111921
],
[
16.4453559749,
-15.2246236739,
-15.2924124782
],
[
17.5781821111,
-14.861928298,
-13.4822947754
],
[
17.2119726073,
-15.02828216,
-12.4719645567
],
[
18.6901073564,
-15.8625296638,
-13.9372941631
],
[
19.6460488022,
-15.5027133896,
-13.4968178364
],
[
18.5566190769,
-16.9011675445,
-13.696871869
],
[
18.9293594855,
-15.8433773886,
-15.4681640922
],
[
19.7504948376,
-15.2493772484,
-16.0668808553
],
[
18.1004728051,
-16.7734240487,
-16.0128157763
],
[
18.0787824934,
-13.4415187702,
-13.6851225145
],
[
17.8298727197,
-12.7992119173,
-14.6777417821
],
[
18.7592744297,
-12.995880334,
-12.5923393372
],
[
18.8524393674,
-13.7917324882,
-11.3770010667
],
[
17.8845443031,
-14.0743986759,
-11.0108421403
],
[
19.495559956,
-14.6683984993,
-11.4842554082
],
[
19.2662160831,
-11.6146047854,
-12.5457854501
],
[
18.4849835279,
-10.8848630404,
-12.3121853398
],
[
20.1706853196,
-11.7625959711,
-11.3409221638
],
[
20.2871586628,
-10.7974977678,
-10.8373321883
],
[
21.1153358432,
-12.128258883,
-11.7259535245
],
[
19.5303087091,
-12.7899410369,
-10.4300360365
],
[
18.7610070689,
-12.3730284282,
-9.7990448034
],
[
20.2242625184,
-13.2706647732,
-9.739581646
],
[
20.0916504089,
-11.1435873443,
-13.677511581
],
[
20.7762202439,
-11.865547036,
-14.420781137
],
[
20.1668969483,
-9.8441930686,
-13.5657443666
],
[
19.4992173969,
-9.3066627347,
-12.903899062
],
[
21.022508283,
-9.0132138653,
-14.468492274
],
[
20.781853078,
-9.2369556091,
-15.5124684442
],
[
20.7914325577,
-7.5426651684,
-14.1953430909
],
[
21.5309035675,
-7.0223103894,
-14.7830800973
],
[
19.8427638416,
-7.3479258677,
-14.7246292715
],
[
20.7726475578,
-7.2159033781,
-12.7423659522
],
[
21.4185791388,
-7.925729231,
-12.1950085544
],
[
21.2505987282,
-6.249181747,
-12.5657232318
],
[
19.4820350347,
-7.3138533741,
-11.8616666734
],
[
18.9096351805,
-8.4915631041,
-11.7909576379
],
[
19.1739225672,
-6.3589953041,
-11.0789212914
],
[
22.5365741134,
-9.4687359629,
-14.4342009393
],
[
23.3974150689,
-9.075056515,
-15.2629941654
],
[
22.8905144313,
-10.1276212151,
-13.2717894946
],
[
22.1351157752,
-10.3860284714,
-12.6457529584
],
[
24.2510710741,
-10.6349769195,
-13.0014605146
],
[
24.8524124154,
-9.8775134527,
-13.5165838011
],
[
24.4520048489,
-10.6740951694,
-11.4605834071
],
[
25.4797710452,
-10.817736839,
-11.1613643633
],
[
23.7898584698,
-11.8907093608,
-11.0656161831
],
[
22.905996658,
-11.7284936839,
-10.6834670517
],
[
23.8825809794,
-9.4215702257,
-10.7148249646
],
[
23.8983803876,
-9.6192643134,
-9.6274588915
],
[
24.5703196974,
-8.632310319,
-10.919096353
],
[
22.8065355762,
-9.1433867729,
-11.0545646696
],
[
24.5726469921,
-12.0948839603,
-13.4958997872
],
[
25.6832084957,
-12.509554529,
-13.2131670248
],
[
23.5881585277,
-12.8494629264,
-14.0439821272
],
[
22.7391123007,
-12.2839094463,
-14.1687571574
],
[
23.8021533408,
-14.287939207,
-14.3089448736
],
[
24.6946721897,
-14.48591963,
-14.9026040945
],
[
22.8404489553,
-14.6363814323,
-14.7744590689
],
[
24.0085928816,
-15.1718782196,
-13.0695983669
],
[
24.5515320151,
-16.2628507762,
-13.1828855997
],
[
23.6871796866,
-14.5990582326,
-11.8405815718
],
[
23.2831126977,
-13.6584218212,
-11.8418286439
],
[
23.6614594746,
-15.5360675823,
-10.7243499569
],
[
24.459743337,
-16.2877107615,
-10.8114035938
],
[
23.927050384,
-14.758004125,
-9.4003474405
],
[
22.9851634274,
-14.2005046855,
-9.2041464158
],
[
25.092347965,
-13.9405011316,
-9.5023075776
],
[
24.7868967245,
-13.0961794026,
-9.8430962867
],
[
24.1533749898,
-15.7503204412,
-8.2180339812
],
[
23.3370916395,
-16.4377415889,
-8.0729525446
],
[
25.0751408677,
-16.3132005591,
-8.3333916723
],
[
24.1712267346,
-15.1785382365,
-7.2766149851
],
[
22.2590290949,
-16.3158727466,
-10.5942578258
],
[
21.2904191312,
-15.6878138459,
-11.0483061842
],
[
22.2329703261,
-17.5217533267,
-9.9524602438
],
[
23.0830202711,
-18.0431770506,
-9.7439188813
],
[
21.0695620737,
-18.4355162408,
-10.0846558624
],
[
20.1542689212,
-17.8882408801,
-9.8691277565
],
[
20.94766271,
-18.7956943564,
-11.5701506627
],
[
21.2662347878,
-17.8380434915,
-12.043948212
],
[
21.6499528565,
-19.6150937991,
-11.8026288845
],
[
19.5614672779,
-19.1318247479,
-12.0167631269
],
[
19.281813462,
-20.1391146432,
-12.9257251164
],
[
19.8801845984,
-20.901717294,
-13.4266780488
],
[
17.9144356031,
-20.1386000282,
-13.1935987998
],
[
17.4427611132,
-20.7195446278,
-13.8616836891
],
[
17.3049168457,
-19.1519263395,
-12.3954287735
],
[
18.2957141162,
-18.4743528954,
-11.6270324636
],
[
17.8901931203,
-17.3612931863,
-10.8504801174
],
[
18.5947385893,
-16.8055889629,
-10.2272613804
],
[
16.4942396149,
-17.0444624752,
-10.7876632442
],
[
16.1424543747,
-16.2168198684,
-10.1889065336
],
[
15.944285307,
-18.7483958563,
-12.386286248
],
[
15.2560630802,
-19.1805359133,
-13.0943094447
],
[
15.5816716393,
-17.7407670564,
-11.5600499104
],
[
14.5515642341,
-17.4811066406,
-11.4557641409
],
[
21.1620968112,
-19.6884003541,
-9.2157008941
],
[
22.3352142913,
-20.1857486052,
-9.1064869281
],
[
18.3956057579,
-21.9553243793,
-7.6955666381
],
[
17.5895383093,
-21.3879581625,
-8.4425826926
],
[
18.1671901994,
-22.7738803335,
-6.7576838684
],
[
20.0479045777,
-20.2449231394,
-8.6830473649
],
[
19.11959967,
-19.8773968798,
-9.01175313
],
[
19.8936491826,
-21.4269210744,
-7.766465295
],
[
20.6204082316,
-22.1698484579,
-8.1207860394
],
[
20.279740675,
-20.8203648007,
-6.4090105006
],
[
19.4705655001,
-20.1094842783,
-6.1509606307
],
[
20.1979934282,
-21.6642472315,
-5.7185424977
],
[
21.6395948736,
-20.1984790846,
-6.2605723689
],
[
22.7304929245,
-21.0314005792,
-6.4519703851
],
[
22.5362909342,
-22.0492337484,
-6.788634935
],
[
24.0467699094,
-20.5958185576,
-6.3109231184
],
[
24.854868712,
-21.3020398059,
-6.5404283847
],
[
24.2677258314,
-19.253423072,
-5.8610404529
],
[
25.5642848682,
-18.8564153274,
-5.6038552672
],
[
25.4593096128,
-17.9022002498,
-5.3857980142
],
[
21.8289465172,
-18.9026017563,
-5.9145238906
],
[
20.9763637309,
-18.2611890003,
-5.717953741
],
[
23.1583606563,
-18.3987904552,
-5.7205126029
],
[
23.2519380118,
-17.3796011847,
-5.3621402299
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_136392",
"chig_aimd_train_dir0_file14_ix159_2959"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879123141725740894027739
|
4879123141725740894027739849739068118679860779680022944659124002631597719956526308358440197813640320018610483662128596447442427447273240504517248271314299
| 2025-04-16T18:26:36
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.010031
|
[
[
-0.42326058692918406,
1.399907131214688,
0.9756897973951645
],
[
0.9655718394313573,
0.7246063602436911,
1.2198190111000922
],
[
-0.5698206521840022,
-0.2562732498379513,
-0.001358656340780849
],
[
-0.15645320818956907,
0.1648098656547313,
-0.311887798960395
],
[
1.4281635269811035,
-1.100061826379228,
-0.4759709600610982
],
[
0.2616165429050225,
0.2136595880196364,
-0.5546669660070802
],
[
-0.2864746202375374,
-1.4927892544790307,
0.21232781652824764
],
[
-0.020711007679629287,
0.12620395119285727,
0.08744901357542081
],
[
0.11750450645566889,
0.3520496060523703,
0.010895175013712207
],
[
-1.797488795746239,
0.9045673351570878,
2.423724000917247
],
[
0.6021326274812121,
-0.3399139210937178,
-0.7853992361265718
],
[
0.600596501201919,
0.14384321788795748,
-0.5074359755260225
],
[
0.7712551440727874,
-0.05303366888813097,
-0.545541570559898
],
[
-0.41561207857391996,
0.18446476951023025,
0.018262777509908144
],
[
0.5200804100000636,
0.9274317430811414,
-0.13217159862770317
],
[
-0.29009006648394214,
-0.5840850593810936,
-0.02507813309015536
],
[
0.1448982060452608,
-0.05832161671716722,
-0.17739456025189462
],
[
1.3570217092841477,
-0.08719899808176754,
-1.7758449763114175
],
[
-0.7290882714438838,
-0.12444779092503247,
0.6625186006243162
],
[
-0.6781781655154013,
0.2931326940065638,
1.863462899123307
],
[
0.11021988780229286,
-0.5575173042703606,
-1.1734857868301662
],
[
-0.34255993722275707,
1.3286999436050861,
1.0131189826798008
],
[
0.32942969515288417,
-0.40667356820481454,
-0.6226964977543306
],
[
0.07959194355197297,
-0.866105826078568,
-0.37023125553598535
],
[
0.03132961705034423,
0.2621711327213079,
-0.2520806473728311
],
[
-0.808562822355409,
1.3429285242913376,
1.947523678804488
],
[
0.3797459533984638,
0.030959882342738144,
-0.4640072537832583
],
[
0.8275774150863685,
-0.7214666778705364,
-0.8119998489859293
],
[
0.06296284514025535,
-0.3338724165149246,
-0.8189502818864014
],
[
-0.47092733238262025,
-0.9005890767796816,
0.5838664158943877
],
[
2.0212149720751458,
0.4694972951340203,
-1.138931672237568
],
[
-3.105605502734773,
0.31167284533763406,
4.0200071987905215
],
[
0.7474308327376153,
0.09684230239687432,
-1.7035388051755878
],
[
1.1549757666668408,
-0.5201871901999618,
-1.8046839678526145
],
[
0.3771949213334812,
0.17465144845524322,
0.11496377390029652
],
[
-2.408443651180659,
0.10954027799405709,
-0.6375334950995623
],
[
0.34465674594766654,
0.08688011057008657,
0.10855157133083193
],
[
-0.06401125902669519,
-0.11536338398861876,
0.5843676659517881
],
[
-0.8096243711778828,
-0.4879725337037295,
-0.079380467544346
],
[
0.3033911470775532,
0.44341923612618195,
0.4057263425784449
],
[
1.0320647659789206,
-0.027368724979498736,
1.876923881984613
],
[
0.13225505050636271,
0.15101175276855355,
-0.23124201557160895
],
[
-0.7505072132634615,
-0.5443801777198236,
-1.1406471161084846
],
[
0.010242795639471015,
0.6270177121143562,
0.5516719556888626
],
[
0.9773328344890088,
-1.2852774587119988,
-0.4232845411123013
],
[
-0.13328669673673435,
0.18896954643809918,
0.06868402272504695
],
[
0.4634952280169921,
0.2882687403888662,
-0.3804511419095625
],
[
0.26698608951733005,
-0.22977979269561935,
-0.1893347341231006
],
[
0.3164714970711504,
0.5761990255583613,
0.985133838172692
],
[
-0.41790904064873163,
0.1282090657102804,
-0.6010494347222946
],
[
0.11242609990471329,
-0.5920488878353307,
-0.9122777956749136
],
[
1.7317961533405142,
-1.0425553185670047,
-2.635752886764324
],
[
-1.8867321553274927,
2.1572728219418296,
2.249109026603831
],
[
-0.5975636153554941,
-0.32865756663216555,
-0.6253115201146879
],
[
-0.28492893459833385,
-0.20101324058515768,
1.6597091263808934
],
[
-0.6006578166180477,
0.3904844642994179,
0.6888702973300155
],
[
-0.7741154634724615,
0.5420069040340452,
-0.6150768497950838
],
[
-0.014230080033621547,
-0.4037059624734621,
0.5069180285621574
],
[
0.19430209372882937,
0.1955332157455912,
-0.18169207349469316
],
[
0.3584133995660975,
0.5550548643148576,
-0.41876724150458394
],
[
0.3497869194393949,
0.33591338475457344,
0.5601170419951882
],
[
-0.03774875308096784,
0.025577162698456227,
-0.2851317192892647
],
[
-0.6548245485722631,
-1.357261240230766,
-0.7807581872986314
],
[
-0.03826752999210659,
0.22738902208862727,
0.15030919831962206
],
[
0.3418007014567368,
0.7189970568302614,
-0.0213717844875976
],
[
0.981228438281366,
0.10911129865679876,
0.4656049458234316
],
[
-0.5688825233239806,
-0.6965402972379617,
-0.017196017707010687
],
[
-0.6388079430851521,
-0.3826810170332697,
-0.8866851279287007
],
[
0.20732293514232988,
0.1359198065053822,
0.40998211627622066
],
[
-0.11670441007239442,
-1.0727219509111923,
0.17206472593635108
],
[
1.3363207235579913,
0.5943459369865777,
-1.0122776746523923
],
[
-0.3032013939193895,
-0.49003446015289426,
0.6060023260340741
],
[
0.5606888185228867,
-0.7367588836080153,
-0.1443372678126159
],
[
-0.050058460295523334,
0.8018809631138587,
0.008224001958293427
],
[
0.2849159411615072,
0.7703871471179663,
-1.02493157868877
],
[
0.13917831011675094,
-0.4754300929467848,
-0.26559652376316406
],
[
-0.05242493657707287,
-0.37109591909601847,
0.5884591318584717
],
[
-2.0345829246499116,
-0.14019543090926276,
1.5170531385440402
],
[
0.22229533634441895,
-0.3532255188880273,
-0.42380757388421425
],
[
0.45600651852615615,
0.3491693134953542,
0.612529357931423
],
[
1.5519335720778429,
2.3649170201498406,
-1.1169502629054506
],
[
0.2566092859651048,
-0.9893020782839046,
0.2018153070727803
],
[
-0.6306709087165926,
-1.4204571454500428,
0.32887051749691504
],
[
-0.5545665750406206,
0.43274036169883884,
0.5128881386274385
],
[
-0.5546639373798157,
0.5943194385388673,
0.233255761540679
],
[
0.4140556879754545,
-1.4210580136705397,
-1.8651923051563926
],
[
0.3752408063957449,
-0.3696044684703001,
0.21648376253525442
],
[
-1.1691223540047238,
0.7284288715320483,
1.4382522789642904
],
[
0.5254342447580808,
-0.18028807754251852,
-0.5013953580384136
],
[
-0.1515736297940163,
-0.1515473680853642,
0.5581880132342278
],
[
-0.2685341071723158,
-0.13921418288694687,
-0.27673070726488275
],
[
-0.40832233329541695,
0.07511784746184651,
0.46685563554788356
],
[
0.6472705644086318,
-0.533550603915539,
-0.47745367311076403
],
[
1.1747099781069077,
-0.0877936321737264,
1.8350976959087348
],
[
-0.010171580721106644,
0.5087113786312617,
-0.5634733895872848
],
[
-0.3422535723909245,
-0.002775773623296449,
-0.1966152928376818
],
[
-0.5249046377153043,
0.35738447447432836,
-1.5994733954634455
],
[
-1.9355672107553306,
-0.05767125370663043,
-0.32457120286036173
],
[
1.0621980290004263,
-0.5396465421509353,
0.5520419597891904
],
[
2.0771762513994507,
0.5982869184862692,
0.6221368874373235
],
[
-0.41076072382795165,
0.22458891332280922,
-0.3310922047145676
],
[
0.32946457742862884,
-1.1776604025691242,
-1.9230846350476396
],
[
-0.3005405448638283,
-0.34002876130615645,
0.48281827269309235
],
[
-0.12503182890327347,
0.33392073849422665,
-0.00900910486786847
],
[
0.17469486694278372,
0.4091463212756208,
0.8430769062780268
],
[
-0.6004804147080004,
-0.022102540817004777,
-0.6217689568446109
],
[
0.18391170897383938,
0.4507170631863342,
-0.30495135815461655
],
[
-0.4126781224425253,
-0.4107476405935512,
0.81122240608152
],
[
-0.7004646634653466,
2.229371715786896,
-0.6695649672662173
],
[
-0.32179098017545027,
-1.2289705566892442,
1.2069884970050007
],
[
-0.5967811519503634,
-1.090249408742257,
-1.6299349284825335
],
[
0.4987989591506512,
1.5203353078978346,
-0.41807631992317784
],
[
-0.5093799324533558,
-0.27988268374224323,
0.7752435196435175
],
[
0.4342738484736876,
-0.011279922242987942,
0.05743320850168927
],
[
0.13081085245247567,
-0.8465735721032966,
0.3917055289879051
],
[
0.24267213650203556,
0.1297142798550499,
0.5903015059606375
],
[
-0.10106109582104296,
-0.01646440421894374,
-0.04515502839898161
],
[
0.0866593690855183,
0.3294261331824536,
-0.17006045769303327
],
[
0.9443035670561964,
-0.8897402182661216,
0.4924901244732773
],
[
0.31566773803531706,
-0.1695499339952757,
-0.2557324262618556
],
[
-0.519890553438633,
0.38935831292538364,
-0.01799205415149032
],
[
0.20906516862278743,
-0.42487380306508427,
-0.026947438301069482
],
[
-0.3879846358995173,
0.7107803420811454,
-0.28015447650813186
],
[
-0.2796324913745808,
-0.23983155624178348,
-0.23696691567400865
],
[
0.09293859505375902,
1.3678365181903755,
0.5768299705238311
],
[
0.4740038816190599,
-0.01528446681929373,
-0.32492338078170485
],
[
0.164850195649958,
0.2682438460387325,
0.19102158971185995
],
[
-0.9683814368074821,
-0.47085504261450795,
-1.4391712537296895
],
[
0.9590530607473898,
0.9115144673164354,
0.4309959186538361
],
[
-0.2116382092567865,
-0.017188390355508055,
-0.0963216778326245
],
[
0.6915148032271304,
0.14289353235229124,
1.1903903461026086
],
[
-0.3287673945072985,
-0.03207927985076114,
-0.5348476890531625
],
[
-0.43903206680871026,
-1.045386622465761,
-0.9404208342494288
],
[
-0.2637527128998162,
-0.7582051402168845,
-0.5981718578616038
],
[
1.0635559615183388,
1.1398812652545218,
0.9013542473489938
],
[
-0.16654562282531502,
0.06972145409608735,
-0.12161993743002399
],
[
-1.036956118741206,
0.09446559735531823,
-0.09392628401114687
],
[
0.2389807296715438,
0.07524976554015404,
-0.19526021479416314
],
[
0.4243050606069276,
-0.6400403821329975,
0.49136095535653296
],
[
0.09483635793217743,
0.2853770952416008,
0.6702408953739238
],
[
0.054920109108824645,
-0.13091737142306803,
0.17800890899302815
],
[
0.1950683962918002,
-0.7024011699151866,
0.14126423972952787
],
[
0.15188672672275128,
-0.4587995332836377,
1.397204790237717
],
[
0.1506585761893433,
-1.3366826485978085,
-1.3685758869234594
],
[
0.044614915040061154,
0.47447509574856667,
-0.8528704174439882
],
[
-0.08838976833419383,
-0.839500788647843,
0.44999286480095885
],
[
0.09446837835896991,
-0.3427000676973668,
0.07425293355706199
],
[
0.4046243467517845,
1.4727792311513592,
1.0408965995513946
],
[
0.10402210007014588,
-0.52173716979588,
-0.4158940075811026
],
[
-0.46878368469894705,
0.3619436905010776,
0.6717899225713312
],
[
0.011050854074296216,
0.0664892775006972,
-0.3918261733889828
],
[
0.6735743881228986,
-0.08697217485242281,
0.4965733153974707
],
[
-0.08382978766749727,
0.038824073585908565,
-0.08127647800950442
],
[
0.15196495129415552,
0.9090743679088583,
-0.4219833416131109
],
[
0.1288094060298886,
0.12546031843558336,
0.34846924344596675
],
[
-0.6232608210833969,
0.5483594456396513,
0.367159201620517
],
[
-0.46509372279305317,
0.12639604453021908,
0.4223800890636234
],
[
-0.802622745496883,
-1.1591640887809394,
1.392334945354945
],
[
0.16269153544461518,
-0.5736772266853847,
0.1077968580971689
],
[
1.2202182102964856,
1.017487686350716,
-2.0669931956368575
],
[
-0.2827644919734609,
-0.5353429117885585,
0.06958407197146613
],
[
0.0398050358886712,
-0.0060415399535950765,
0.1220305708508247
],
[
-0.3981592370844727,
-0.10935413034454161,
-1.5240537954996978
],
[
0.24497572999162137,
0.20375010464757787,
-0.2764753909932319
],
[
0.49602112834657125,
-0.5931723779358118,
0.992425512738464
],
[
0.2253345515592331,
-0.21923609899176807,
-0.1709968695145968
]
] |
[] | null | null | null | null | null | null | 5.089438
| 1.105163
| null |
CO_1215785989611489467499584
|
12157859896114894674995844787281348880560679629532510084804607913315251678645956387168178926616261088363080645029722529977491065812327398441361863597574080
|
8045630043484473603401872946351649965177225074033596138460214792725673439370044514458821436128846170057693757642961377671259095747651551834973405400850481
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.7051213025,
-15.1357026187,
-18.5599881387
],
[
12.9308853566,
-14.8914030352,
-16.6614102731
],
[
13.6638068733,
-14.9596545768,
-18.8943018107
],
[
12.4101173216,
-16.0841466395,
-18.7712909598
],
[
11.78012659,
-14.0269834811,
-19.0583861243
],
[
11.5976196928,
-14.1794932077,
-20.1146694642
],
[
10.4063995759,
-14.0533247986,
-18.4486984187
],
[
10.4417258915,
-14.0550367891,
-17.3547598966
],
[
9.7952256416,
-13.2220289442,
-18.7993986453
],
[
9.6885928978,
-15.3636760101,
-18.9110834675
],
[
8.6095990777,
-15.8897866244,
-18.101035809
],
[
8.3273800719,
-15.5257820635,
-17.0992181738
],
[
7.8456759795,
-16.967116528,
-18.5676640593
],
[
7.1709794246,
-17.4898647339,
-17.9005072692
],
[
8.0620760455,
-17.4815890283,
-19.8690745622
],
[
7.2735490166,
-18.4039215618,
-20.4737591301
],
[
6.5370793524,
-18.6182589862,
-19.875345305
],
[
9.8816115138,
-15.9475719995,
-20.1328297257
],
[
10.7116233715,
-15.6213123229,
-20.8054499461
],
[
9.1035806542,
-16.9725721236,
-20.6522794956
],
[
9.2956344991,
-17.3531163131,
-21.613078524
],
[
12.6476556845,
-12.7758333495,
-19.0373482263
],
[
13.5886950482,
-12.6405065242,
-19.798947636
],
[
12.3170060683,
-11.7793052481,
-18.1345002696
],
[
11.7856316752,
-12.0761759565,
-17.3154120272
],
[
13.1912396823,
-10.6134874666,
-18.0004241478
],
[
14.0170902168,
-10.7544312654,
-18.672764437
],
[
12.3944195907,
-9.2487372004,
-18.2422746531
],
[
12.0232068624,
-8.8888308832,
-17.2530074872
],
[
13.0821702065,
-8.4540458198,
-18.6637560423
],
[
11.2657896905,
-9.4818838427,
-19.2652137485
],
[
10.0022954813,
-9.252186372,
-18.8437213703
],
[
9.799039484,
-9.1310790175,
-17.7137241418
],
[
8.8332644655,
-9.2921528053,
-19.5840838487
],
[
7.8056804034,
-9.2089149416,
-19.2319100651
],
[
9.0708849145,
-9.5572725493,
-20.9425467266
],
[
7.9068214427,
-9.6019885538,
-21.7229263362
],
[
8.1516389761,
-9.553118539,
-22.6694150524
],
[
11.4322602807,
-9.7998531078,
-20.6469459781
],
[
12.3491409877,
-10.1956617099,
-21.0836662971
],
[
10.3042692575,
-9.8379448212,
-21.5094791527
],
[
10.3650390553,
-10.2147679784,
-22.5199693909
],
[
13.6916163246,
-10.6593375189,
-16.4738384071
],
[
13.1676964517,
-9.9958398858,
-15.60095491
],
[
14.5534502818,
-11.674721899,
-16.2740421834
],
[
14.9538416732,
-12.1197381092,
-17.1024966418
],
[
15.2685966053,
-12.0549272072,
-15.0580525328
],
[
14.8725787558,
-11.3782029734,
-14.2883414668
],
[
15.0595971638,
-13.5605871341,
-14.5113750585
],
[
16.0263397088,
-13.9011836903,
-14.0751875621
],
[
14.3847676127,
-13.4091212134,
-13.6295982552
],
[
14.5278331509,
-14.5861926694,
-15.5270486921
],
[
15.2353217101,
-15.381734841,
-16.1977169852
],
[
13.2196730718,
-14.393058979,
-15.785381146
],
[
16.8142671144,
-11.7742023187,
-15.3419167602
],
[
17.3996990342,
-12.1238512576,
-16.3603160585
],
[
17.4350597857,
-11.2102168216,
-14.2225422002
],
[
16.7934459737,
-10.5175726397,
-13.0492125032
],
[
15.9068230956,
-9.9454463372,
-13.3322582874
],
[
16.4480183624,
-11.2893323428,
-12.3086881849
],
[
18.877990992,
-11.1447705442,
-14.1385176761
],
[
19.3115294034,
-10.430800378,
-14.8439617177
],
[
19.1299106804,
-10.6414776347,
-12.6659585612
],
[
20.1500987809,
-10.2850656897,
-12.5296352101
],
[
18.9602386686,
-11.5636147763,
-12.0560569258
],
[
17.9533252891,
-9.672890979,
-12.4408613428
],
[
18.1786399804,
-8.7065506991,
-12.9543157604
],
[
17.9166852054,
-9.4213251977,
-11.3471419449
],
[
19.4548107517,
-12.5503185868,
-14.2863826976
],
[
18.8064189574,
-13.5034043188,
-13.9148467808
],
[
20.7599887165,
-12.5106176387,
-14.6436094249
],
[
21.0298696599,
-11.6657399599,
-15.1749044003
],
[
21.8014894403,
-13.5378097909,
-14.8306651957
],
[
21.3831421442,
-14.5579125881,
-15.0029228079
],
[
22.7519406981,
-13.1353587368,
-16.013699615
],
[
23.7050857111,
-13.6217255218,
-15.8382410033
],
[
22.3749591904,
-13.4193692789,
-17.0147558347
],
[
23.1463681506,
-11.6322509123,
-16.1108028
],
[
22.3443105278,
-10.9778924801,
-16.5060567997
],
[
23.1648802749,
-11.2932744915,
-15.0761215663
],
[
24.4718303934,
-11.2260176032,
-16.714188973
],
[
25.2516190312,
-12.1249533859,
-17.0774705333
],
[
24.662965705,
-9.96554393,
-16.7785799794
],
[
22.7556173126,
-13.7343921034,
-13.5974621704
],
[
23.5852235492,
-14.644315587,
-13.5922318183
],
[
22.5745458982,
-12.8288358874,
-12.5561021813
],
[
21.8782435028,
-12.0948179764,
-12.7051068933
],
[
23.5840210221,
-12.6779107104,
-11.5381170039
],
[
24.5934304656,
-12.5557827491,
-11.8901972343
],
[
23.1888659548,
-11.3768043485,
-10.7862681188
],
[
23.6587852802,
-11.387808242,
-9.7837067537
],
[
21.7433063001,
-11.4409827277,
-10.6870405028
],
[
21.4003079358,
-10.7513456782,
-10.0738177383
],
[
23.5604871557,
-10.0987649402,
-11.4859742941
],
[
22.9813190287,
-9.3426246521,
-10.9505806427
],
[
24.6349252284,
-9.8987662873,
-11.3223123342
],
[
23.3872336915,
-10.1858317403,
-12.5197500446
],
[
23.5977241989,
-13.7162596817,
-10.4094024382
],
[
24.5937889614,
-13.8311471469,
-9.730798793
],
[
22.3830463856,
-14.3105491078,
-10.0788685129
],
[
21.5916853451,
-14.1814027038,
-10.6737125079
],
[
22.2801648935,
-15.1041869895,
-8.8436577997
],
[
21.2416948042,
-15.049844582,
-8.5540609485
],
[
22.9579467632,
-14.7558891045,
-8.067462539
],
[
22.7311026054,
-16.6009951481,
-9.1134508601
],
[
22.700324921,
-17.4034495937,
-8.1902176036
],
[
23.2651977554,
-16.8308601971,
-10.3417787668
],
[
23.2711564278,
-16.0697201662,
-11.0397264392
],
[
23.8524513449,
-18.0521885631,
-10.9220115336
],
[
23.5527625695,
-18.9272174143,
-10.4252325192
],
[
23.2205172505,
-18.0517432745,
-12.2975654566
],
[
23.4508741787,
-17.1326406016,
-12.7754423283
],
[
21.8139649789,
-18.0838813861,
-12.0776608847
],
[
21.3349564117,
-18.0542028956,
-12.9218444924
],
[
23.626379723,
-19.112088292,
-13.3221736042
],
[
23.0906522931,
-18.9757580785,
-14.2889656239
],
[
24.7066656722,
-19.0776248258,
-13.4989223458
],
[
23.383579716,
-20.1212400207,
-12.9358877213
],
[
25.3581600635,
-17.9639057547,
-10.9604789408
],
[
25.9920909439,
-18.9336302033,
-11.3648537092
],
[
25.9203733213,
-16.8532361261,
-10.4463177072
],
[
25.2988222145,
-16.0811414077,
-10.1836856583
],
[
27.2674658674,
-16.6883508635,
-9.9146989038
],
[
27.9734538488,
-17.4058305077,
-10.3336515216
],
[
27.6708012922,
-15.2382088304,
-10.19383352
],
[
27.2669203168,
-14.6808825798,
-9.3219008014
],
[
28.7601723101,
-15.2051356886,
-10.1284228505
],
[
27.2146164926,
-14.4806943673,
-11.4340812645
],
[
26.6649221856,
-15.0143553272,
-12.6000361083
],
[
26.5522843668,
-16.0587599982,
-12.8524604086
],
[
26.4166744478,
-14.0150660089,
-13.5375926622
],
[
25.9457599066,
-14.1551318699,
-14.4052735315
],
[
26.7149873481,
-12.767987866,
-12.9884262695
],
[
27.18833611,
-13.0340385028,
-11.6704536959
],
[
27.432151019,
-11.9069037185,
-10.9193043935
],
[
27.7903054099,
-12.0081454393,
-9.8910090865
],
[
27.3459575035,
-10.6342950475,
-11.486399219
],
[
27.4730257483,
-9.7872269194,
-10.8140485863
],
[
26.517075065,
-11.5012929652,
-13.6120262082
],
[
26.1887921568,
-11.4866256426,
-14.671095496
],
[
26.851136398,
-10.4057381277,
-12.8111373134
],
[
26.6994506579,
-9.3697824954,
-13.1715049286
],
[
27.1497131731,
-16.8851431944,
-8.3664914256
],
[
27.4797817451,
-16.0073858493,
-7.536664305
],
[
26.2070603267,
-20.1102218404,
-6.7473563863
],
[
26.4721173271,
-20.5420961054,
-7.9017702333
],
[
25.9385230756,
-20.6755595315,
-5.6744233836
],
[
26.5057333205,
-18.0482864172,
-8.0599529904
],
[
26.4276534782,
-18.8129155263,
-8.7162226713
],
[
26.1646953595,
-18.5316128759,
-6.7086398374
],
[
26.8860715218,
-18.1753241408,
-5.9550014613
],
[
24.7206789718,
-18.1129371851,
-6.2311016975
],
[
24.0317585012,
-18.4121388511,
-7.0177244246
],
[
24.5169128067,
-18.7982854845,
-5.3645287443
],
[
24.5027984448,
-16.6028616998,
-5.9364346986
],
[
24.92359341,
-15.6315458636,
-6.9049404967
],
[
25.3197009478,
-15.9691744744,
-7.8590339894
],
[
24.7720344758,
-14.2431901336,
-6.7087532765
],
[
25.0365356994,
-13.4496739507,
-7.4144147255
],
[
24.0710461133,
-13.8417002664,
-5.5303257699
],
[
24.0229629309,
-12.4403828297,
-5.4255250405
],
[
23.3197924904,
-12.2117045455,
-4.8015481151
],
[
23.8610451871,
-16.1157300702,
-4.7605251227
],
[
23.4591294215,
-16.8229921504,
-4.0227841472
],
[
23.5159022814,
-14.740389639,
-4.6538446063
],
[
22.9365700619,
-14.3616967621,
-3.7997303944
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_8092",
"chig_aimd_train_dir73_file7379_ix134_1467934"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879381820784368818362633
|
4879381820784368818362633462199951776549794560203315731712306458158360268815844345710250504660410780449785592596592794148106441560008743539581449809466650
| 2025-04-16T21:51:46
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.335273
|
[
[
0.540323332859579,
-0.3576156596888527,
0.6157404593083372
],
[
-0.6637677066461015,
-0.4583886821717487,
-0.2175197489816969
],
[
0.09943840740166766,
0.4852807643502288,
-0.6865884212476158
],
[
0.9714802612845213,
0.3286629463231826,
1.2085442399724788
],
[
0.8092700190667963,
1.8739278104223407,
-0.046052838148330985
],
[
0.7257055342496208,
-1.0646896368406087,
0.09624798939927051
],
[
-0.13317034629237134,
-0.3282559320167231,
-0.9861583985581428
],
[
-0.10702460440407457,
-0.4835706511898345,
-0.6240009707832596
],
[
0.07762961077565733,
-0.008788243653201694,
-0.09963592668940274
],
[
0.1745635447938301,
0.6236565617126263,
1.176165920595003
],
[
-0.3460710060346496,
-1.531055034779016,
0.305057267590162
],
[
0.12881604016580134,
0.6561916649329589,
-0.4038710185776701
],
[
-0.061612749501517766,
0.8932722915468861,
-0.22166268794618404
],
[
-0.09191510407577891,
-0.49817067001645726,
0.3744790753456262
],
[
-0.11250586191942791,
0.7046922897054189,
-0.44524596912366093
],
[
0.75744729495269,
-0.1082879909612455,
-0.3955322444354031
],
[
-0.7864329150474795,
0.005718709512079188,
0.30100957664017597
],
[
-0.8146792589278975,
1.457550920469404,
0.77371629965087
],
[
-0.1126890870660844,
0.01304527451701178,
-0.38881761180052504
],
[
1.0656761693140906,
-2.268596025323005,
-0.676239547462006
],
[
-0.6095436675129188,
0.2274844170446129,
0.5157793429502503
],
[
-3.4953908276142056,
1.5660461996059674,
1.0298386623533162
],
[
2.4846396572950082,
-0.639695235633803,
0.24191472934115613
],
[
0.15054083524315445,
-1.5106152783586935,
-1.4513280710507286
],
[
0.3438312994371718,
0.40648197011467835,
0.45223602724446177
],
[
-1.2042400925937675,
0.7780463441056608,
-0.5387730648229689
],
[
0.6413950111886468,
-0.3758744126347679,
-0.3014503983726321
],
[
2.1631492813009694,
-0.9109697579544154,
0.3234920292231599
],
[
-0.6112424253619252,
0.06413010475515661,
-0.1891190947734119
],
[
-0.005909779701326488,
-0.16873540469285395,
0.07878091907607111
],
[
-0.4558658900831822,
0.3413725221342276,
0.8615349336460756
],
[
-0.6986601921027742,
-0.3347488517205518,
-0.9787677534602615
],
[
-0.3685643431720433,
-0.053088499830970075,
-0.001681739848186764
],
[
-0.19583062531028314,
-0.6343256944637727,
1.244426626672223
],
[
-0.26282198825793174,
0.19141859839167827,
-0.1947165313013963
],
[
2.117312006310446,
1.0433662614087487,
0.28473874877913236
],
[
-0.30305359255505954,
-0.34720225410128613,
-1.0115021066124803
],
[
0.18952546961229982,
-0.03720107767787121,
-0.19393546656150729
],
[
-0.635542824385841,
0.6894934625602209,
0.7724546410167116
],
[
0.14477452213236425,
-0.2746350359759091,
-0.025330102361325192
],
[
0.1733899476471238,
-0.12004319271481224,
-0.9591710629228845
],
[
-0.08014783951478756,
-0.11080237201039188,
0.3241516794797468
],
[
-1.417333384458851,
0.27774283204692046,
-0.3859529059254238
],
[
-0.0923841168041563,
1.0207247337842045,
0.5133811164234876
],
[
2.1729364821465116,
-1.16215449765378,
0.8518599117394189
],
[
-0.5199330902772663,
0.4880278217978538,
0.09745604704523811
],
[
-0.38066475673213096,
0.16844924703628308,
0.4008990671879695
],
[
-0.23666789519526407,
0.08983470925891936,
0.27243614373632924
],
[
-0.01581030780624441,
-0.4636089743317126,
-0.15696198219520527
],
[
0.22509069672337573,
-0.4432159289766395,
0.7998615218016938
],
[
0.2822935826114776,
0.3008795089361181,
-0.3963887690698763
],
[
-1.8980691833851913,
1.641233422496483,
-0.6933289890545136
],
[
-0.05336339469486544,
0.39211436101495106,
-0.23423249791519204
],
[
1.4031848487857286,
-1.4283410105253087,
-0.09224011414931535
],
[
1.6422043519612184,
-1.7021323248238691,
-2.2573836009230503
],
[
-1.3789418222481065,
0.754886820536757,
2.311350067960681
],
[
-0.8006193806715812,
-0.8743567673090256,
-0.3877804579856221
],
[
-0.9168266659326965,
-0.8744896187378738,
0.5082312745419408
],
[
0.35864266093563,
0.23021071220470124,
0.4278579914150799
],
[
0.16035419711522053,
-0.07464284550740515,
-0.34882957934083997
],
[
3.3357169069861787,
1.745003403632836,
-0.8362735590824322
],
[
-1.198377315119521,
-0.08438972996341369,
0.4146706081556945
],
[
-0.20670712787090545,
-0.16003775590714317,
-0.10048695462389902
],
[
-0.09231170730594546,
-0.4304626598430552,
0.3295501082571806
],
[
-0.50464463698992,
0.3880183807393262,
-0.4832577392985245
],
[
-0.16098905507800063,
1.6132330885936954,
0.5932102670697121
],
[
0.06220358760512625,
0.1444395608549587,
-0.3157965540156178
],
[
0.1046914892817909,
-0.7636114929499286,
-0.5048898660007716
],
[
-1.7284765928211838,
-2.041797465820859,
1.797299785458914
],
[
0.9488008064301366,
0.8242384718967731,
-0.9661606176330437
],
[
-0.958978022629289,
-1.042425811417499,
1.4374333604653031
],
[
1.1448630577793977,
0.9041888411043205,
-1.268458862929146
],
[
0.551294209949211,
0.7049383486635442,
-0.38244403035124486
],
[
0.7989222718325679,
0.46931650268527436,
-0.25786434855929086
],
[
-2.5368850368202605,
0.04537756311388888,
1.074719552364934
],
[
0.4834719337236153,
-0.6194383125161783,
-0.5172490543996738
],
[
-0.0038999630563983376,
0.2088287316107603,
-0.742563845050376
],
[
1.228606256095427,
-1.213456613530468,
0.4868526028525404
],
[
0.05152547781773042,
0.4810997729835253,
-0.6677274367907637
],
[
0.08669088803395034,
0.4422649264098897,
-0.3101536499827253
],
[
-2.048823494672846,
-1.6156590271959854,
-1.9741355490142436
],
[
1.7703454898885664,
2.1307433151552924,
0.8440437023332251
],
[
0.649723654531897,
-0.16975954058068282,
1.0501896361844572
],
[
0.28597193069781623,
-0.7305044961929377,
0.34234174000278206
],
[
0.6545975593534636,
-0.09249894341090192,
-0.9711469245268615
],
[
-0.5968789578351508,
1.5092850796854167,
0.9700666433862483
],
[
-0.9349867912099664,
-0.05076773867794148,
0.4416003291233235
],
[
0.6476441359216674,
-0.11393056845750571,
-0.7591243816538666
],
[
0.021573646712542163,
0.029054043124947703,
0.19069585853659388
],
[
-0.23973599801748172,
-0.236047554506928,
-0.17811108230527245
],
[
-0.011799515495707426,
-0.7513727557512633,
-0.1747298362949636
],
[
-0.14334334200555127,
0.404859864018964,
0.10050678628203358
],
[
-0.30999783214407256,
-0.23067801877917488,
-0.060515687099143574
],
[
1.0916327839061022,
1.015886598329567,
1.8091262728804485
],
[
-0.25021216394577495,
-0.09770732786834152,
-0.4522368463071811
],
[
0.21782529747194876,
-0.6131117441785323,
-0.09903839730597087
],
[
-0.35961500539243874,
-0.4250951051042046,
-0.650674504714885
],
[
-0.6659038902465881,
0.16010685922195203,
-0.0076154165887198505
],
[
-0.19746188259511752,
-0.6413447163838579,
-0.3871972635603479
],
[
0.07669395543062528,
-0.0844222339640198,
0.36517458816132464
],
[
0.483960252930377,
0.2673162670330725,
-0.3866808703666249
],
[
-0.7064620801565032,
0.39748824512219083,
0.5610809781337155
],
[
-0.14367152492669813,
-0.09816586421309953,
0.1812664003408368
],
[
0.3318485016508972,
-0.48684777011038244,
-0.8517944220966741
],
[
-0.5605298768171184,
1.5004258088724143,
-1.1604621426439052
],
[
0.7399669998958828,
-0.8155792646360991,
0.5650932643493451
],
[
-0.3338113977029035,
0.9391442338432044,
-0.8050836969895705
],
[
1.1695924306982948,
-0.6944055748889044,
0.5033243514245722
],
[
-1.624734625806743,
-1.3436911805285812,
0.28575959208925233
],
[
0.6284596570654805,
0.17294349587889918,
0.41163624473100846
],
[
-1.8382327387405721,
-1.5056740525681025,
0.8625953096578117
],
[
0.3465299342233663,
0.5022025184974999,
-0.279088862304586
],
[
0.3126758978435713,
0.42623750439683405,
-0.2593104731793085
],
[
-0.13678709324302804,
0.0724941092945454,
-0.09796757756427858
],
[
0.839142278636972,
1.047722151237985,
-0.026852203892261405
],
[
-0.18716483289419109,
-0.3936823164524769,
0.4243103613849251
],
[
0.45998474697103786,
0.32187401299876506,
0.21268200809215662
],
[
0.47015216162894413,
-0.35781317625544923,
-0.7739019738222687
],
[
0.6955852129633082,
-0.5402480743292514,
0.2876794016326276
],
[
0.30669464199457463,
-0.06324471428238876,
0.5232229686167211
],
[
-0.7026272040143365,
0.46988908194886053,
-2.438921745049281
],
[
0.4720804992206995,
0.21881594974927465,
0.4752114276909702
],
[
-1.2460882790752468,
1.277409196645479,
2.615252865287373
],
[
0.10607754476715969,
-0.25735695417092613,
-0.5287416499512738
],
[
0.5393113250865011,
-0.7009654754194321,
-0.21944638041954856
],
[
-0.39078557733374775,
-0.37894242565941166,
0.25162046201808
],
[
0.21643780250425926,
0.48396025837265416,
0.3594075430642504
],
[
-1.1203688266105534,
-0.2800503657452026,
-1.3001851457958447
],
[
0.5095404850731768,
-0.717130197922951,
-1.0106382729997208
],
[
-0.20886655815847277,
-0.24521721199461743,
-0.00407638535654872
],
[
-0.9570380657757012,
-1.2868333540632386,
1.1671819753746524
],
[
0.1509722663262936,
0.6653474636617461,
-0.8687880904949302
],
[
1.1624246876690318,
-0.2506563000250488,
-0.9811405346199528
],
[
0.718690958670012,
1.1387139131209079,
1.0737815568407039
],
[
-0.6222185787393073,
0.15460978100676412,
-0.3439685482260015
],
[
0.2599631437153801,
0.08192277019669197,
0.23963865200511816
],
[
0.7885521269065028,
0.6886573002059099,
-0.5359350832500822
],
[
-0.01551147236492481,
0.3330218566162679,
0.13989170830301317
],
[
-0.7559207280333072,
0.4854005434292309,
1.6953162699110012
],
[
-0.10184599464522281,
-0.22566629645081057,
0.02330796440080521
],
[
-0.007823273482005582,
0.0469884499551454,
-0.005049554318353974
],
[
-0.09625182620469996,
-0.4724265790704346,
-0.015117141285491293
],
[
1.374285703754586,
0.04567648835278237,
0.594323498477662
],
[
-0.7212518956795074,
-0.03768220763644525,
-0.06801656280067105
],
[
-2.275097527497986,
-1.1230126658287105,
-0.6211702791406887
],
[
0.9877075373222328,
1.4618094642862771,
-0.21750483169987833
],
[
0.2074726004866025,
-0.6620425265412654,
-0.055761014407719856
],
[
0.16066681512356148,
0.4208181255733001,
-1.9473795237658855
],
[
-0.38490866082332287,
-0.7779022652589389,
0.7630537656608346
],
[
1.0089986373291295,
1.2447761269931816,
0.6285770796384528
],
[
0.11482588564389526,
-0.5231841624591118,
0.13251157496355304
],
[
-0.4137948750038267,
-0.689919707153184,
-0.09261813744510446
],
[
0.16390070603627116,
-0.10782841786267996,
0.19301410263641522
],
[
-0.011310164977415422,
0.5045762085174845,
0.43430596335147353
],
[
-0.18387958049036043,
1.053565589580184,
0.0834802846254003
],
[
1.1131243311458703,
-0.32198500280008124,
0.34003244572782415
],
[
0.2330280430567341,
0.3435610359511777,
0.17856318043609712
],
[
-0.7021464278037809,
1.5508675578669224,
-0.32055316687886504
],
[
-0.19350646273400152,
-0.06486826258156242,
-0.3888330297718465
],
[
0.803255290491851,
-2.1310606869927717,
-0.02333522204618582
],
[
-0.33830540980646123,
0.38287653084185475,
-0.06602199541647095
],
[
-0.10991856251915204,
0.1505145381597005,
-0.08704968648551323
],
[
-0.34601027838445897,
-0.15204391057298244,
-0.2973041232922184
],
[
-0.20749355325384125,
-0.5041289512922336,
-0.17245074121621554
],
[
-0.6284275204185857,
-0.41504666406827406,
0.5974011089581566
],
[
0.22664537572566035,
0.13852917161858527,
-0.03386892100795033
]
] |
[] | null | null | null | null | null | null | 3.96621
| 1.157845
| null |
CO_2138428785094966665874899
|
2138428785094966665874899754230499551848014178899767239544269993032750635430663617241594244023672491828137933055040901210177144549800882310053552471577601
|
5490507620421813202427197744646203836805720228208434564279186754165618607829805652754533239289793395301571308248154662083891103345538598836077053816161613
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.7172521988,
-14.9500651005,
-16.7784669735
],
[
12.0527506287,
-15.6704466042,
-16.5318654366
],
[
12.2619529889,
-14.0419698666,
-16.71677498
],
[
13.3328463601,
-14.9557621442,
-15.9692766219
],
[
13.5913821193,
-15.3482246174,
-17.9659570501
],
[
13.8905665678,
-16.32556483,
-17.6821351988
],
[
12.8309112399,
-15.3629810217,
-19.2581736054
],
[
11.8411105082,
-15.7579028591,
-19.0013025729
],
[
12.643840889,
-14.3451920408,
-19.62450619
],
[
13.6856288622,
-16.1727712303,
-20.2809808152
],
[
14.7750003817,
-15.4891019959,
-20.857330506
],
[
14.8292996382,
-14.4304003457,
-20.6857300852
],
[
15.8329349638,
-16.2018251881,
-21.4636932669
],
[
16.6161688828,
-15.6162998191,
-21.9691980845
],
[
15.796672975,
-17.5926505892,
-21.4256399144
],
[
16.6918865705,
-18.4772769062,
-21.9326222614
],
[
17.545171823,
-18.0726630309,
-22.2077433599
],
[
13.6687763965,
-17.5856445337,
-20.2677562709
],
[
12.9323991451,
-18.1237807237,
-19.6688186731
],
[
14.6967919297,
-18.2240460178,
-20.8642923889
],
[
14.8203083792,
-19.3106577853,
-20.9707572861
],
[
14.8575022398,
-14.3451130795,
-17.8754819938
],
[
15.9028603283,
-14.708303711,
-17.476455136
],
[
14.2977919287,
-13.0252277496,
-17.864344181
],
[
13.6217166412,
-12.9843402961,
-18.6426448707
],
[
14.945173241,
-11.7218389237,
-17.5955477879
],
[
15.9593729488,
-11.630718873,
-17.9485837402
],
[
14.0490202211,
-10.6227053009,
-18.3239528524
],
[
13.0703036794,
-10.7227234441,
-17.8800633533
],
[
14.4376779593,
-9.6299271366,
-18.0655363326
],
[
14.163880193,
-10.898532913,
-19.8165658811
],
[
15.3618311626,
-10.7292307768,
-20.5428220234
],
[
16.301263799,
-10.3972589209,
-20.088281069
],
[
15.3066223418,
-10.9980081351,
-21.9202354387
],
[
16.2191940989,
-10.9680841391,
-22.510691797
],
[
14.1045291923,
-11.4788182892,
-22.5125080347
],
[
14.2412060968,
-11.6535743738,
-23.8429191411
],
[
13.3694628413,
-11.8926419132,
-24.19790801
],
[
13.0137621459,
-11.3694045915,
-20.4454127659
],
[
12.0876802459,
-11.3439060072,
-19.8648980633
],
[
12.9422760771,
-11.644944441,
-21.7922944995
],
[
12.0329950807,
-11.9081513864,
-22.3315561782
],
[
14.8969333807,
-11.6005069474,
-16.0885151364
],
[
14.0233256817,
-10.9219606382,
-15.562628249
],
[
15.6953583487,
-12.4446743715,
-15.4794003522
],
[
16.388011642,
-12.9553143019,
-16.049753638
],
[
16.2935924245,
-12.1874362933,
-14.1566578942
],
[
15.4870765917,
-11.9791731187,
-13.4663194085
],
[
17.0185701974,
-13.4928203938,
-13.7805516686
],
[
17.7299610129,
-13.6058865781,
-14.6257758209
],
[
17.5278823659,
-13.4455134394,
-12.8072405798
],
[
16.0592798927,
-14.7878092693,
-13.6914781939
],
[
14.81634564,
-14.5244326187,
-13.5784815648
],
[
16.5751120224,
-15.8772656537,
-13.8099039227
],
[
17.2779894205,
-10.9770311146,
-14.3969224296
],
[
17.9759730626,
-11.0579370667,
-15.4516485074
],
[
17.4725778728,
-9.9809139235,
-13.4710946238
],
[
16.3728811634,
-9.512287011,
-12.604078231
],
[
15.415751839,
-9.6631963366,
-13.1502033117
],
[
16.3151030475,
-10.0838927942,
-11.6616359754
],
[
18.3513000696,
-8.922048061,
-13.814963535
],
[
18.3393014635,
-8.5254791085,
-14.8534475188
],
[
18.1794557085,
-7.879262006,
-12.6925445886
],
[
18.4509645275,
-6.8678408942,
-13.0468836159
],
[
18.8417481199,
-8.1888657167,
-11.845642782
],
[
16.6945560313,
-8.0573796108,
-12.3333552264
],
[
16.0752807334,
-7.438644435,
-12.9838512826
],
[
16.4681389899,
-7.663663298,
-11.3119088121
],
[
19.9045287853,
-9.2020366045,
-13.7978023399
],
[
20.6801156511,
-8.4910020613,
-14.3751832451
],
[
20.1880283078,
-10.2280899962,
-12.943076575
],
[
19.4072961834,
-10.7107183438,
-12.4064488185
],
[
21.4979494632,
-10.8118710638,
-12.6854433609
],
[
22.0888744615,
-10.4480994339,
-13.502840156
],
[
22.1279118772,
-10.3999128052,
-11.3174956951
],
[
22.0437972793,
-9.2947286209,
-11.1731076421
],
[
21.4634699875,
-10.8036982907,
-10.5044801588
],
[
23.4707204572,
-10.9754339585,
-11.0102079001
],
[
23.7390515231,
-10.8070533387,
-9.9430350224
],
[
23.3840297268,
-12.0894889072,
-11.0482210349
],
[
24.4497739826,
-10.4052556725,
-12.0628789432
],
[
24.9710450366,
-9.3459466524,
-11.8352594398
],
[
24.3317494022,
-10.9803316072,
-13.2306865232
],
[
21.3656813755,
-12.3208799436,
-12.8749452565
],
[
20.5617882171,
-12.941021017,
-12.1666434289
],
[
22.2156624481,
-12.839988961,
-13.8580336259
],
[
22.9834777806,
-12.204015739,
-14.1604507985
],
[
22.3926211892,
-14.2071822179,
-14.2424830713
],
[
21.6548281317,
-14.848846224,
-13.7543066811
],
[
22.2079178067,
-14.3512702728,
-15.7827308158
],
[
22.2964591188,
-15.4142100239,
-15.942163987
],
[
23.2614730301,
-13.7687482988,
-16.5678034592
],
[
23.9328545699,
-13.3434006207,
-16.0020301984
],
[
20.8344324535,
-13.896375064,
-16.3747364813
],
[
20.0782755714,
-14.6120005105,
-16.056007613
],
[
20.5444316903,
-12.8885398378,
-15.9919267381
],
[
21.0071494046,
-13.777129029,
-17.4309139752
],
[
23.8602354817,
-14.6907747438,
-13.8543176983
],
[
24.2819761571,
-15.8082563304,
-14.0807551721
],
[
24.6318560964,
-13.7334891806,
-13.2682076361
],
[
24.2412880609,
-12.8243001982,
-12.9815016846
],
[
25.9085171865,
-14.1168227058,
-12.6855523796
],
[
26.5174457635,
-13.2138736901,
-12.5536577101
],
[
26.4424955319,
-14.7942002313,
-13.313609887
],
[
25.7893163817,
-14.8915004975,
-11.351779901
],
[
26.7963278324,
-15.3749454413,
-10.8714028067
],
[
24.5610294149,
-14.8878948303,
-10.7785360002
],
[
23.7395311975,
-14.4869108062,
-11.2838597999
],
[
24.3662050289,
-15.6621048414,
-9.6134865212
],
[
25.298868799,
-15.7479833961,
-9.0930875093
],
[
23.3072436784,
-15.0780825644,
-8.6694317624
],
[
23.4100790874,
-14.0120853755,
-8.5283498748
],
[
23.5672575156,
-15.6203984195,
-7.3488852308
],
[
23.1447332212,
-16.4913640927,
-7.283159581
],
[
21.7685664571,
-15.3378656249,
-9.0335061755
],
[
21.5524055111,
-14.7272851709,
-9.9399700874
],
[
21.4524281408,
-16.3809917028,
-9.2301257932
],
[
21.1691831031,
-14.9316842473,
-8.175984099
],
[
23.9559626106,
-17.1270396793,
-10.0602748778
],
[
23.3984612374,
-17.3232411265,
-11.1285056496
],
[
24.4074541688,
-18.1525331153,
-9.1930375191
],
[
24.5149397251,
-17.9434979866,
-8.2189985178
],
[
24.3387726233,
-19.5996851818,
-9.571876103
],
[
23.8204686339,
-19.627030322,
-10.519731372
],
[
25.7431722566,
-20.1786526044,
-9.5115144884
],
[
26.2478402093,
-19.8229110536,
-8.6029371913
],
[
25.6319919089,
-21.2813207474,
-9.5133064764
],
[
26.5707370911,
-19.7555844879,
-10.6696337551
],
[
27.1175768097,
-18.5259278085,
-10.903825247
],
[
27.2934428309,
-17.6519369056,
-10.2813605639
],
[
27.5418037763,
-18.467080063,
-12.2511743661
],
[
27.7248177028,
-17.5606835605,
-12.6081910259
],
[
27.0672148803,
-19.6063631811,
-12.921259989
],
[
26.486332223,
-20.4771122075,
-11.969290931
],
[
26.0504911506,
-21.7679313868,
-12.3339253938
],
[
25.5179887918,
-22.4143496868,
-11.6389081232
],
[
26.1314583501,
-22.1644546903,
-13.6599200649
],
[
25.7881746765,
-23.1501162793,
-13.9879750679
],
[
27.2794531273,
-20.0469096875,
-14.2774416323
],
[
27.7542492119,
-19.3845480776,
-15.001747777
],
[
26.759648459,
-21.291057548,
-14.6057196529
],
[
26.846878108,
-21.5442452862,
-15.6573146303
],
[
23.4766457877,
-20.338032826,
-8.428994013
],
[
23.7157819082,
-21.5228678373,
-8.21859366
],
[
20.3670213231,
-19.7510765444,
-6.9593931113
],
[
19.6509858828,
-20.7855525594,
-6.7533533247
],
[
20.039815552,
-18.6027882374,
-7.3774648345
],
[
22.8021177016,
-19.4926322951,
-7.5680454567
],
[
22.5819190687,
-18.6072068797,
-8.0660886176
],
[
21.8367496174,
-19.8850509503,
-6.5477043675
],
[
22.0811380743,
-20.8801812111,
-6.2205432799
],
[
21.9147445804,
-18.8215878975,
-5.3961729629
],
[
21.390859677,
-17.9485505008,
-5.8123391813
],
[
21.2401960716,
-19.3146325127,
-4.6839936846
],
[
23.2080859166,
-18.4088264199,
-4.738940958
],
[
23.9145282743,
-19.2486611861,
-3.8831806933
],
[
23.5784251854,
-20.2928866246,
-3.81142443
],
[
25.0571987368,
-18.7896925339,
-3.1796446464
],
[
25.5925750413,
-19.3886853313,
-2.4321432471
],
[
25.4440277961,
-17.4067260124,
-3.319322357
],
[
26.5844440698,
-16.9369696373,
-2.6842025914
],
[
26.9975783376,
-17.6871977395,
-2.2275031463
],
[
23.6401090909,
-17.0595713502,
-4.8126316576
],
[
23.0751445407,
-16.2847191181,
-5.3302893171
],
[
24.7895050196,
-16.5703934418,
-4.2042753361
],
[
25.0568621527,
-15.5297326396,
-4.3055815293
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_73612",
"chig_aimd_train_dir57_file5789_ix90_1150490"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879504896476894441428878
|
4879504896476894441428878996306592186127409454100977142727911717079100424830093276520195547422847728271174862667232398186891024612342270530256707498331065
| 2025-04-16T20:57:06
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.783635
|
[
[
-1.0266584023613219,
0.8050035050349568,
0.8031691338014206
],
[
0.18155549954823688,
-1.896597665099736,
-0.45951583764592735
],
[
0.5303602457781911,
-0.54687888501062,
2.7514422794843463
],
[
2.047084635404255,
1.4916496688437162,
-0.30231782660948525
],
[
-2.1414442008727907,
1.403753928665072,
0.5407441134062282
],
[
0.1654207286173151,
-0.7880699846843687,
-0.5343908996793872
],
[
2.0261130106749774,
-0.7617283561914983,
0.008685811832790168
],
[
0.28024828231917365,
0.2531161304086321,
0.326425941816337
],
[
0.21256692569838237,
-0.05540613439574446,
-0.5738066440373166
],
[
-1.137866776414613,
2.7259745528170645,
0.2889356778546304
],
[
0.13080789457481481,
-0.7915743594952992,
-0.018983985363959375
],
[
-0.14602390843142563,
-0.5115096179748598,
0.21181434855852227
],
[
-0.30332302065150263,
1.4952293239540833,
-1.7498704022046299
],
[
0.1214872846442938,
-0.0484787141644331,
-0.2245895419058264
],
[
0.1885953408997693,
-0.09356539844627591,
-0.5230687970669229
],
[
-0.05930509879427571,
-0.29995749193776144,
0.7088366436619792
],
[
-0.002223670927693652,
0.2357162341129725,
0.5040450558679819
],
[
0.24842911882855803,
-0.6492707427806301,
1.989052705660426
],
[
-0.3663438750244847,
0.03356964746331574,
0.1418542397224468
],
[
0.21037800643178042,
-1.073825565815321,
-1.1898154756403192
],
[
0.14102551151879747,
0.05360450118073434,
-0.03298105974133147
],
[
-1.1498270513366753,
-1.5199118143759984,
0.6269185565448221
],
[
0.2656150628804625,
0.3253858410083276,
-0.6062741187999627
],
[
0.6602657999078834,
0.8841737101994924,
0.26307151938891377
],
[
-0.06922975523518143,
-0.1143206382338878,
0.33781649194920704
],
[
-0.46121482951285353,
0.33236806224995347,
1.1782370390503667
],
[
-0.13019928199385522,
0.7828242335516404,
-0.2748759220495512
],
[
0.6505331334010725,
-1.4712964419098125,
-0.2207507663720424
],
[
-0.31488133714262867,
0.42857130524604553,
-0.42001534070508645
],
[
0.23211632828912626,
-0.14817225824260385,
-0.05510687173566428
],
[
0.8311725643599377,
0.5586729718348156,
-0.5810348589297413
],
[
0.15255651594177086,
0.08556711221391601,
0.2562456874250472
],
[
0.3222015809425878,
0.38880153259252326,
-0.28405070344122907
],
[
0.9842728862457126,
-0.7430556092186084,
0.5219473342147006
],
[
-0.5478383639241163,
-0.07569345263155855,
-0.07898487385660095
],
[
0.5870073499912996,
1.8763474822424293,
-0.43867980181093186
],
[
0.022349772585867768,
-0.03593584074645061,
-0.5428661933453385
],
[
-0.3652495963469008,
-0.09961322695118123,
-0.029570134272285855
],
[
-2.076768279252203,
-1.1708933118242686,
1.3843546077528068
],
[
0.07540291122069917,
-0.17613087981175463,
-0.21831282482737707
],
[
0.18526979387551373,
-0.27021554225297917,
-0.22904252468153655
],
[
-0.5573072568605,
0.15868458810292344,
-0.08006156853653591
],
[
0.20722962185737512,
-0.1858990490139114,
0.30376855267487957
],
[
0.6357577535183544,
-0.35275118089140495,
0.22873049716027233
],
[
-1.277091506434783,
-1.0380464299987076,
-1.5490271076097486
],
[
0.17084091289787537,
-0.5572987560235059,
0.03691731734440911
],
[
-0.9771147325088848,
1.346135894987228,
1.3780598849002252
],
[
0.9331481668367946,
0.2242144411128963,
-0.019058873819437036
],
[
1.0762920194502625,
-0.2945008171885425,
-0.06543620230383139
],
[
-1.2411500791907817,
0.3901430131064455,
0.24809374393808492
],
[
0.3479640994392262,
-0.06319828077327677,
0.29089313162943187
],
[
-0.5678787442740365,
0.1725261820628295,
-0.20084277757854663
],
[
-0.45453604243678536,
0.26859131366915484,
1.6281664033608991
],
[
0.7154819825023462,
0.1807654523298212,
-0.93091626174369
],
[
-0.28502157848319243,
-0.3054042508579131,
-1.9414529219857184
],
[
0.04778407550769607,
0.48559606812237044,
-0.11923847855932942
],
[
1.1266593670731029,
-0.2264271785056853,
-0.031035227949501018
],
[
0.27740322306478193,
-1.5719920616051621,
-0.35337710263501465
],
[
0.39528866715568317,
0.8086390659379107,
0.17227030795776518
],
[
0.06674179916300332,
0.5974475315827141,
-0.11356945975926935
],
[
-0.4110108019077928,
-0.37259065141489134,
-0.3697318177568941
],
[
-0.0952044000915728,
-0.015938993171892245,
0.5768190043352633
],
[
0.26107475876700015,
-0.2316332935335305,
-0.3601939058609983
],
[
-0.12500914277074496,
0.13398544431276102,
0.41927730805105634
],
[
-0.33734549551078846,
0.20858215291516188,
0.1906374928347102
],
[
-0.8127310570243443,
0.8633779009564567,
0.1123464902737604
],
[
0.04415299632002031,
-0.3168273403661911,
-0.13229098586274649
],
[
0.056196097258863466,
-0.1671083406826059,
0.22052677040570562
],
[
-0.062467445530850124,
0.22156155955116305,
0.31671189061870547
],
[
-0.10443082869392488,
-0.40923479909727906,
-0.056779585567106765
],
[
0.5617039991435749,
1.1160154102963062,
0.6601394520002951
],
[
0.1984291766186801,
-0.048935381086971236,
-0.1944158237167182
],
[
0.769368701130955,
-0.7655366468095192,
0.06600217736402941
],
[
-0.5223037026894916,
0.5030569260861404,
0.39191204980213706
],
[
-0.07772286419556285,
-0.5212805001522033,
0.18888984700957243
],
[
-0.5019134628283175,
0.09788860740089726,
-0.2640466448493742
],
[
0.23425864261488424,
-0.3491618847869696,
-0.2584288487623664
],
[
1.0849939839617968,
-0.7007473407856449,
-0.32332666018801265
],
[
-0.22995207342281682,
-0.09245173709842686,
0.0527874575462439
],
[
-0.27193086367265856,
0.15020119360735273,
-0.34127119509608866
],
[
-0.061454928904853635,
2.9046427746454926,
1.4053794416263166
],
[
0.6006139600271923,
-0.2993934869819116,
-1.0306225706830447
],
[
-0.7448187437646713,
-1.5295916907939222,
0.02649969671314734
],
[
-1.2884251221846743,
0.0794395352999891,
-0.9214299943373299
],
[
-0.40579784865863977,
-0.07353402234399121,
0.90855037185388
],
[
0.3135710653673377,
0.5577682830470791,
-0.28950500807872526
],
[
0.25001752906495844,
0.9051944841342072,
-0.7484566965484567
],
[
0.36160613325744534,
0.5100808895939277,
-0.06587636552074574
],
[
0.5751399937890948,
-0.2650366875916532,
0.11698212947815913
],
[
0.2937222803864151,
0.5351889035070764,
0.7784564060873549
],
[
-0.45908736716158766,
-0.6888902215068626,
-0.25598730715133
],
[
0.28510558003184966,
-1.2376633428002721,
0.21343661792255275
],
[
-0.26541289860913303,
0.5310854074466316,
0.13231706525511225
],
[
-2.054727595357909,
-1.2642341619130715,
-1.3661201600168886
],
[
0.13805466219023094,
0.9153332071066895,
1.2225559187007302
],
[
0.8207840408637519,
0.08311192409278843,
0.4040620098538979
],
[
0.564329051620821,
0.616226416566792,
-0.21541498908979115
],
[
-2.3808727292761676,
1.5043413776586976,
-1.1000321088245506
],
[
3.0985699961570345,
-2.4755284934027166,
1.0530029642416059
],
[
0.3133224485389261,
-0.07995932447468795,
0.5817957899651109
],
[
0.38605469011484794,
-0.806019191787425,
-0.47351903730629347
],
[
-2.6683293077531958,
1.2537190320011298,
-0.3392383957145243
],
[
0.5763638966251443,
-0.14854934546671372,
0.041808327243230706
],
[
0.3999860816486344,
-0.4576171713494929,
0.6631080917643165
],
[
0.392164764665284,
1.1854274872601283,
-0.4824789058922895
],
[
-0.2866861479467978,
-0.7143180943781733,
0.11925974425750747
],
[
0.5223014468655901,
-0.5954248766058596,
0.23563844492374464
],
[
0.724150890622138,
-0.44005150329017273,
-0.02096601374147944
],
[
-1.6522014124580577,
0.7359311812736192,
-0.0012212905429912408
],
[
-0.46272585600967775,
-0.24175663390949315,
0.2825819362269006
],
[
1.2889753663426118,
1.1985153856922086,
-0.028399037851955165
],
[
0.43194363952743137,
-0.08330814539741015,
-0.23368093944730975
],
[
-0.20972227189364243,
-1.040526772325076,
0.42227019043888675
],
[
-0.1151617394547624,
0.2599897129126943,
0.11375146583583193
],
[
-0.35143809273766047,
-0.2896426133367119,
-0.5145381010190261
],
[
-0.547206142744642,
0.3014601917504623,
0.2578838183059913
],
[
0.4852609462977873,
0.11650739691643941,
0.5738655730148909
],
[
-0.22101147866154186,
-0.14993461726416502,
0.19511267465913903
],
[
0.7056529359873757,
-1.044254536288435,
0.6296890048998735
],
[
0.24627005589470202,
0.2823531782680095,
0.3795113368281617
],
[
0.6215102282651526,
0.5542770077973809,
-0.8614430353531942
],
[
0.0415312636318692,
0.1828330741220809,
-0.10120425492291715
],
[
-1.0043772242373443,
0.7742950667836381,
0.6788494513606522
],
[
0.03126834517243317,
-0.41931612237208143,
-0.32497796682206975
],
[
-1.0598667506466992,
0.7940537194906322,
-0.5945572279567797
],
[
0.0498112965551254,
-0.33180869683542075,
-0.03055109929618709
],
[
0.9231205724436974,
0.09416345028831946,
-0.09274997388925392
],
[
-0.0246676711010866,
-0.12857212274375612,
1.6091355980861461
],
[
0.7549970184867398,
-0.5378247371354654,
-0.9519261837776584
],
[
-0.7553194897379603,
0.042764004726099494,
-0.5689690038299046
],
[
-0.5366304430085489,
0.004564141287619696,
0.8213463695982226
],
[
-0.15277781525975265,
0.09875610910849268,
0.29317235460169433
],
[
0.6872564907070386,
0.37241870810888056,
-0.4262950102189193
],
[
-1.225337809443605,
-0.06648234131839958,
0.20597412932328985
],
[
0.5388701387214723,
-0.0010126690097582245,
0.8600691025402992
],
[
-0.1425103388931575,
0.017395107091719365,
0.4149091186753367
],
[
1.0698914905654024,
-0.2606401031346171,
-1.0846175525320902
],
[
-0.8697811564221967,
0.14260225079173203,
-0.30784870408725407
],
[
0.27309075988650167,
-0.3274138675127833,
-0.535738981675559
],
[
0.25939418084499666,
0.10909569020577517,
-0.5095753537432284
],
[
0.09070207763072327,
0.02457595784563007,
1.9984558123499572
],
[
-0.23236979418652742,
0.07371851826237504,
-0.7458703168930285
],
[
-0.3668031215864179,
-1.1853392216872811,
1.679085151625583
],
[
0.09292903297271006,
0.4692730243326847,
-1.330748446677525
],
[
2.733681035030253,
1.1670311018448405,
-0.7610048272062192
],
[
-0.2377756679991775,
-0.5492421857234204,
2.12901919901565
],
[
-2.500251060753969,
-0.5824267077191947,
-3.788643366007098
],
[
1.057063153381193,
0.49589778729713857,
-0.526725136584245
],
[
-0.09392304585620999,
-0.6933167956324361,
0.255783292505751
],
[
-0.9606217536134769,
1.2264375875423044,
-1.0749676848306744
],
[
-0.2516911163818923,
0.41975767336968306,
0.3740289962996446
],
[
1.6872336637567675,
-0.6114909986521191,
0.12820425473723132
],
[
0.22319199505213952,
0.09482703531132548,
0.6787753465930921
],
[
-0.5334342942882551,
0.09096398450006919,
-0.01636369760040616
],
[
0.09846936912826092,
-1.0796466418404853,
0.3426549076811207
],
[
0.4301612012241229,
0.19101128475997253,
-0.2516771433351688
],
[
-0.21585580265883147,
0.03372667620864655,
0.3980837282093937
],
[
-1.0606078636296272,
0.22270235609315564,
-0.9153506877010715
],
[
0.4313016004798794,
-0.07067340361907079,
0.4655523734256325
],
[
-0.6418632592770769,
-0.29982083091486983,
-0.3923105986464044
],
[
0.36261341441277073,
-0.23427189728101672,
-0.08128017059458795
],
[
-0.2709835945080713,
-0.3692854204114416,
-0.40409610299944787
],
[
-0.3270790150809218,
0.9424668229897991,
-1.2601169213815457
],
[
0.0811615126246901,
0.052925171649774616,
-0.07164588957508684
],
[
0.44561553512067364,
-0.8000402897233194,
0.9554048928092906
],
[
-0.06543664040714639,
0.12974568451566063,
0.3345365648136213
]
] |
[] | null | null | null | null | null | null | 4.576494
| 1.101475
| null |
CO_5927631705250349283593486
|
5927631705250349283593486838862088028154857167558851277924676118262590988384906850872071064312110951955296321947844042378313415777238831169290477996546176
|
9575168046907937763166963754698201887681948121686188291810108623869149809630788583692555633943335756219730323668301406476387169290401936256919864262178115
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.6254023754,
-18.1089388435,
-12.4940645322
],
[
14.465709156,
-17.1775974866,
-11.9835448165
],
[
14.6889206617,
-19.3436294289,
-9.6497986567
],
[
13.6931209927,
-18.6727075753,
-12.4476847635
],
[
14.8733078689,
-17.6344038232,
-13.8738792205
],
[
15.3765772283,
-18.37213699,
-14.4572183961
],
[
13.4215355549,
-17.283999799,
-14.535205035
],
[
12.7923863615,
-18.193943541,
-14.4790747481
],
[
12.9485179118,
-16.4966447852,
-13.9195029897
],
[
13.6201021166,
-17.0120340427,
-16.0031978267
],
[
13.9455862322,
-18.0053080316,
-16.8729068448
],
[
14.1848515932,
-18.9883783917,
-16.5056615296
],
[
14.0187886493,
-17.783064484,
-18.227900298
],
[
14.2370603074,
-18.607330549,
-18.8935083789
],
[
13.7465341976,
-16.4864688076,
-18.7442410235
],
[
13.7631542366,
-16.1279368919,
-20.0944114654
],
[
13.896975389,
-16.9057957198,
-20.6704391869
],
[
13.4470364123,
-15.6921115937,
-16.5444176843
],
[
13.3925081365,
-14.8671679946,
-15.8410488111
],
[
13.486426591,
-15.4055302922,
-17.8712920051
],
[
13.3064188378,
-14.4158737843,
-18.2702592182
],
[
15.8837932142,
-16.3933943624,
-13.8429707249
],
[
16.2791346865,
-16.0126232162,
-12.7385359741
],
[
16.3026407126,
-15.9624244854,
-15.049530877
],
[
15.899569544,
-16.3081726617,
-15.9142474567
],
[
17.598064048,
-15.2348876723,
-15.1461703735
],
[
18.2606729549,
-15.8406519608,
-14.5048212067
],
[
18.0848920939,
-15.2340517099,
-16.5826411913
],
[
17.7179889693,
-16.1976230073,
-16.9843826537
],
[
17.6849637706,
-14.3825574745,
-17.1457633683
],
[
19.5972029985,
-15.4475319094,
-16.6327469598
],
[
20.5089158698,
-14.6481518114,
-17.3245028563
],
[
20.0927928917,
-13.7932444513,
-17.8366361037
],
[
21.8876302259,
-14.9133133962,
-17.2798338957
],
[
22.6532973139,
-14.2601906963,
-17.7203713616
],
[
22.3734843667,
-16.0458511812,
-16.5464181323
],
[
23.6892785967,
-16.4033765295,
-16.3135389993
],
[
24.2908717595,
-15.6402520925,
-16.2484118277
],
[
20.1652173943,
-16.5313747927,
-15.9851799024
],
[
19.4813992587,
-17.1342035984,
-15.3823991503
],
[
21.4904040866,
-16.8462743512,
-15.8854872138
],
[
21.927282139,
-17.6528163853,
-15.300140637
],
[
17.5105329282,
-13.7404257133,
-14.6838230499
],
[
16.5833802357,
-13.0235126482,
-15.0704214375
],
[
18.5868947821,
-13.3217303625,
-13.9269867659
],
[
19.3237255029,
-13.9689986999,
-13.7004590452
],
[
18.8823275814,
-11.9357723936,
-13.7401605418
],
[
18.0366168609,
-11.4256238826,
-14.2452158547
],
[
18.829913551,
-11.6730457412,
-12.2329509544
],
[
17.8724155091,
-11.9044004869,
-11.8425002262
],
[
19.4515331949,
-12.4773216549,
-11.8340631512
],
[
19.457222924,
-10.3955273076,
-11.6695392217
],
[
19.1948674941,
-10.0729156299,
-10.5254790302
],
[
20.258402182,
-9.788911436,
-12.4271264953
],
[
20.3189474238,
-11.6641946889,
-14.1719923289
],
[
21.2164447596,
-12.4016429662,
-13.7307037231
],
[
20.4625135669,
-10.8185595189,
-15.2372324843
],
[
19.3736443335,
-10.0007538594,
-15.8609325357
],
[
18.6666730967,
-10.7434719629,
-16.3291974401
],
[
18.8367028577,
-9.484879033,
-15.0687928032
],
[
21.7727049507,
-10.5461939626,
-15.9144194144
],
[
22.3791333239,
-11.4510709264,
-16.0494151215
],
[
21.3405939208,
-10.0566324421,
-17.2991479222
],
[
21.0708747101,
-10.8923278067,
-17.9740070429
],
[
22.192321603,
-9.5456210185,
-17.7719985056
],
[
20.1485759895,
-9.1891256972,
-16.9307821015
],
[
19.4889390741,
-8.8859086345,
-17.7508881943
],
[
20.5059616717,
-8.2403758706,
-16.5114197732
],
[
22.598820112,
-9.4292836425,
-15.2463263628
],
[
23.5872908188,
-8.9556518195,
-15.8132798822
],
[
22.0866101854,
-9.0270568164,
-14.0738941852
],
[
21.2444156484,
-9.4291703518,
-13.6380014278
],
[
22.8653545405,
-8.1004270426,
-13.1759698012
],
[
23.6154199222,
-7.6621237026,
-13.8593538651
],
[
21.974277485,
-7.1202025089,
-12.331049722
],
[
20.9692052674,
-7.2132460912,
-12.716561947
],
[
21.8486340139,
-7.4269179479,
-11.2798425723
],
[
22.3980773749,
-5.6638773527,
-12.2725041508
],
[
23.442399015,
-5.6042203575,
-11.9076297101
],
[
22.4737050245,
-5.2130806597,
-13.2585623022
],
[
21.5961356396,
-4.7573238849,
-11.3496930057
],
[
20.7673530149,
-5.2133775712,
-10.5136984489
],
[
21.9807482804,
-3.5315980451,
-11.469263353
],
[
23.790238862,
-9.1119512241,
-12.3775821046
],
[
24.9896948351,
-9.197871953,
-12.6229234036
],
[
23.0827949934,
-10.0416629731,
-11.6122825738
],
[
22.0628860783,
-10.0522299275,
-11.482309619
],
[
23.7929842012,
-11.017446044,
-10.8429494673
],
[
24.5563209835,
-10.4808138343,
-10.2837429842
],
[
22.8339877231,
-11.5901224752,
-9.8050706137
],
[
21.9131166655,
-11.8357820596,
-10.3198404935
],
[
22.5114795748,
-10.4827221932,
-8.9195990101
],
[
21.7440032208,
-10.0807759065,
-9.3468084917
],
[
23.4134241952,
-12.7901599599,
-9.0447878001
],
[
23.5923489411,
-13.5923757586,
-9.8330912184
],
[
24.3077687238,
-12.5337011433,
-8.5251124129
],
[
22.6415734458,
-13.2293518985,
-8.3612636125
],
[
24.4358573666,
-12.0998472185,
-11.6862441734
],
[
25.2135160604,
-12.8400469932,
-11.1775523975
],
[
23.9186235815,
-12.26866324,
-12.9399185249
],
[
23.1481005014,
-11.6220833764,
-13.1662837397
],
[
24.3592333533,
-13.4394351409,
-13.7133781086
],
[
25.4257770626,
-13.5310791532,
-13.6513680627
],
[
24.0255352436,
-13.2144185084,
-14.7619658574
],
[
23.7654463555,
-14.8321271583,
-13.3098697955
],
[
24.5503184338,
-15.761903955,
-13.4829333859
],
[
22.4607340395,
-15.0018821415,
-12.881254346
],
[
21.7470386291,
-14.2465109653,
-12.933880379
],
[
22.1155044169,
-16.4371195065,
-12.662500542
],
[
22.5661640636,
-16.9371636087,
-13.5372918946
],
[
22.7919283569,
-17.0468778503,
-11.435187505
],
[
23.8012884569,
-16.6531314447,
-11.495260904
],
[
22.8293303078,
-18.4562326081,
-11.5744905878
],
[
23.53240141,
-18.6951517111,
-12.2012861319
],
[
22.3547995344,
-16.6798364374,
-10.0297370004
],
[
21.5829503955,
-17.3643185032,
-9.6927044804
],
[
23.2094680945,
-16.8588070408,
-9.4043630633
],
[
22.0781414473,
-15.6217143977,
-9.9975680541
],
[
20.5326563658,
-16.6562029399,
-12.6196622363
],
[
19.7417098072,
-15.9897769733,
-13.2666761197
],
[
20.1182925351,
-17.6990070011,
-11.7722483436
],
[
20.8371969584,
-18.297351068,
-11.3739444754
],
[
18.8176401917,
-18.3341597451,
-11.84390323
],
[
18.1503951907,
-17.6101706591,
-12.3379143592
],
[
18.8847832693,
-19.7620642033,
-12.4842813658
],
[
19.4941652383,
-20.3403499132,
-11.7910251636
],
[
17.8288728681,
-20.1491275894,
-12.463895317
],
[
19.475348751,
-19.7618725221,
-13.894332674
],
[
20.8294369732,
-19.7780124918,
-14.100381522
],
[
21.6680634019,
-19.7966698334,
-13.3735726292
],
[
21.0657381397,
-19.8576253827,
-15.4927736118
],
[
21.9564923734,
-19.8105627244,
-15.974701308
],
[
19.8441768331,
-19.7558223601,
-16.1338244179
],
[
18.8408268873,
-19.7282992813,
-15.1784569657
],
[
17.5041678994,
-19.5941067707,
-15.6541504192
],
[
16.6682769137,
-19.6853904591,
-14.9820027428
],
[
17.2487110759,
-19.3223835229,
-16.9671202218
],
[
16.2455297407,
-19.186548178,
-17.2830901606
],
[
19.5857718711,
-19.4733200774,
-17.4786724684
],
[
20.4408756388,
-19.4145366525,
-18.1273287233
],
[
18.3007237178,
-19.2654555882,
-17.9383759446
],
[
18.1299339708,
-18.9663611274,
-18.9452758078
],
[
18.2817762616,
-18.5274062951,
-10.3807997373
],
[
18.9803366744,
-19.0758598527,
-9.5208661672
],
[
15.6403085286,
-19.1244643048,
-7.9377674176
],
[
15.764821024,
-19.3637300073,
-6.7780004357
],
[
14.6683286649,
-19.618305207,
-8.6394197442
],
[
16.9179529927,
-18.24126293,
-10.0396575064
],
[
16.5946629205,
-17.4193135665,
-10.5853459903
],
[
16.6668797158,
-18.1537560744,
-8.5612695339
],
[
17.6299405293,
-18.377589926,
-8.097337368
],
[
16.0166048796,
-16.702803929,
-8.2656945558
],
[
15.1760056968,
-16.6061709982,
-8.9898632861
],
[
15.7045919415,
-16.7545431195,
-7.2230023949
],
[
17.0082861051,
-15.5447647762,
-8.4245140149
],
[
17.9973247335,
-15.2145039203,
-7.4893132577
],
[
18.1579012582,
-15.8463027988,
-6.6261345911
],
[
18.8892206601,
-14.1517465764,
-7.7181123617
],
[
19.5941508315,
-13.8231509914,
-6.9815188019
],
[
18.7861596909,
-13.3962967957,
-8.9113312819
],
[
19.4796289199,
-12.2715910074,
-9.1976085635
],
[
19.9299147341,
-11.859147813,
-8.4297155703
],
[
17.0462811097,
-14.8968850264,
-9.6348431537
],
[
16.3305736829,
-15.1934711705,
-10.4029375734
],
[
17.8890202799,
-13.8269188203,
-9.9270260832
],
[
17.9022991926,
-13.4268949935,
-10.9305703432
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_148243",
"chig_aimd_train_dir51_file5122_ix158_1017358"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879308692120034859007912
|
4879308692120034859007912266181987825024836770975815304580277524138866702566736560603817043863954321541083730667421710189876372852991609110356766854478672
| 2025-04-16T16:30:52
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.524687
|
[
[
-0.10947705778090668,
0.8026049029910668,
-1.1870141396409915
],
[
0.4905882934926482,
-0.37438551715819723,
0.12985321574981312
],
[
0.6857840336287653,
-1.1528231718794428,
1.2094337121531502
],
[
-0.5108098363661642,
0.13632198806968376,
0.5441900136697309
],
[
-1.0964631205775053,
-0.23890787662774074,
0.4696962294138286
],
[
0.19378048139126688,
0.25324840767723517,
0.24142099234743702
],
[
-1.0576930806408253,
0.5814142890541878,
-0.8442231859143032
],
[
0.5999400401197741,
0.05684521943019753,
0.13622889791809442
],
[
0.4741087923967382,
0.017184648789929705,
0.17378622706179664
],
[
0.4009587063827192,
-1.072575719643836,
0.08004925266322128
],
[
-0.6528637069799016,
2.0989435316138034,
-0.8737242495254436
],
[
0.39717872649071806,
-0.628430823880849,
0.7284746655735886
],
[
-0.2040303030106094,
0.20318476361267424,
0.6451020863352115
],
[
-0.7042279627777148,
0.21550647649074367,
-0.8944724197949663
],
[
0.6167429567019995,
-0.3767491634556002,
1.3895966744638673
],
[
-0.7749914877861598,
-0.2518610868624163,
-0.7108387948594643
],
[
-0.07568128369972844,
-0.3479231163707349,
0.06699844607143075
],
[
0.6011395370636985,
1.5223248983195308,
0.6549212877707183
],
[
-0.7234922145331708,
-0.16888003593071205,
-0.8362327610513658
],
[
0.2722635800107171,
-0.9973095456379091,
-0.07078037157753259
],
[
0.24013559177897234,
-0.09934557031596834,
0.2891549580877692
],
[
2.3112646677467823,
-1.0450925925552135,
0.1777619357323324
],
[
0.23736023448988205,
0.987245482545262,
-0.23889424100220394
],
[
-1.8087428426822565,
-0.7934639371888015,
0.050805499918327494
],
[
-0.03744152292705972,
0.4343708216900627,
0.18815687023106567
],
[
0.25950523867477787,
0.44413189416274423,
0.34798505492760357
],
[
0.5999997936023451,
-0.17703565295478763,
0.4978844116777582
],
[
0.3500848079244808,
-0.6663341213076036,
-1.0018808952216867
],
[
0.13248065738675213,
0.23889237974339986,
-0.16072520803683116
],
[
0.021200722830494016,
0.2611577997537307,
0.3713903326871091
],
[
-0.44840309671639583,
0.6145669873340066,
0.12093814254749045
],
[
0.6032334641028279,
-1.3344598620401604,
0.03011560283197591
],
[
0.23453549397743476,
-0.6454523159213152,
0.8502783914259598
],
[
-2.2852793070465744,
1.6272553335031401,
-0.6992838716281755
],
[
0.6299891219974748,
-0.07846787384896958,
0.3111713939159771
],
[
1.3025845152008202,
-0.25019109689071484,
-0.11361395853883498
],
[
0.2176310734830612,
0.31219662098038553,
-0.3359679626315225
],
[
-0.38379056401955186,
0.022763951650267455,
0.17050923331362436
],
[
0.08423718293336108,
1.2005548001617155,
-0.47353251782692996
],
[
0.4471932077441488,
-0.26475012448543056,
0.310117594896243
],
[
-1.491466666830425,
-0.7657359375584843,
0.4681898342949057
],
[
0.24304494065398521,
-0.2500376654906164,
-0.040853049767736474
],
[
-0.10171580993220504,
0.8667514624713523,
-0.09452600663229231
],
[
0.26812575678680256,
0.17032865855596666,
0.07451200227884558
],
[
-0.03490579726671583,
-0.38762872457601166,
-0.21435711108329203
],
[
-0.36456252517661714,
0.5475683888788142,
-0.2500279102087267
],
[
-0.4982531504486358,
-0.728264098426255,
-1.36790812223156
],
[
0.13585511143510928,
-0.6099886199337734,
0.3009308187256056
],
[
-0.6070328810878661,
-1.595440684381466,
1.0579718422426747
],
[
0.020379396123843332,
0.3096894509485356,
-0.08581539978455675
],
[
0.11736400862734787,
-0.22539558941922436,
-0.27898539645150555
],
[
0.38540825914959165,
0.23113070195479904,
-0.27507498966515104
],
[
-0.4923031441553495,
1.6809038491007688,
-0.6849095930177336
],
[
0.6033619889212982,
0.19951867425573952,
1.041586095256173
],
[
0.5553068662396906,
-0.21724975760956317,
-0.21181268594283614
],
[
-0.9253248470954327,
0.6616863104502363,
-0.7664643319395846
],
[
0.9194987451272699,
0.006671562453078649,
0.8619251721330511
],
[
-0.33020292029245957,
0.07368358700613556,
-0.033070397442788065
],
[
-0.0912449393396322,
-0.29877166871531435,
-0.22530934565235874
],
[
0.05687616693952305,
0.16507055889626054,
0.36403722025397117
],
[
1.3902260493323635,
0.8770796066230888,
-0.38745015529750393
],
[
-0.11215767862955311,
-0.2717883032212769,
0.16973992661363646
],
[
-0.3960954194439792,
-0.6829023750601708,
-1.4034723370790758
],
[
-0.062397392538669,
-0.33447801679545125,
1.0244049839464264
],
[
-0.33813882986463584,
0.20057836726168646,
0.2280396735398559
],
[
-0.35707766337576496,
1.2713744105578952,
1.2514596379658633
],
[
0.32413469413259044,
-0.484898509683913,
-0.4415522983058519
],
[
0.4933560533627605,
-0.3908352272286878,
-0.0026370227659582002
],
[
0.024466502766485657,
0.05431912115822907,
-0.01671914905148806
],
[
-0.4047181498416877,
-0.19830613217335513,
0.51361111794272
],
[
-1.1087600003446887,
-0.17430315359868573,
-0.6733950542044436
],
[
-0.07903413734985947,
-0.3123579464035696,
-0.0314080810819455
],
[
2.2830827767553017,
0.4006120442093231,
0.35500235708809197
],
[
-1.0022772589916562,
0.0652550697127602,
-0.32700659741929516
],
[
0.15687815752055723,
0.6892249759777344,
-0.3058046881723705
],
[
-0.42268012724820525,
0.06876156701180058,
0.2807890868472991
],
[
-0.16285588133164794,
-0.5059931870219314,
-0.38391734730931654
],
[
-1.2498709311253553,
1.0802847542850338,
-0.014743969779830324
],
[
0.23123892163701795,
-0.18659174205654772,
0.4192232090945012
],
[
0.057157742198687404,
-0.19361135718484823,
0.35094077200440194
],
[
-0.5560384389106786,
-0.47189082497555523,
1.4413738902559865
],
[
1.3333926450859779,
2.1382592115419055,
-1.977447196462518
],
[
0.16916180711185577,
-1.972328397330148,
-0.189281350825998
],
[
1.603377121854531,
0.41081778338330616,
-0.5674163058165226
],
[
-1.0225565063303754,
0.7627589738314782,
0.13339826341943425
],
[
-1.0421946615777764,
-3.029817825236828,
1.8809106656892607
],
[
0.4239133472628296,
0.6648160252926902,
-0.37276369950317473
],
[
-1.097310045034989,
-1.046371552188606,
-0.3412130770178178
],
[
0.3687225855451908,
-0.31885104026026884,
-0.33564433217525746
],
[
1.046044795144087,
-0.01311157778019875,
0.3637714194352851
],
[
0.05669539898102458,
0.34094747212111115,
-0.08108114107492852
],
[
0.24093861338624445,
-1.3202214662069698,
-0.14275649581227254
],
[
-1.0253541687925898,
0.43883932311922247,
-0.31847428773620706
],
[
0.8903773402162188,
-0.13089765405275477,
0.6009890744258153
],
[
0.41291270908030275,
0.16884163794389306,
-0.16988004892483033
],
[
0.062290854520106395,
-0.16262456006019338,
0.5756631979927397
],
[
-1.5984828302625549,
0.9863099061132493,
-0.6493946443846149
],
[
0.42187027286190243,
1.2166878431696246,
-0.29161593407070413
],
[
0.5035389948375323,
-1.0986609787844162,
0.13809836639732467
],
[
1.012082462890192,
-1.0235720216511117,
0.7544664808145615
],
[
-0.3855626130156763,
-0.1157730377995226,
-0.6628378092303522
],
[
-0.38167988565118577,
1.5958707766644127,
1.4138832228922966
],
[
-0.8554192753192275,
0.40975429166787025,
-0.5712073797906058
],
[
0.4423028944568094,
-0.13100481521205734,
-0.36483582545329146
],
[
0.5908707191757723,
1.888755618482512,
2.2621845737877946
],
[
-0.26762319514059574,
-2.211474283788028,
-1.608270771257797
],
[
0.5244902409598163,
-0.46244658827604834,
-0.5244280847118595
],
[
-0.05229136404649505,
-0.30345236453269225,
-0.18526373662098472
],
[
-0.12773938902408405,
0.5347560955278045,
-0.5785006462224604
],
[
-0.29268508847557173,
0.4200877284341884,
-0.017797601586960192
],
[
1.0552117260508966,
-0.35120879327218757,
0.8880686908511097
],
[
-0.5717370984000649,
0.1534892378993895,
0.12807442921450904
],
[
0.12940088632220728,
-0.6603624982892596,
0.6404318641803144
],
[
0.2609780168474063,
0.4610996546003668,
-0.2457409060032108
],
[
-0.7679123749623169,
0.5733738986442324,
-0.6540315951778201
],
[
0.16477042275068896,
-0.21818214214599507,
0.18188288245463463
],
[
-0.2579741791555624,
0.4443234895317419,
0.047277404942199557
],
[
0.557161768463982,
-0.08428400556529321,
0.23184203207572343
],
[
-0.8584453229443444,
0.3516981628384498,
-1.149433101216646
],
[
0.11096882405870293,
-0.23098941227514472,
0.37402974189162164
],
[
-0.7644061225657508,
-1.7899948834383952,
0.839728972446489
],
[
-0.3445654816800794,
-0.4111254924576083,
-0.3657414122167666
],
[
1.0764758405262729,
-0.45904234320227166,
-0.747496118294965
],
[
-0.36235554571311085,
0.7820258487645468,
-0.26894518958098595
],
[
1.071116748528476,
-0.1433714187136512,
0.47801251606668516
],
[
-0.33830228866048423,
0.47751213949477606,
-0.08542702799866257
],
[
-0.6636937080029469,
-0.19465856016460997,
-0.05054677133886921
],
[
-0.2581334909361807,
-0.2411186901755379,
-0.21118854926614966
],
[
0.11878944987284833,
-0.1742631583035071,
-1.8007102047961796
],
[
0.2525976120056606,
0.06921998090532148,
0.20869069913401309
],
[
0.3950817463340767,
0.2108321426954183,
1.128262974868598
],
[
0.3357113810304215,
0.11707190800406932,
-0.08200608057614418
],
[
-0.08715366935492815,
-0.3483501691418627,
0.31594350366356516
],
[
-0.21661825753181846,
0.5874544412270957,
-0.47311118761028303
],
[
-0.055305210086118696,
0.1681401556235709,
-0.6444965078237935
],
[
-0.01773473240068949,
-0.29297415775044716,
-0.11642379809629534
],
[
-0.8376265853874446,
0.6593413474904776,
-0.00820977856681849
],
[
0.7987979919903173,
-0.0464575612560872,
-0.25457166472593695
],
[
0.7464408797929102,
0.1764463305253807,
1.159949308699474
],
[
-0.6310000222671416,
0.265523150981888,
-0.021637862862421066
],
[
-1.0456419088048872,
-0.877747488323948,
0.3526282344070696
],
[
0.4498210929266801,
-0.005397479100061533,
0.48530461513007916
],
[
-0.1253490129821893,
1.3111166997115327,
-0.28683613710656414
],
[
1.6221144278407638,
-0.7395015600224905,
1.3175474930999291
],
[
-2.0268549753742877,
-0.5289680650098282,
-0.013287572861588551
],
[
0.3077730210593045,
1.9037859853791104,
-1.2024081077987858
],
[
0.8503167023363435,
-0.07214153408696627,
0.6994329954658662
],
[
-2.1189442676954244,
0.08093311929837176,
-0.5347425469787029
],
[
0.5260836744180768,
0.038679986575770944,
-0.15915188107170408
],
[
0.9767734772378918,
0.3053011060991877,
0.23687520786082933
],
[
-0.2591775237894706,
0.13148009200149754,
0.13884451620780583
],
[
1.232668635751589,
-0.09719124760555779,
0.12005585961500659
],
[
0.22746134178926422,
0.36865066040965117,
-0.13596472161915404
],
[
-0.2945374818100717,
-0.23135723130117472,
0.12576602475187412
],
[
-0.26812738130654823,
-0.17878154092438825,
-0.3684940126237247
],
[
-0.0737182597542078,
-0.9694986601257618,
0.6255102230977151
],
[
-0.013424867909774497,
-0.1502817882904797,
-0.2764051937807048
],
[
0.11611112566518235,
1.0014583568195001,
0.4125839356720791
],
[
0.11083037796888814,
-0.03982332738235678,
-0.5197058343868839
],
[
-0.3341402853989484,
-0.037725177136116325,
0.18831797524202293
],
[
0.017234543587343984,
0.08005560107958076,
0.6185561520349314
],
[
-0.09704319045419921,
-0.31701572751277635,
-0.36898563801388834
],
[
0.7875916819888026,
-0.47712827119326884,
-0.5792693052914608
],
[
-0.3947411686265957,
-0.179724214085876,
0.2811115907521827
],
[
-0.04186238266156811,
-0.3977046790443515,
-0.6696253057935876
],
[
0.16181510296012655,
-0.24210715737856606,
0.30557542136056076
]
] |
[] | null | null | null | null | null | null | 3.715345
| 1.037681
| null |
CO_9857129358404760362769503
|
9857129358404760362769503975093262886649333045617700514555572679668725563597558746740992566335735597740760164425428859531510529047530814403759189760238347
|
10037835981577566198876207358902071324095719603455285365058680330592631446093261708264542938379118526752929480122527759013100691177020435894917487840493366
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3412940701,
-18.3231142264,
-12.0862262427
],
[
13.3506452928,
-18.6034279789,
-12.0427603696
],
[
14.2470042418,
-19.955018772,
-10.151263331
],
[
14.894491857,
-19.0613058005,
-12.5559335576
],
[
14.2738337677,
-17.2582567091,
-13.1989075019
],
[
13.8577470418,
-17.7586829796,
-14.1019135248
],
[
13.268281448,
-16.1605001468,
-12.7631891382
],
[
12.543319591,
-15.9762373183,
-13.5894184534
],
[
12.5898572805,
-16.5783512506,
-11.9969873829
],
[
13.8877179943,
-14.8508635098,
-12.3179116063
],
[
14.849026469,
-14.9700193722,
-11.2977663071
],
[
14.9197014829,
-15.9344269009,
-10.8683789814
],
[
15.5811441861,
-13.8405147845,
-10.965352812
],
[
16.293580384,
-13.8407789779,
-10.1118719905
],
[
15.3819425829,
-12.592651397,
-11.6345895106
],
[
16.2255700969,
-11.640008922,
-11.0618704279
],
[
16.2494593718,
-10.8076045535,
-11.5719403457
],
[
13.6918259361,
-13.6551731456,
-12.9602857685
],
[
12.9595655138,
-13.5445960616,
-13.7196927338
],
[
14.3869285772,
-12.4588521468,
-12.6023244459
],
[
14.1681063932,
-11.545192241,
-13.15826747
],
[
15.7197504615,
-16.9462201057,
-13.5661760587
],
[
16.4528596139,
-17.9517085667,
-13.3639862593
],
[
16.2229444722,
-15.7920498577,
-14.0659211048
],
[
15.5700149705,
-15.0710471329,
-14.3472576368
],
[
17.6103141643,
-15.4988944392,
-14.3927288358
],
[
18.2028907725,
-16.0008096815,
-13.6518754189
],
[
18.0203040735,
-16.0336411889,
-15.7667816213
],
[
18.1326101055,
-17.1254928832,
-15.6212818814
],
[
17.2096544676,
-15.9313651813,
-16.509867826
],
[
19.2822052397,
-15.4169914032,
-16.3803347055
],
[
20.5599727847,
-15.7108014331,
-15.9259081713
],
[
20.6117674008,
-16.4589005388,
-15.1701355
],
[
21.7661049048,
-15.2707953329,
-16.4759546458
],
[
22.7056558962,
-15.655381873,
-16.150970178
],
[
21.5914515011,
-14.2020717147,
-17.39043538
],
[
22.6366965727,
-13.5425809174,
-17.9888421969
],
[
23.4978185757,
-13.889851648,
-17.6992990575
],
[
19.1932234769,
-14.4263549369,
-17.3545973601
],
[
18.2149514045,
-14.0841173907,
-17.7397032588
],
[
20.3500162268,
-13.7497898397,
-17.8073859138
],
[
20.2582399087,
-12.8842484927,
-18.4616365857
],
[
17.7246807414,
-13.9603902109,
-14.2511926026
],
[
16.7912973807,
-13.2931892547,
-14.7205992606
],
[
18.8104576349,
-13.4476499467,
-13.6105651958
],
[
19.5144764015,
-14.1305164161,
-13.2702998793
],
[
19.1027902981,
-11.9966726441,
-13.306877637
],
[
18.2495461646,
-11.3561287064,
-13.5929796675
],
[
19.4583627531,
-11.918450946,
-11.8589117039
],
[
18.5998039689,
-12.2227080501,
-11.241010889
],
[
20.2253253357,
-12.6518439666,
-11.6161159727
],
[
20.0266471325,
-10.5970801443,
-11.5091867896
],
[
19.8037191945,
-9.731108135,
-12.3714557511
],
[
20.7631160014,
-10.5076806166,
-10.5069511043
],
[
20.3503034826,
-11.5503839371,
-14.1000724822
],
[
21.4488584039,
-12.0088958197,
-13.737583531
],
[
20.2084459774,
-10.684085844,
-15.1618295657
],
[
18.9829299196,
-10.0829754039,
-15.6821563325
],
[
18.1698103364,
-10.8046639258,
-15.6865327986
],
[
18.658182264,
-9.2425600854,
-15.0659935139
],
[
21.3884679395,
-9.9735981229,
-15.679263661
],
[
22.0682262258,
-10.6568614026,
-16.1964728647
],
[
20.8240587344,
-8.9663417607,
-16.7260079839
],
[
21.4076080228,
-8.864792196,
-17.6783403811
],
[
20.7851137302,
-7.9660748366,
-16.3052971727
],
[
19.4027005969,
-9.5341628428,
-17.0582682499
],
[
19.3870008272,
-10.307815758,
-17.8052229305
],
[
18.6786340087,
-8.7426838663,
-17.3576642319
],
[
22.435630642,
-9.1243255946,
-14.7948651087
],
[
23.4842733348,
-8.8679618152,
-15.391227921
],
[
22.0859229268,
-8.660529391,
-13.5622585232
],
[
21.1552727866,
-8.8891048849,
-13.1984245166
],
[
22.9086127709,
-7.9821540176,
-12.5767478539
],
[
23.5623058473,
-7.1808371879,
-12.9864033377
],
[
22.1123344311,
-7.4680162489,
-11.3487704492
],
[
21.2098371916,
-7.0513799079,
-11.7978827858
],
[
21.8192076223,
-8.1910524359,
-10.5866378749
],
[
22.8435072933,
-6.3512832624,
-10.5949269259
],
[
23.8379293881,
-6.6743833799,
-10.2982294636
],
[
22.978539152,
-5.4965185683,
-11.2877262684
],
[
21.9182486128,
-5.8209106367,
-9.3587537292
],
[
21.4006880086,
-6.7505932032,
-8.6073938808
],
[
21.8114148672,
-4.5534100705,
-9.2659172281
],
[
24.018841153,
-8.9450631168,
-12.1483532948
],
[
25.2436978462,
-8.7560311857,
-12.2091502906
],
[
23.5446120532,
-10.1251535776,
-11.7557646153
],
[
22.5412008807,
-10.258803425,
-11.5300988798
],
[
24.3837100574,
-11.0413527083,
-10.9660578405
],
[
25.3297438621,
-10.5358599547,
-10.7914745805
],
[
23.7992574786,
-11.3840794117,
-9.557282548
],
[
24.5594443691,
-12.0321226287,
-9.0933338955
],
[
22.648111218,
-12.1926401671,
-9.5658830795
],
[
21.9349862611,
-11.6348126333,
-9.9041843178
],
[
23.5556154615,
-10.128577692,
-8.7739248198
],
[
23.2274635113,
-10.3470522954,
-7.7465593453
],
[
24.4211239246,
-9.4569090122,
-8.8561103653
],
[
22.7839388688,
-9.592689752,
-9.2365122959
],
[
24.5625426694,
-12.4635171966,
-11.5972562003
],
[
25.3510938345,
-13.2129157263,
-11.0437783775
],
[
23.8248967972,
-12.7834801508,
-12.6999882965
],
[
23.1691612317,
-12.0754655729,
-12.9910114775
],
[
23.9616010794,
-14.1289749735,
-13.3579289606
],
[
24.9909213816,
-14.5076704466,
-13.1025812411
],
[
23.7309392585,
-13.9849580561,
-14.4076411703
],
[
22.990065864,
-15.2023573674,
-12.8578702837
],
[
22.8408560433,
-16.2136939434,
-13.4850923573
],
[
22.4802170457,
-15.0695609524,
-11.5765610023
],
[
22.5592931343,
-14.1905293685,
-11.0480337614
],
[
21.9137724755,
-16.2926138953,
-11.0030870148
],
[
22.6069619478,
-17.1434109348,
-11.1872317265
],
[
21.7916770729,
-16.1503121853,
-9.4867746334
],
[
21.5945013379,
-15.1038682501,
-9.2731328344
],
[
23.0936976754,
-16.4447458001,
-8.968927263
],
[
23.7104353786,
-15.7742995134,
-9.2719128157
],
[
20.9191582451,
-17.0987801983,
-8.6546265881
],
[
20.9229057154,
-16.7183486528,
-7.6350328737
],
[
19.8863437815,
-17.1584605868,
-8.9872946204
],
[
21.2480258288,
-18.1350685983,
-8.6995151208
],
[
20.6205389555,
-16.6272881513,
-11.7374781205
],
[
20.0762512972,
-15.9063889992,
-12.5759595488
],
[
20.1975686963,
-17.8640224994,
-11.4061810199
],
[
20.7118601779,
-18.2148470065,
-10.5970960782
],
[
18.917425933,
-18.600967466,
-11.6295458536
],
[
18.2526231265,
-18.0330446779,
-12.247874791
],
[
19.1283588867,
-19.9418778344,
-12.3987205238
],
[
19.8213090462,
-20.5951532653,
-11.8181416533
],
[
18.1882612225,
-20.4699733618,
-12.4009440591
],
[
19.6530861829,
-19.8396446422,
-13.7921653757
],
[
20.9580728663,
-19.7346286332,
-14.143942193
],
[
21.8441131728,
-19.6078643183,
-13.5533590395
],
[
21.056014443,
-19.8426816481,
-15.555538969
],
[
21.8897798475,
-19.6440236317,
-16.0740238343
],
[
19.8135948107,
-19.9268842616,
-16.1259784996
],
[
18.9133457525,
-19.9896240435,
-15.0233146079
],
[
17.549903735,
-20.0389991778,
-15.3260011325
],
[
16.8081702758,
-19.9358002421,
-14.5366678945
],
[
17.1799974759,
-20.0306824993,
-16.6704627914
],
[
16.0845355941,
-19.9997959316,
-16.8485842053
],
[
19.4523556963,
-19.9494911877,
-17.5057880939
],
[
20.2773993419,
-19.9922078178,
-18.2314720332
],
[
18.0996146597,
-19.9006643711,
-17.764164325
],
[
17.6752992358,
-19.8727913402,
-18.78194452
],
[
18.2755342838,
-19.0078753827,
-10.3116430417
],
[
18.9329702723,
-19.2749662436,
-9.3382632689
],
[
15.4635326204,
-20.1409888866,
-8.5873964073
],
[
14.4566061057,
-20.6335568201,
-9.4235491796
],
[
15.5660513974,
-20.7384124492,
-7.5535834318
],
[
16.9256989254,
-18.997801545,
-10.2390561408
],
[
16.3469356189,
-18.6541700091,
-11.00864821
],
[
16.2708463982,
-18.8903448975,
-8.9345288879
],
[
17.113919852,
-18.9614936873,
-8.2367155072
],
[
15.5799200429,
-17.4714699873,
-8.730153804
],
[
14.6791099651,
-17.4329668819,
-9.3565039804
],
[
15.2815542494,
-17.392586798,
-7.684463492
],
[
16.6494768059,
-16.3420336601,
-8.9298177653
],
[
17.1765849632,
-15.5733623837,
-7.8747804716
],
[
16.7810965245,
-15.6786428872,
-6.8581629908
],
[
18.3082666401,
-14.7724116551,
-7.9955216251
],
[
18.6660095188,
-14.3060312679,
-7.0668230524
],
[
18.8458348984,
-14.4710555781,
-9.2617701575
],
[
19.8976606212,
-13.6731225232,
-9.5962994164
],
[
20.1597810778,
-13.0497053461,
-8.883284074
],
[
17.2117649581,
-16.020579178,
-10.1680246014
],
[
16.9326010953,
-16.477322503,
-11.1157281597
],
[
18.2110209682,
-15.0643084638,
-10.3356031817
],
[
18.4672549533,
-14.7416073094,
-11.3484404235
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_90842",
"chig_aimd_train_dir61_file6151_ix184_1222984"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879041684943675693660498
|
4879041684943675693660498033915924005825260009009620859706390174993159214242921772497522384365492930485494701398054836474557146393178393731623814761186242
| 2025-04-16T20:39:54
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.541505
|
[
[
-0.8723500146661637,
-0.527127767136416,
1.8504924423121691
],
[
3.6995883337073803,
-0.8825237314810733,
-0.6060792526223651
],
[
-0.2278342928826984,
-0.42131164487593104,
-0.0026738751460510008
],
[
-0.12106441698433654,
2.0715658350403325,
-1.26564815804961
],
[
2.690998691673613,
-0.8195137045185903,
-1.0003426355697291
],
[
-0.40118080571545006,
1.066242887245127,
-0.43489014282892186
],
[
-0.09427610270532175,
-0.14362897992464904,
-0.15861814334052912
],
[
-0.3992709691450526,
-0.15384522269363746,
-0.3981079926023116
],
[
-0.9457963183861667,
0.13688780530384284,
-0.23969014955316925
],
[
-1.8866964839215536,
-1.6570664735791665,
0.5891415798142697
],
[
0.4215133710439455,
2.477183987869083,
-1.7358102273442058
],
[
0.058723830935132004,
-0.24607772309714318,
0.2800428690083529
],
[
1.720806728970168,
-0.22848229666606687,
-1.577595724098269
],
[
-0.5377751824803764,
-0.22517703845123108,
0.4382875061431729
],
[
0.42228883568059067,
0.5288347428240018,
0.49240429159834065
],
[
0.3350535865903615,
-0.15283276321155162,
-0.2529767455259995
],
[
-0.041726981525849464,
0.35284799083946383,
0.035696954709681296
],
[
1.8274220305902182,
-0.58922785351366,
2.257126613872298
],
[
-0.6670778139299268,
-0.03808207079065752,
0.030566593459389363
],
[
-1.3508945296564567,
-1.1435682856095863,
0.029350541108207815
],
[
0.018798009146175836,
0.5183467562696196,
-0.26149853528725064
],
[
-0.7493162579736103,
-3.702699212828428,
-1.4804938849437714
],
[
-0.17437878492500186,
-1.053957311087698,
1.5181277896488847
],
[
1.6634022393652887,
5.445482785060139,
2.7274542454028814
],
[
0.05800094141742446,
-0.15564022449387346,
0.3544315057475184
],
[
-0.5989285221516447,
0.49339931946653925,
-0.5151471653089936
],
[
-0.5197061173852985,
-1.1239350665076102,
0.24687330239033764
],
[
0.20047202516510323,
-0.9930813153050672,
-0.8893520968249787
],
[
-0.4996774515370618,
0.18009605223362174,
-0.23692465094923562
],
[
0.5967501853930677,
0.7569369018695854,
1.0707361020550743
],
[
-0.5237407849659332,
-1.3844407018570493,
0.513129500900336
],
[
0.15432727783933634,
2.1804761286308465,
-0.49223206257277663
],
[
0.44363907963501137,
0.28812364383630706,
0.08773438754407416
],
[
0.29854522644537396,
-0.746899184840887,
0.9017242922664006
],
[
0.08680400032337642,
0.11729110660305,
-0.36303993656187106
],
[
0.8226571175727689,
0.1802751385284639,
0.21621904745087078
],
[
-0.2730856740784537,
0.7775299182582744,
0.13834829481454267
],
[
-0.4818495391872091,
-0.1784590751154451,
-0.32733146055134704
],
[
-0.0930045745014523,
0.09155298311398244,
-0.6798155508043684
],
[
0.401431104207518,
0.2220800670695802,
-0.02738928590277875
],
[
-0.6077430003021125,
-1.2898916417385171,
-0.2757005875932671
],
[
0.5539306531126469,
-0.09603605624035834,
0.3287761919484002
],
[
-1.494867385308573,
0.6304513128313759,
-0.5610177524782878
],
[
0.3395582846052109,
-0.7871256978876896,
0.995893122245737
],
[
0.5886317772182418,
1.1137684954026708,
-0.9686209976866248
],
[
-0.2595091897680286,
-0.48049528020640975,
0.15541845169777488
],
[
0.11602293084193878,
1.2992037916491233,
-1.4083973040665174
],
[
-0.26520589071109124,
-1.5236222201962126,
0.6438893401674318
],
[
0.5244096544401052,
0.35383496413739923,
0.8633552012182352
],
[
0.1508406230829849,
-0.05059483481000405,
-0.413205982514319
],
[
-0.5569700969031036,
-1.1872642367688029,
-0.8920863485943406
],
[
-0.30846176572982864,
2.026291307839625,
-0.46331370630310076
],
[
-1.7677064507589038,
0.09672152738114376,
0.6666998586626028
],
[
-0.1261747234431285,
-1.3435667727928162,
0.27786843708367037
],
[
-1.4069749812458554,
2.435262572826674,
1.198435637283187
],
[
1.6056697328287175,
-3.485346013856032,
0.5606573022955933
],
[
0.3792219165264065,
1.9732236736994584,
0.10946788754381648
],
[
0.9197614873861668,
-1.2375555040774575,
0.14058443672045132
],
[
0.1599368452032104,
0.1792427249370064,
0.12507728280248856
],
[
-0.4580494623124304,
0.8121281016905392,
0.10800219793724739
],
[
0.05844242982883821,
0.31426656118273455,
-1.3895976295835168
],
[
-0.5010196232201891,
0.24057657677974462,
-0.45428191258156525
],
[
0.23930233832182718,
0.5468166770610295,
1.1869001919620144
],
[
0.8313736401758263,
-0.2366895853910641,
-0.6573110379507345
],
[
-0.03954404332189569,
-0.43574280888885686,
0.10886036886057505
],
[
-0.8260255470202603,
-1.485936695491811,
-0.5815994734206381
],
[
0.05856195039967303,
0.686052060338828,
-0.16171208337377688
],
[
-0.5062762997244061,
0.5489225635043168,
0.9630049703397086
],
[
0.3685126850768146,
1.9770250471831519,
0.6437754550746427
],
[
0.12684668957303002,
-0.9225419141564734,
-0.3658596946695373
],
[
-0.8127491389903576,
-0.6557831267888821,
-0.5918672191799549
],
[
-0.2865115950688673,
0.17847781831813866,
0.47936856283554624
],
[
0.2983292115785582,
-0.27107403427066185,
0.8383713528595157
],
[
0.04781703393844878,
-0.4921790058123063,
0.5059729934523627
],
[
-0.8025753323778742,
-2.6163932454951597,
0.08233536011614785
],
[
-0.05464260195187094,
-0.08050173175345027,
0.2391418591727485
],
[
1.8716117024163224,
2.1371711805985525,
-0.7500855292987963
],
[
-0.23055562468597587,
-0.23497238094347178,
1.413328464365418
],
[
-0.08522944068246244,
0.7200531089527583,
-0.7202891595631039
],
[
0.2415821055218101,
-0.5309724747523532,
-0.03538169447575739
],
[
0.481258992245431,
3.6998722709148515,
1.966394211736696
],
[
-0.46002315312127257,
-1.7244581513900352,
-1.5821188333369025
],
[
-0.37852348732359625,
-0.9666074394761183,
-0.8573398712716588
],
[
1.6393329221526305,
0.04560584215238591,
-1.7434168437706852
],
[
-1.2140779528766712,
-0.07756335377182662,
0.8861255176116939
],
[
-0.13650259003872747,
-0.598862080110389,
-0.4704706436909733
],
[
-0.5831487346359653,
-0.3287272468283582,
0.4078782870137169
],
[
1.2106053446377858,
2.2782233456699608,
-0.43196370792462435
],
[
-0.7919354817992285,
-0.39410500995956366,
0.09469853226196401
],
[
0.9652359039863322,
0.5288188677013951,
1.7670182856909018
],
[
0.591558919618576,
0.22895591356095957,
-0.33464582941306353
],
[
0.4995402979880832,
-0.2560885117382318,
-0.13606834257713485
],
[
-0.16783826978587796,
-1.284424387202412,
-0.7041912872716313
],
[
-2.6644813755880143,
0.028457942339282106,
0.8687495346820724
],
[
0.21530043731804435,
0.6369024195194396,
0.291939148192763
],
[
0.555990146863901,
0.768101790699294,
-0.9892644394947556
],
[
-0.03901817240242038,
-0.28430770137653616,
-0.5034501088450838
],
[
-0.5441969825056917,
0.03036611629399344,
-0.5448740507704729
],
[
0.5150381129583623,
-0.5948506075152015,
-0.12166360898345449
],
[
-0.42361199748944134,
0.4162479787327848,
0.32015317038886126
],
[
-0.6973625355260442,
-0.15421788806751838,
0.4572572953270434
],
[
-0.07094596374604527,
-1.1776910180995404,
-0.321530061079417
],
[
0.11016220510619842,
-0.32624203910616856,
0.17576745814570618
],
[
0.43148385145891627,
0.789666985555337,
0.5289823455452137
],
[
0.05869608892708015,
0.12617160773942873,
-0.8211046154813663
],
[
-0.37332042269212445,
-1.4577762742839036,
0.002962226040335413
],
[
-0.06260815560798212,
0.15718706933812163,
-1.0647787296395912
],
[
0.21579953223367168,
-0.633096275879776,
0.78544809144904
],
[
0.3695197077239728,
1.3168821692693562,
-0.0952913976138313
],
[
0.17224951029542673,
-0.19639031726144815,
-0.9416754669037157
],
[
-0.7527759353618572,
-0.1668460065944994,
0.9220455539851414
],
[
0.9871390071128873,
0.45145652171699197,
-0.7316029191646132
],
[
-0.2946714053675292,
1.6868569384440917,
-0.17381384117633417
],
[
0.42995326813895623,
-0.6003549049111017,
-0.20292461732000405
],
[
-0.8669888899778309,
-0.693794668388103,
1.6814979852243634
],
[
0.6525779765420913,
-1.235327623548346,
-0.34109531702365875
],
[
-0.719249363522618,
0.7389697434151687,
-0.3081049183346437
],
[
0.19009223652383112,
0.227278176507657,
-0.25975723515733373
],
[
-0.2898465245790241,
-1.263495892519983,
0.9588605075376041
],
[
-0.2677826130456195,
0.5390387731229425,
-0.06601084963275537
],
[
-0.41324767035770826,
1.1786604971974008,
-1.7343263169935543
],
[
0.15392060367520216,
0.1403997013418705,
0.7464109309414518
],
[
-0.05125236529961965,
-2.5260325782403297,
1.0700038382148813
],
[
0.465519406831464,
0.1076033361620408,
0.7421825917630659
],
[
0.9123657700859303,
-2.0113790791754513,
0.01178974660812468
],
[
-0.24458632145191966,
1.1255942590013372,
-1.470869851732247
],
[
-0.5655633655331636,
-0.35246934712407335,
-0.1062786858903746
],
[
1.420582652525803,
1.8517411564899957,
-0.2830842257592472
],
[
0.5826207657186274,
0.4378523988017819,
0.1801463688075194
],
[
-0.15765240036596992,
-0.5450816491555914,
-0.5041538088933669
],
[
0.3758674737313317,
-0.6875344468518617,
-0.38778970169345456
],
[
-1.2932983712118378,
-0.5239910181506747,
-0.01822138354948788
],
[
0.8551198140160292,
-0.763703124571227,
-1.1061758112058355
],
[
-1.8625030555772382,
0.46345444631275745,
1.9616558168963922
],
[
1.6107818678926504,
-0.08242296173117608,
-1.836678078786258
],
[
-0.2512338916259406,
0.050563247833106964,
0.28893879355833024
],
[
-1.8199823669015525,
0.20854647606694535,
0.7398608265098929
],
[
0.1104087593115494,
-0.9424836015304218,
-0.4720436903788244
],
[
-1.3229057415447594,
0.5160216494582429,
1.1339147008328394
],
[
-0.37767741458249504,
0.032186843738576866,
-0.015482595642075749
],
[
1.8110938057526336,
1.3344163074956898,
1.0186702496491176
],
[
0.17452562572740515,
0.15986139347204203,
-0.34879635695964284
],
[
-2.7684380404381876,
1.4486257028623715,
1.7570696478554928
],
[
1.1220033764730966,
-0.15143833478270316,
-1.0906040057558175
],
[
1.1208274200992219,
-1.2600565665273438,
2.8545837537954175
],
[
-1.9331232473309383,
-0.6227399597800886,
-1.1044731158692713
],
[
0.736220789333938,
0.8200527729602873,
-0.7768682489168445
],
[
0.23388675276550505,
-1.0159833429702996,
-0.5872091523511949
],
[
-0.5970614292264144,
0.0804683705941844,
-0.5447042245102948
],
[
1.6701300069362008,
0.5804764649616896,
-1.8680130891333122
],
[
-0.0066069517381023915,
0.2835862105240703,
0.06240583351061376
],
[
-0.8875875010274863,
2.6545451951251278,
0.4772015351290009
],
[
0.59839680894759,
-0.424798234324956,
0.3839267297952178
],
[
-0.14845739002992156,
-0.5470219869685835,
-0.29976933880909595
],
[
0.0005131006160140712,
-0.7665732727235332,
0.3494015653962108
],
[
0.8202515466929182,
-0.2237400867894423,
0.0982460044660799
],
[
-0.44844163348128363,
0.151750645302382,
0.08123025130692624
],
[
-0.9208935136984436,
-1.1234058594722083,
-1.5044462585038512
],
[
0.4835416003141149,
0.33596129584194656,
0.4011996251100245
],
[
-0.5781096186052903,
0.9718167872166232,
-1.158925140157982
],
[
0.9818797809017996,
0.6433060722714153,
2.161755720915335
],
[
0.13776889637761885,
-1.5064023898052918,
-0.311291290003939
],
[
-0.9401396045748669,
-0.900458391377161,
-0.7069998070768694
],
[
0.39505725880779335,
-0.5109693549533163,
0.4508273454916137
],
[
-0.037816014184942875,
0.4061763780862089,
1.1032893525487464
],
[
0.02148073343496196,
0.07743976509878114,
-0.6508302354771024
]
] |
[] | null | null | null | null | null | null | 6.313414
| 1.416642
| null |
CO_1239382481079613524227866
|
12393824810796135242278661334946624464569018961514219662702979807606618802644767858121018106285510398913029681965239065696370727353720437089799717139173974
|
524903232786079902071589359704254502492356849755856165708103083468173387688552772814547853975081371232495164321836679137928076869034095801566712946783537
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.6965211115,
-14.4362771181,
-18.7545568165
],
[
14.7733155958,
-13.0912187588,
-18.2520273331
],
[
13.9952912061,
-14.4036905627,
-19.7255661357
],
[
13.8061113186,
-15.3974131755,
-18.271945783
],
[
12.2797459393,
-13.9037927062,
-18.4871901565
],
[
12.2734154781,
-12.9867298539,
-19.030901461
],
[
11.2610456937,
-14.8779614642,
-18.9510432848
],
[
11.6046274274,
-15.1692042744,
-19.9425790107
],
[
11.4587568019,
-15.7381065215,
-18.2797983447
],
[
9.8912670395,
-14.227564481,
-18.9280003242
],
[
8.9749162944,
-14.6698924795,
-17.8815913531
],
[
9.3154225284,
-15.4181186282,
-17.1881894578
],
[
7.7420972192,
-13.9775836181,
-17.7147608266
],
[
7.0984383847,
-14.1761400133,
-16.885423048
],
[
7.4230866095,
-12.9912092776,
-18.6653047283
],
[
6.2305090594,
-12.2813397833,
-18.5515074743
],
[
5.591362151,
-12.9230700105,
-18.1999250235
],
[
9.4663229028,
-13.2814964628,
-19.9279123891
],
[
10.2259324687,
-13.0048164641,
-20.6757245376
],
[
8.3106479314,
-12.5699249781,
-19.6848381577
],
[
7.9096271436,
-11.8568372561,
-20.3783521488
],
[
12.3931248981,
-13.741762423,
-17.0012362466
],
[
12.4379740983,
-14.776155127,
-16.3601889857
],
[
12.6470193577,
-12.5661613049,
-16.6007838896
],
[
12.5202090162,
-11.8086796249,
-17.2692547502
],
[
13.1316752045,
-12.1477091208,
-15.2037132421
],
[
13.5130573431,
-11.085698613,
-15.3461690012
],
[
11.9263942546,
-12.2633848263,
-14.2196261482
],
[
11.7554820938,
-13.351858636,
-14.2221454067
],
[
12.2550258487,
-12.1383186334,
-13.217840618
],
[
10.6822816303,
-11.4554412704,
-14.5461615522
],
[
9.5264927889,
-12.1301182565,
-15.0448066678
],
[
9.4418500919,
-13.2096722849,
-15.2053499053
],
[
8.4324675157,
-11.308274494,
-15.4172222286
],
[
7.4873238273,
-11.7745366406,
-15.6957653742
],
[
8.4671478106,
-9.9322252167,
-15.1903846377
],
[
7.4504969382,
-9.1045440188,
-15.536823364
],
[
6.8402590482,
-9.6043417516,
-16.0806351383
],
[
10.6062016315,
-10.0989521005,
-14.1664454495
],
[
11.4147421019,
-9.6951202738,
-13.5785200215
],
[
9.5428077311,
-9.2840283377,
-14.5534865701
],
[
9.3804985812,
-8.2187512166,
-14.4039014431
],
[
14.3344535323,
-13.042948771,
-14.6808963921
],
[
14.2355015104,
-13.608145079,
-13.6253691847
],
[
15.3419060948,
-13.0975097542,
-15.5792123729
],
[
15.4390233223,
-12.2056371005,
-16.0892395813
],
[
16.6714970143,
-13.639785326,
-15.3846788736
],
[
16.615061724,
-14.4933930446,
-14.7776356709
],
[
17.2116104551,
-13.9647878385,
-16.8025266651
],
[
18.2907254802,
-14.0716991767,
-16.6787542712
],
[
16.7849313469,
-14.9007728721,
-17.036047816
],
[
16.942922972,
-12.8732324207,
-17.8312406791
],
[
15.8033246368,
-12.8748531897,
-18.5966555479
],
[
17.7081434439,
-11.9347292975,
-18.0003845118
],
[
17.5980634899,
-12.6526735455,
-14.6915911166
],
[
17.3343192752,
-11.4058217436,
-14.7730877597
],
[
18.4676521937,
-13.300660137,
-13.8363041047
],
[
18.8008229894,
-14.7273248703,
-13.7534074085
],
[
17.9519249699,
-15.3129674535,
-13.3630613542
],
[
19.1350644567,
-15.251893351,
-14.6832219288
],
[
19.2727501623,
-12.5327080535,
-12.8213908044
],
[
18.6926721698,
-11.8168517561,
-12.2426183178
],
[
19.7593660804,
-13.597761813,
-11.8751951341
],
[
18.9366493076,
-13.7701705489,
-11.124083112
],
[
20.628582728,
-13.1791651561,
-11.345074114
],
[
20.0426532521,
-14.7621724427,
-12.7769642181
],
[
20.0755644199,
-15.7617985225,
-12.2836143991
],
[
20.94421895,
-14.6800044831,
-13.4125382557
],
[
20.4479988771,
-11.7945956417,
-13.5271781952
],
[
21.172759737,
-12.2335517317,
-14.3925508148
],
[
20.6765215882,
-10.5160839443,
-12.9619061643
],
[
19.8068463393,
-10.096107748,
-12.6733415932
],
[
21.5616606558,
-9.4639686746,
-13.5039686319
],
[
21.4142753637,
-9.2304263726,
-14.5831473629
],
[
21.3257442065,
-8.1415496676,
-12.6806508276
],
[
21.5295863005,
-8.2956683772,
-11.6249023561
],
[
22.0995345215,
-7.575462002,
-13.0509260011
],
[
20.0000940103,
-7.4584431053,
-12.8649663151
],
[
19.7991407006,
-7.2511112623,
-13.8960444948
],
[
19.11869209,
-8.0275818892,
-12.526992573
],
[
19.9476582696,
-6.2458986132,
-11.9036084563
],
[
20.7068073234,
-6.1707892753,
-10.8683562635
],
[
19.1588646842,
-5.3087649028,
-12.1945515077
],
[
23.0244776382,
-9.9514507361,
-13.3406229823
],
[
23.9154413313,
-9.6229899022,
-14.1434157099
],
[
23.3135984436,
-10.8036031597,
-12.2942684683
],
[
22.5224904957,
-11.1343801102,
-11.7814543792
],
[
24.4983293595,
-11.6608090575,
-12.2523888959
],
[
25.1987763862,
-11.2782779047,
-13.0375417141
],
[
25.2460402395,
-11.3209403735,
-10.9600650921
],
[
24.5204068184,
-11.5451884743,
-10.1335045403
],
[
25.471371709,
-9.8963406462,
-11.0709739031
],
[
25.4643677157,
-9.3668678832,
-10.2338200615
],
[
26.6180373661,
-12.1367732216,
-10.6243110978
],
[
27.0672032095,
-11.6633747529,
-9.7631453144
],
[
26.3138336121,
-13.1277185953,
-10.1677303802
],
[
27.3694672712,
-12.1579537549,
-11.4021376098
],
[
24.262896307,
-13.138688218,
-12.3087297655
],
[
23.26845712,
-13.6351304438,
-11.7843982856
],
[
25.2732340626,
-13.8208084166,
-12.9504562551
],
[
25.9838597994,
-13.2850238182,
-13.4613685583
],
[
25.2135397457,
-15.2269246744,
-13.2264532888
],
[
25.9849544326,
-15.3964037749,
-13.984791359
],
[
24.2791631687,
-15.6197794225,
-13.709613917
],
[
25.4652159562,
-16.2119498899,
-12.0535996838
],
[
25.150127477,
-17.3608491505,
-12.2561967532
],
[
26.0628540186,
-15.7938919023,
-10.9089503882
],
[
26.1122092322,
-14.7703806505,
-10.863340168
],
[
26.1178655598,
-16.6764547663,
-9.7382303158
],
[
26.4877665266,
-17.6818510105,
-9.8896103045
],
[
27.030937685,
-15.9750666388,
-8.7330213293
],
[
26.9113351639,
-16.6312011122,
-7.8222128233
],
[
26.2453921743,
-14.8185475605,
-8.4894626116
],
[
26.322928664,
-14.3884753083,
-7.6205934189
],
[
28.5007408297,
-15.6779489805,
-9.156013551
],
[
28.883912094,
-16.6026173898,
-9.5056191799
],
[
28.7634297767,
-14.9635643235,
-9.9164469537
],
[
29.0300865921,
-15.4528737088,
-8.2206806444
],
[
24.7826246724,
-16.8629486157,
-9.0243481857
],
[
24.7736539234,
-17.7052358861,
-8.1229163559
],
[
23.7431443843,
-16.0897800407,
-9.3925260116
],
[
23.8117956313,
-15.7331967083,
-10.3587601989
],
[
22.3536940499,
-16.2755490011,
-9.028572478
],
[
22.2730847248,
-16.4670289519,
-7.9707198198
],
[
21.4020392736,
-15.1227390414,
-9.3453195708
],
[
21.4765960413,
-15.1092400058,
-10.4022325342
],
[
20.4323279343,
-15.4949497166,
-9.0710161513
],
[
21.6845284124,
-13.9543959539,
-8.5519551667
],
[
22.7829239508,
-13.1236859726,
-8.5281298651
],
[
23.7581886791,
-13.1393679682,
-8.9922593554
],
[
22.6225035196,
-12.0774803463,
-7.6207697013
],
[
23.4134655509,
-11.4481567002,
-7.3918664563
],
[
21.3956323994,
-12.2578212409,
-7.0049081057
],
[
20.8111279954,
-13.4254148348,
-7.5906632173
],
[
19.5537148175,
-13.8763221615,
-7.0527068441
],
[
19.1364407539,
-14.7874932693,
-7.4746086871
],
[
18.9616665925,
-13.0894689819,
-6.1145686065
],
[
17.9681453477,
-13.2110432445,
-5.6744456836
],
[
20.8157627733,
-11.5263105887,
-6.012996263
],
[
21.3722034056,
-10.7034681337,
-5.5618908446
],
[
19.5268705625,
-11.9340984077,
-5.6248028289
],
[
19.0128249652,
-11.4404840776,
-4.7950332711
],
[
21.7391338555,
-17.604045665,
-9.586504308
],
[
20.5796470437,
-17.7891417378,
-9.1670179449
],
[
21.4657174977,
-20.665583771,
-10.3749283417
],
[
20.3980660656,
-21.2702839434,
-10.3792128636
],
[
22.4706530836,
-20.9920537748,
-9.6785377945
],
[
22.372089384,
-18.3117357127,
-10.536174186
],
[
23.2871573339,
-18.6716458343,
-10.1922204263
],
[
21.5472814393,
-19.3917884545,
-11.1743057885
],
[
20.5404899551,
-19.0296569077,
-11.3688533874
],
[
22.3107904102,
-19.6912337216,
-12.5494779601
],
[
23.3718930312,
-19.6620405713,
-12.3640514198
],
[
22.0052347799,
-20.6510034519,
-12.9218162447
],
[
22.0927813559,
-18.6021625346,
-13.6785986206
],
[
22.1417416662,
-17.1889573851,
-13.6204204685
],
[
22.5520457856,
-16.7358971156,
-12.7174525268
],
[
21.8521268789,
-16.3965457907,
-14.7457232158
],
[
21.787552125,
-15.3205188571,
-14.785457543
],
[
21.4129650964,
-17.0236228167,
-15.949784846
],
[
20.8343674673,
-16.3557605731,
-17.1060940707
],
[
20.8013370849,
-15.3730839808,
-16.8984849971
],
[
21.8178004159,
-19.1115052121,
-14.9359324357
],
[
21.6548417331,
-20.1688147957,
-15.0876243601
],
[
21.4640372649,
-18.3958652785,
-16.0723297209
],
[
21.0585066863,
-18.9370571861,
-16.9036166227
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_110632",
"chig_aimd_val_7214"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879634251353739354325686
|
487963425135373935432568689068598952682169813530067517028935827778063114907466035573338930808459100237365085031436397656555159921043401552896333123799669
| 2025-04-16T18:24:27
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.390669
|
[
[
2.2072657980368855,
1.7169740406234377,
1.0083174465393658
],
[
-0.8712254986964296,
0.050123128154410244,
-0.5476375384529794
],
[
-0.5415825125364705,
-0.1812327861156809,
0.07067600502757472
],
[
-1.1875421929136258,
-0.511724220570741,
-1.0950805971300426
],
[
1.3086525916980665,
-2.2288953505420146,
0.9910389592847311
],
[
-0.9740626054914021,
-0.0625593247757614,
-0.7449519979220326
],
[
0.032407889990668605,
0.5110659662582572,
1.0719431964179766
],
[
0.6303820027100333,
0.14827131585114836,
0.04871162185969287
],
[
-0.7007544320728429,
-0.2437147570843908,
-0.5496324487006432
],
[
-0.7281818356851647,
0.40963590036955544,
0.1961126386727625
],
[
0.33821769662475026,
-0.6542309022536168,
0.4139547935983533
],
[
0.005373274572192858,
-0.14695692971429056,
-0.2934763819754673
],
[
0.21135796463439877,
1.986950718608756,
0.2934787357603585
],
[
0.153361823305469,
-0.9171175610915743,
0.7031034930673369
],
[
-0.07419466309502941,
0.048576666990705016,
0.0981887299407758
],
[
-0.03418122608535199,
1.0216711485112708,
0.3562538577118475
],
[
-0.09795125889607975,
-0.09238168410624573,
-0.5019641168234019
],
[
1.393133224017633,
0.7790067046680643,
0.3557008760884761
],
[
-0.5839064139107049,
0.08831416421926375,
-0.3614239367011806
],
[
-0.8922663600763077,
-1.6319009293536852,
-1.6079168382020554
],
[
0.37336596366777486,
-0.5380164495134228,
0.7319271809250338
],
[
-0.49943545251773125,
0.8268520983130276,
0.2828533425911076
],
[
-0.815405400206235,
1.0878903040251813,
-0.6261314916943146
],
[
-0.7561560466573688,
-1.166989914690954,
0.5116846905902634
],
[
0.9256803284790394,
-0.4545826854735698,
-0.08097321255454007
],
[
0.7886773428204326,
-0.11969424206385156,
0.2151531774602963
],
[
-0.290970583397473,
-0.4881993052314408,
0.4410358044300006
],
[
-1.205380766684523,
0.2272823915513522,
-0.11590892874018968
],
[
0.01714605215999274,
-0.6811999545586055,
-0.3805894192887839
],
[
0.006704452855366302,
0.24682667568038488,
-0.6280638320809542
],
[
2.314505516610898,
-0.5180775268162945,
-0.0751913154829737
],
[
-2.5473284184706717,
1.7493719658045441,
0.9620600794502597
],
[
-0.15179926388579174,
-0.04010181687034597,
0.057245117959211646
],
[
0.6616127526315352,
-0.6830945282625819,
-0.303763690000197
],
[
-0.907386799381785,
0.5530256541151098,
-0.08523439315471887
],
[
1.2231490942623982,
3.50405745269871,
-2.1843191627465433
],
[
-1.3175384181026901,
0.09344954052799996,
0.9649436673061235
],
[
0.19116210114587398,
0.0740006758452003,
-0.13924005819391744
],
[
-0.5989509171223428,
-1.8069660208090232,
0.3278847959227368
],
[
0.09091195905112921,
0.09161408356016155,
-0.043700242394792484
],
[
2.114319186508803,
-1.7985068498892913,
0.4355931680348316
],
[
-0.552163015082197,
-0.041446677038412455,
0.031987789728670016
],
[
3.1638900140059576,
2.092462753630419,
0.7019937011785805
],
[
-0.9248680686062118,
-0.8087873244535257,
-0.2635178106099609
],
[
-1.7919120017756927,
-0.7250106234790236,
-0.3663769749544447
],
[
0.8317026013426133,
0.090896307061888,
0.17128860006302546
],
[
0.7646524345897662,
-0.5142630428868145,
0.7654152513741872
],
[
-0.44075381011549153,
0.08004397365433255,
-0.02972615891747237
],
[
-1.6166639273550336,
-1.8046015173529606,
-0.3707791513513088
],
[
0.6782933948506602,
-0.40398499891031037,
-0.912456688768915
],
[
-0.31444685294197755,
0.25061822857486216,
0.08658595276602457
],
[
1.2347759045332862,
2.572546001750786,
-0.49369397523896547
],
[
-0.040232790713558446,
-0.6973049970502956,
0.9931377762099292
],
[
0.3382415256354918,
0.06474034457700047,
-0.2531281088607601
],
[
-0.7134301242660104,
0.06696581961958753,
1.5450061491253928
],
[
-0.1518803647006988,
-0.3842523412403853,
-0.10853708671005116
],
[
0.6196899770198246,
0.6951847076203858,
-1.1265618523501462
],
[
0.1530555020118541,
-0.09783612480067205,
0.35396975301693234
],
[
-0.3917913292091786,
-0.48911914259777683,
-0.044534192463419865
],
[
0.25433769850776083,
0.202332434973926,
-0.524869156789067
],
[
-2.1616851971661757,
-1.1280896084070982,
-0.9085824513568642
],
[
-0.10058879867837242,
-0.34532546575921536,
-0.02704116519909181
],
[
1.4077236072924648,
0.3879514107971816,
0.5220795108011754
],
[
-0.003818652713818926,
-0.2430971892362906,
-0.2903974109256716
],
[
0.10512156523790603,
-0.38897594125010787,
0.04463566372190473
],
[
-0.9109654857668095,
0.6775022727824965,
0.6532202033482067
],
[
0.0805950096636032,
0.15664680087430083,
0.2217237176427595
],
[
0.09391395181100064,
-0.24340034040343367,
-0.38597530633839905
],
[
2.2829899396696023,
2.466722510646966,
0.17040455111158861
],
[
-0.8478812179798362,
-0.5787769451938746,
0.2701943173718801
],
[
1.6963596333641948,
0.7246629055038497,
-1.3277361217543802
],
[
-1.620949881201049,
-0.8672883186273658,
1.7486267520657421
],
[
-0.32017159249719973,
-1.0861441357783046,
0.8486932030176647
],
[
0.12034756295204921,
0.5774358347548022,
-0.33497649673375446
],
[
0.18598732819245167,
1.4527368752548138,
1.0108383120618019
],
[
0.277854483084917,
-0.3211621821883378,
0.726915387847066
],
[
0.4182637927671927,
0.02398634153325408,
-0.7051488450612743
],
[
-0.49530237223840085,
-0.5029827750592241,
-0.3465594014332921
],
[
-0.0929967485068317,
-0.012361354425229742,
-0.5330233397730992
],
[
-0.3808921786119682,
-0.034993061460557376,
0.540743286180093
],
[
-0.8767032486641244,
-0.8847160902668687,
-3.1597874213635286
],
[
1.6152809277083156,
0.19668190358953083,
3.6326663162558765
],
[
-0.9111034719842005,
0.7062082986070242,
-1.0284312241608096
],
[
-0.24958091965505882,
1.3131175121088254,
-0.9689731347908889
],
[
0.5316781666740934,
-0.5019812164583796,
0.2651345560626284
],
[
1.1909670560545933,
-2.052513535491759,
0.9401190164402009
],
[
0.05792355767784836,
0.07912860711872026,
-0.1182227863645839
],
[
-0.8597032617820333,
1.9950080916447295,
0.024747158280802376
],
[
0.4832520493977068,
0.06055644703426947,
0.14015133485821027
],
[
0.014843234194908616,
-0.27253412921626435,
-0.20255806634456283
],
[
0.059015049909503375,
-0.15484602753908908,
0.015957562221715273
],
[
-0.4258484713742594,
-0.6048931382380875,
0.7460512127450414
],
[
0.24730743012183176,
0.4170675094879579,
-0.09866804217876343
],
[
-0.1621801273768118,
-0.914467800675818,
0.043386824371702416
],
[
-0.4272441923439441,
0.6956099617188974,
0.04310621239560333
],
[
-0.24753423430320629,
1.1146766209884618,
-0.8623052852632869
],
[
0.7743231271649064,
-0.28967316083866285,
0.42261981865335946
],
[
-0.6479742943894395,
1.5109834266424942,
0.04610441460940157
],
[
1.0408426393729082,
-1.0454920611443284,
0.27499668618072737
],
[
-0.848836601579736,
0.7800006549653763,
0.3095566621058753
],
[
0.7182284821165577,
-1.1334344498020341,
-0.4503398181361854
],
[
1.1504653134438472,
-0.11271629845210876,
0.07028368214842981
],
[
-0.31637661641036063,
0.1290697917827558,
0.36504215578782123
],
[
-0.9383198485767646,
-0.432878647241476,
-0.844988846288564
],
[
-0.8195031301739812,
-0.11034653775626609,
1.133640129784438
],
[
-0.1703268517199346,
0.1004228119447624,
-0.3349685183553721
],
[
0.7744317849504403,
0.7829241129440428,
-0.5705491145935675
],
[
-0.1398042998888257,
-0.7304044263208331,
-0.7648514777151185
],
[
-0.5498866003249723,
-0.891010979108905,
0.860155139500631
],
[
-0.44142486194282254,
-0.15309221017160096,
-0.25197111882294443
],
[
2.3599826897244682,
1.0170246846175117,
-1.9331352774846997
],
[
-0.5339217019135848,
-0.4296926538104464,
0.24663975250636772
],
[
-0.5977444595058734,
-0.5000349873803132,
0.18255584996354185
],
[
0.036203072884041516,
0.41868696791581206,
-0.3410648865306677
],
[
-0.7074019396606761,
-0.10572788117788516,
0.2062351463803128
],
[
-0.0016755329310346057,
-0.7271599529000985,
0.012249216303423325
],
[
0.6059963558559804,
-0.05068738073387292,
-0.05800399181379779
],
[
-0.7617689038778133,
0.3484453790604234,
0.19862229038301782
],
[
1.6171559690794035,
-0.019394346670899842,
1.4967321298911895
],
[
-1.3721596210205915,
0.8123036205726736,
-0.9766254309710877
],
[
0.47186574968333383,
0.40003747035114146,
0.2685853598178927
],
[
0.12691528403492025,
0.001410314436009508,
0.0810185848195971
],
[
0.48297046869626525,
-0.904578094539122,
-0.07525405405459148
],
[
0.113812087361617,
-0.10098440869294908,
-0.5552850318235447
],
[
-1.031517525958,
1.718853185471538,
-1.0666020993097574
],
[
0.22237325886943832,
0.16235035636550305,
-0.33695926798211295
],
[
-0.4760519656361541,
-0.4266973033499036,
0.3060726686230771
],
[
-0.8464338851742792,
-0.6328171006648591,
0.22720233565366849
],
[
2.033310852218322,
0.8028723909156863,
0.3193626088752497
],
[
-0.3669300382119742,
0.2502134211118092,
-0.40414206303044303
],
[
-1.4691092396816687,
0.18778558719559477,
0.021222505545006525
],
[
1.2302709289622993,
-0.5725402125260495,
0.020627563964385566
],
[
-0.2468543278908628,
0.06159587844218265,
0.09904280010822962
],
[
-0.20109230870952868,
-0.7651927493129432,
1.3828243618540335
],
[
0.07484788057996015,
1.8400666609862388,
-1.5182015787643672
],
[
0.1260538912834873,
-0.5507533428348976,
0.220541004681735
],
[
0.9524599813738825,
-1.5599010332521144,
0.7787995579919538
],
[
-0.15085840300261324,
-0.07795510521186502,
0.020559701488779395
],
[
-0.4034667825537237,
-0.5276071528451459,
0.007852835931782454
],
[
-0.26289850123315506,
0.22034576298701014,
-0.17052689078201558
],
[
-0.5165022814484528,
-0.3119062237898721,
0.10042061326477161
],
[
0.2451844549281213,
0.9755722387652619,
-0.25690491046287356
],
[
-0.08899560535377896,
-1.1429671071792886,
1.0254519175334667
],
[
0.6687253844406827,
0.40011174927157217,
0.46205952807896056
],
[
1.3045041424279094,
-1.2614816240923012,
0.9771739635328441
],
[
-0.11322960043237941,
-0.09333644184426688,
0.13722301148372262
],
[
-0.39822894721318997,
0.6268340053261671,
-0.9396270400231576
],
[
-1.6873338179841688,
1.003264523451422,
-1.6012920330735823
],
[
0.15540751544173168,
-0.4807336247365972,
-0.07275443790350192
],
[
0.7726473275622887,
1.1076237889212415,
2.4016476238479045
],
[
-0.24991655577483782,
0.13927049412918568,
-0.2629783530454436
],
[
-0.942686655614074,
-0.5338369438883961,
-1.3417713274469882
],
[
-0.04566365818427188,
-0.3510837760013758,
0.12508674420140925
],
[
0.12408209710825101,
-0.031074630036464303,
-0.019545470545463375
],
[
1.4248101318243906,
-0.8476316297049434,
0.5129839608021847
],
[
-0.6473263640768134,
1.8088491548463148,
-1.5135104718706964
],
[
-0.0815157531690939,
-0.19507693794587325,
-0.004749170549169585
],
[
-0.1190040252573435,
0.3998894649014163,
0.15805638060288768
],
[
0.6025393914429202,
0.11842880376817438,
0.1380748285484136
],
[
-0.32001265351257,
-0.48953391487039183,
0.28660499543025736
],
[
-0.1706883876369316,
-1.3185558953643588,
-0.6463368764468094
],
[
-0.5473114916256353,
-0.07446134556262263,
-0.14393965504002781
],
[
-0.4383595510088111,
-0.14006896055043733,
1.2542248263599964
],
[
0.48719993986830984,
0.15576071106891215,
0.3585708582513275
],
[
0.6596507545552677,
-0.0836913497410983,
0.4176745138760034
],
[
-0.392624922808649,
0.31169820090713163,
-0.11760798591444235
]
] |
[] | null | null | null | null | null | null | 4.306479
| 1.204666
| null |
CO_1269205629348657278875570
|
12692056293486572788755707211722065061366212936904897147438925029328706921540349105232617131528554710579378647852578932868126251454199570070634105491665813
|
9285362428860717832975217585779313231012113452694071753508292351449640914969918433813726720237898587915637090395302375237495171763490268402479425551857128
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3143141982,
-18.8706452652,
-13.9163803399
],
[
14.4312078062,
-19.9037953535,
-11.9880860795
],
[
15.3068112028,
-19.064422047,
-14.1239361293
],
[
13.7679656423,
-19.4998738572,
-14.4389500144
],
[
14.1550519761,
-17.3792841138,
-14.1733608414
],
[
14.1580345471,
-17.1026680879,
-15.2182125284
],
[
12.9925206331,
-16.9872721918,
-13.2796132655
],
[
12.066395532,
-17.5487133351,
-13.5379792174
],
[
13.3622676458,
-17.3027080866,
-12.2766415405
],
[
12.7308321143,
-15.514092201,
-13.1449387266
],
[
12.1131857413,
-14.7870314691,
-14.1821971465
],
[
11.7712947119,
-15.3114652257,
-15.0622729205
],
[
11.948316031,
-13.4266912311,
-14.0823329565
],
[
11.5626498634,
-12.7596911282,
-14.8954885859
],
[
12.4190992393,
-12.8011055451,
-12.9031197886
],
[
12.3330118501,
-11.4887366621,
-12.6003636982
],
[
11.9642246271,
-10.9260614673,
-13.2858121741
],
[
13.1076590641,
-14.8601093226,
-11.9546062171
],
[
13.6856070986,
-15.4076058035,
-11.1838751103
],
[
13.0327162914,
-13.4576205663,
-11.8348945004
],
[
13.3445509563,
-12.7573280867,
-11.0802638595
],
[
15.5690248699,
-16.7785522473,
-13.8305347471
],
[
16.5606828075,
-17.5026650653,
-13.6173014856
],
[
15.6117191504,
-15.4068756032,
-13.972988982
],
[
14.7261089508,
-14.8641239081,
-14.0161184845
],
[
16.8653907812,
-14.7870690821,
-14.2823772726
],
[
17.6663891796,
-15.2482629664,
-13.7066215809
],
[
17.2088545258,
-15.0670949268,
-15.7651833925
],
[
16.6642578249,
-15.9775864167,
-15.9609337887
],
[
16.6594893681,
-14.2902548589,
-16.2899063681
],
[
18.6171847405,
-15.1518645224,
-16.1969149121
],
[
19.3927906264,
-16.3815292333,
-16.0634336587
],
[
18.8796261993,
-17.2485988931,
-15.6558645371
],
[
20.745736356,
-16.4464257433,
-16.2969270234
],
[
21.4108933896,
-17.3276199405,
-16.1347866757
],
[
21.2656569397,
-15.3328611808,
-16.8809182209
],
[
22.5530793295,
-15.3086003245,
-17.4743053639
],
[
23.0523165539,
-16.0148149161,
-17.0335672142
],
[
19.2558816333,
-13.9503694051,
-16.6656170648
],
[
18.6810476987,
-13.0304728917,
-16.7078995169
],
[
20.5537083558,
-14.0645350823,
-17.0824796422
],
[
21.2083813985,
-13.279672377,
-17.4767063117
],
[
16.9333485082,
-13.312111277,
-13.9303526081
],
[
16.0932112353,
-12.4288051998,
-13.877989501
],
[
18.3132264355,
-13.0399905995,
-13.7467027132
],
[
18.8254265779,
-13.904501087,
-13.6653923813
],
[
19.033770914,
-11.8824780461,
-13.2086154528
],
[
18.4499057391,
-10.9810959375,
-13.3164491351
],
[
19.3414306284,
-12.1224242882,
-11.6917195776
],
[
18.3844103045,
-12.2965464067,
-11.1224918039
],
[
19.9986895375,
-13.0163878147,
-11.6372910905
],
[
19.9303801245,
-10.9767823483,
-10.9882025255
],
[
19.5480807342,
-10.6424436498,
-9.8622347015
],
[
20.7816909828,
-10.339182772,
-11.7028033495
],
[
20.3303062311,
-11.7659029667,
-14.0976654012
],
[
21.34340731,
-12.4262721994,
-13.9000443666
],
[
20.2143836688,
-10.8714947075,
-15.0889693772
],
[
19.0495865362,
-10.0016080916,
-15.3962554774
],
[
18.1744492409,
-10.6034304854,
-15.6054919563
],
[
18.7967456695,
-9.3895714966,
-14.5116229563
],
[
21.353137903,
-10.5911596363,
-16.0187221242
],
[
21.9510132279,
-11.4840254821,
-16.1790819447
],
[
20.5292157901,
-10.1487031881,
-17.2808733687
],
[
20.0566435435,
-11.0294033546,
-17.7069780111
],
[
21.129226411,
-9.5993827345,
-18.0162879626
],
[
19.4912992281,
-9.2510354533,
-16.6677758186
],
[
18.6443366124,
-9.0954833886,
-17.3512978274
],
[
19.8920608248,
-8.2733059356,
-16.3528654061
],
[
22.2910125663,
-9.5659764087,
-15.5466253254
],
[
23.2407630457,
-9.2288430131,
-16.2764066684
],
[
22.045609625,
-8.9811053811,
-14.3424010506
],
[
21.3794304719,
-9.4273997112,
-13.7951372755
],
[
23.1174880599,
-8.2154479554,
-13.6493059399
],
[
23.799332569,
-7.9149432593,
-14.4261278953
],
[
22.5507016569,
-7.0828714374,
-12.8046881261
],
[
22.0460801547,
-6.3693283993,
-13.5034506677
],
[
21.7881293538,
-7.4502910955,
-12.068988766
],
[
23.6436274445,
-6.2695552931,
-11.9494531612
],
[
24.1120013951,
-6.9115158488,
-11.1757207132
],
[
24.4349562048,
-5.9400639536,
-12.6676116828
],
[
22.9921767993,
-5.0412662587,
-11.1367375616
],
[
23.3457454408,
-4.8872567871,
-9.9974443318
],
[
22.1523105341,
-4.398017052,
-11.7861187325
],
[
24.0248861956,
-9.1902809814,
-12.8289407163
],
[
25.2232764356,
-9.1378648923,
-13.0743029189
],
[
23.4554352686,
-9.9877716482,
-11.9001130959
],
[
22.4390759433,
-10.0160050771,
-11.7037225914
],
[
24.4078611269,
-10.9673500213,
-11.2070539707
],
[
25.3174450068,
-10.3872735009,
-11.131527098
],
[
23.94307046,
-11.3713298525,
-9.7997008569
],
[
24.8328622327,
-11.7595874671,
-9.2988317096
],
[
23.0795997659,
-12.5170196208,
-9.9582972273
],
[
22.1412521653,
-12.2682404381,
-9.8613320925
],
[
23.2950953425,
-10.3081390316,
-8.9361235695
],
[
24.0478562524,
-9.5433906835,
-8.779887186
],
[
22.3388153065,
-10.0310547721,
-9.3454555216
],
[
22.9362977635,
-10.7238213722,
-7.9919045659
],
[
24.7812068654,
-12.2669777321,
-11.9321100976
],
[
25.7748070144,
-12.8736150665,
-11.6005079014
],
[
23.8822679364,
-12.6090893338,
-12.8609969155
],
[
23.0504268819,
-11.9732972713,
-12.8878040529
],
[
23.8947690576,
-13.8916194794,
-13.492659444
],
[
24.9298058227,
-14.1582423532,
-13.7873962684
],
[
23.3748211953,
-13.7493745519,
-14.4100826595
],
[
23.3455994802,
-15.0662231431,
-12.6861435321
],
[
23.4408433655,
-16.2252825194,
-13.0880407473
],
[
22.6926999712,
-14.7651613835,
-11.4947220839
],
[
22.8755969943,
-13.8587430449,
-11.0105390349
],
[
22.0633922064,
-15.8281272045,
-10.7602196842
],
[
22.8019384681,
-16.6382051053,
-10.611138386
],
[
21.6787965284,
-15.4022930216,
-9.2524423294
],
[
21.2994255058,
-14.3667040996,
-9.334287593
],
[
22.9540774158,
-15.3451169176,
-8.5585493008
],
[
23.3589276786,
-14.4841581754,
-8.7108137402
],
[
20.9099519627,
-16.3714953798,
-8.4234719842
],
[
20.8030116912,
-15.8221209544,
-7.4710495714
],
[
19.8940385198,
-16.6313337911,
-8.7828862839
],
[
21.5803103775,
-17.2549030009,
-8.3212877491
],
[
20.781512165,
-16.2732330427,
-11.5401498945
],
[
20.0234465552,
-15.4203760536,
-11.9380774049
],
[
20.5552746128,
-17.6085178042,
-11.6025144266
],
[
21.2168963116,
-18.2420622255,
-11.1793443923
],
[
19.3613439371,
-18.171765517,
-12.1196499274
],
[
18.7504704574,
-17.35463953,
-12.5109833188
],
[
19.7572869094,
-19.2706820996,
-13.1909068628
],
[
18.8000164103,
-19.6669294336,
-13.5665249418
],
[
20.2820020759,
-18.6885763272,
-13.9860221902
],
[
20.5882548376,
-20.4119020672,
-12.7875906872
],
[
21.8930886169,
-20.6421239795,
-13.0286624676
],
[
22.6986529583,
-19.9876290105,
-13.3439594252
],
[
22.2957767045,
-21.8492262021,
-12.5164817569
],
[
23.2199153406,
-22.1745191974,
-12.5541166794
],
[
21.1982225259,
-22.4896213066,
-11.9900699395
],
[
20.0943889562,
-21.6236832294,
-12.1951220444
],
[
18.8420895208,
-22.0143266289,
-11.6437506894
],
[
18.0243012456,
-21.292003155,
-11.7607639698
],
[
18.6772876455,
-23.2332847209,
-11.0836034373
],
[
17.7139475609,
-23.5224719338,
-10.6884399446
],
[
21.0873255032,
-23.7116784029,
-11.3104525513
],
[
21.9562481779,
-24.351479228,
-11.1144951062
],
[
19.812445721,
-24.0983889121,
-10.9074633145
],
[
19.6515711794,
-25.1073132076,
-10.4564110191
],
[
18.5541824527,
-18.8380677762,
-11.0301699445
],
[
18.9554587195,
-19.1337843662,
-9.9228233642
],
[
15.3110431365,
-20.6453996854,
-10.5750300474
],
[
15.5266592793,
-21.589891941,
-9.846273488
],
[
14.2747597503,
-20.6685998939,
-11.3911778586
],
[
17.3206496232,
-19.2855042219,
-11.4614816789
],
[
16.9945700981,
-18.6959963014,
-12.2376308361
],
[
16.2481900349,
-19.433704849,
-10.4946005394
],
[
16.7897776507,
-19.6795468832,
-9.5611471944
],
[
15.4872658486,
-18.0684961001,
-10.2341898968
],
[
15.1102883366,
-17.6974910783,
-11.209535609
],
[
14.5890857305,
-18.2927344608,
-9.6351500458
],
[
16.2041766845,
-16.907457525,
-9.6338792461
],
[
16.533551427,
-15.7570590334,
-10.2813537023
],
[
16.2429774695,
-15.6000789368,
-11.3229814213
],
[
17.0360088919,
-14.6037352722,
-9.6589179479
],
[
16.916834763,
-13.690148833,
-10.2359387054
],
[
17.4681988288,
-14.631972598,
-8.3289704137
],
[
17.884831444,
-13.5399678009,
-7.5482983146
],
[
18.5684828447,
-13.0170943472,
-8.0187137137
],
[
16.7295818867,
-16.9831706641,
-8.3570136679
],
[
16.5200395832,
-17.9212292825,
-7.8394181377
],
[
17.3378797768,
-15.904498412,
-7.7149448519
],
[
17.8087833268,
-16.0862559418,
-6.74249824
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_127763",
"chig_aimd_train_dir53_file5366_ix79_1065879"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879376184337906940825307
|
4879376184337906940825307874254877224763960165498102555747426525660408979193506345838377232924381849005742264419602530950616766862538276058167301392639314
| 2025-04-16T16:04:57
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,761.159875
|
[
[
-0.15750651468321608,
0.7993827429068722,
0.5512138628896969
],
[
1.372986177755636,
-0.18676624051170618,
-1.5085934968673302
],
[
-0.3118348211129442,
1.5005255522078866,
0.4379361799382124
],
[
-0.3815383810015819,
-0.2686854024786113,
0.6180353696446428
],
[
-0.7771108193752816,
-1.8660125161962162,
-0.9140311150740374
],
[
-0.051206225673476734,
-0.7088825220588163,
0.6975767136243034
],
[
0.37678806757419925,
0.7567414370414952,
-1.0009041942219752
],
[
1.0897385040850949,
0.16177036472036388,
-0.3114019342206527
],
[
-1.2821168290138825,
-0.5210872476097969,
0.3173448247364936
],
[
0.5864199568491617,
-0.740888048168897,
2.136523152324937
],
[
0.22479299327571475,
0.9555744224653612,
-0.08539404235652383
],
[
-0.3453660379357777,
0.16725708900316952,
0.011665586495972696
],
[
-0.6051209574041607,
-0.4439389980894947,
-0.014259735002110904
],
[
-0.43950283467148626,
-0.6275672215648709,
0.07497514823239612
],
[
1.2546875750273112,
0.924132601985884,
0.3412073680690299
],
[
0.24673698967318716,
0.21411916656047913,
-0.20314906499534885
],
[
-0.0888315152537748,
0.03025142030190073,
0.5680073670534964
],
[
-0.5934119469783704,
0.31002291015743266,
-1.318513807513595
],
[
0.6215809969167861,
0.38079517818420716,
0.022098644146526087
],
[
-1.1822425958902327,
-0.9805261777154034,
-0.03479058697942726
],
[
0.31159572010622527,
-0.022912797931820748,
0.01716701309064731
],
[
-0.01064620443728226,
1.6901554890522725,
-0.9504971914462818
],
[
-0.52462068690214,
-2.649402732971471,
1.0343482094371552
],
[
0.3275060188715548,
0.3952326416329976,
-0.676454479315658
],
[
0.24027667193095428,
-0.13892067271387223,
0.07036810003129321
],
[
0.28339149400909575,
0.5189119367573457,
-0.2612777856392665
],
[
-0.3289004173678786,
-1.2822917438032468,
-0.07128482713620671
],
[
-0.33472459276991107,
0.6015231985586719,
-0.6919836173123898
],
[
0.17064858010031655,
-0.30945959364964915,
0.1970376489235818
],
[
-0.09270077298218327,
0.04221219863460437,
-0.844847937568314
],
[
0.8884224034946246,
0.4230081305742044,
0.2867950070965883
],
[
0.03802734597222392,
1.4156744205407665,
0.6552714139535553
],
[
0.3338046193466449,
-0.14815320210897098,
0.3442180140496571
],
[
-0.3074035829558061,
1.6401362104314856,
-0.053775824067143756
],
[
0.3366806315526393,
-0.4559664171065721,
0.22507456853487912
],
[
-0.5580327369021569,
-1.3394225195183844,
0.07235800610506733
],
[
-0.09966163600691857,
0.05831237845161195,
0.5671444940026638
],
[
0.04675535994359927,
-0.13794879629290316,
0.34355458957382856
],
[
-1.4661927260487155,
-1.1538672210595642,
-0.23208480117727842
],
[
-0.09036413942768665,
-0.6372691119940882,
-0.4358326200684302
],
[
1.3219371304901133,
1.2851357173233362,
-0.2544464542542844
],
[
-0.03410903699936795,
-0.525989286283374,
0.28222790521016916
],
[
-0.9434079396600062,
2.247825541716942,
-0.5532696831038378
],
[
0.542851371303371,
1.5708623346550041,
0.13054770474392702
],
[
1.1254546074471214,
-4.645254706840727,
1.1101126837862374
],
[
0.27939855236779076,
0.11331105771644336,
0.28817430599480726
],
[
-1.2485940259516077,
-0.9135931206045892,
0.3838380723784118
],
[
0.3957410047467048,
0.4470191528345826,
0.17680309356526897
],
[
0.9492595332545969,
0.30347504794408214,
0.63252583815227
],
[
0.5078471667802367,
0.06806522764343703,
-0.2947195423094064
],
[
0.34878276759346233,
0.3839719932147307,
-0.771122649113096
],
[
-2.532373217585689,
0.4870335558484638,
-1.1625559662797678
],
[
1.1176697673267368,
-0.46102096471426157,
-0.1500601243399252
],
[
-0.028681228088443655,
0.8863025276777823,
1.0180362515661359
],
[
-1.2433254254180346,
-1.5534241492180698,
-2.927924305905914
],
[
-1.0701686194840905,
0.15134556028319168,
2.0324320550643877
],
[
1.1777473892068286,
1.6424254417515278,
2.162438345745142
],
[
-0.6743793199694695,
-1.4903690955751323,
-1.601463298816081
],
[
-0.3478714746023378,
0.04542907698877161,
0.5101891419298098
],
[
0.2178283995699555,
0.14784630393397236,
-0.38565339019945355
],
[
-0.4125063478471079,
0.7003976744752319,
-2.4091028252379902
],
[
-0.01971452400227836,
0.021762749518579903,
0.9619081936568876
],
[
1.3872283314812366,
-0.48082897071208797,
0.6970530958075909
],
[
0.12158305783854516,
0.41269051178658217,
-0.7255749359235354
],
[
-0.5500857931129479,
0.30306433016798473,
0.0029005051745549433
],
[
0.3522445974023437,
-1.0860265200044914,
0.26384147916216627
],
[
0.04708618781146773,
0.29340816575184286,
0.3849722402267688
],
[
0.050862355388286803,
0.40445591643570944,
0.29706117187437703
],
[
1.595644617392887,
-1.2836683732644971,
3.2926001665053226
],
[
-0.5042051241251316,
0.8789568303473361,
-0.39006106329629453
],
[
-1.302126650977297,
1.1159128587457963,
-1.7955714025739427
],
[
1.2086442118835938,
-0.3361756562564921,
0.2687457981498924
],
[
0.3533309766145647,
1.639247143700466,
-0.9568387423730725
],
[
0.03379404615816568,
-0.8355387536987846,
0.5325052540311654
],
[
-2.1751291184884445,
-0.4099437210105403,
0.03196367771951382
],
[
0.663426598316593,
-0.2347974117313351,
-0.3922146186456192
],
[
0.33303865964713797,
1.0921612018113094,
-0.9509834861259231
],
[
0.05680336287621486,
-0.5225088683766995,
1.5889457619196259
],
[
-0.05313210063479692,
-0.316931151803874,
-1.1412976342239216
],
[
0.34996444924295644,
0.291751751540629,
0.47949120183121946
],
[
2.758197797226726,
-0.442650751210052,
-0.482656661550355
],
[
0.7556848951140498,
-0.7847311013598226,
0.5516260364749465
],
[
-2.4047444999897047,
0.030607421422980327,
0.2815878281035496
],
[
0.33319252915055136,
-0.07441299909307313,
-0.012241161733160111
],
[
-0.9476520832113952,
-0.3718477370382085,
-0.12165886603887044
],
[
0.7673037242854168,
0.9256049529397519,
0.729287725461165
],
[
-1.0730385771566946,
-0.581345226556458,
0.09183400598201048
],
[
1.0540469916526185,
0.36594647450070766,
-0.6349367343003658
],
[
-0.08813509697239179,
0.09701288513358387,
-0.024830016951246574
],
[
-0.24289658689851898,
0.32573886792491474,
0.33844068576980413
],
[
-0.010905096285056693,
-0.42679544121360047,
-0.26459523727617984
],
[
-0.024879726711235887,
0.09488382275281974,
0.4725303333642069
],
[
0.11719687901552482,
0.15226346019884282,
-0.6018066813359965
],
[
-1.837678908121957,
-1.9079345897541677,
-0.13016305547564097
],
[
-0.33057909049286044,
0.361544602871367,
0.04025827417657027
],
[
0.487354693741769,
0.9108229144308734,
-0.7532096113843433
],
[
0.8096802225476978,
0.5902385524190701,
0.7704155449204213
],
[
4.487556379097425,
-0.9691970708921765,
-1.1862716796944552
],
[
-2.4660290230318576,
0.6262213001527495,
0.5911627381648927
],
[
-0.7986082687646783,
-0.9227155336838632,
0.7031722507975433
],
[
0.35892343345890665,
-0.010351377233124048,
-0.1495215348186221
],
[
-1.945748040626547,
0.19269165043316505,
-1.1562990373212356
],
[
0.756422462453379,
0.6018050595373894,
-0.34394188378883617
],
[
0.3279427099156124,
-0.08615195292804473,
0.7194003377345584
],
[
-1.4812485519180782,
0.23249524139723834,
-0.059491300866563256
],
[
2.3690996904590618,
-0.6801627762534551,
0.17588901140707705
],
[
0.7041239554180525,
-0.21645411028790368,
-0.21094668358261068
],
[
-0.5422179038424167,
0.49713782648510063,
-0.04475482238130543
],
[
-0.6222875704874334,
0.389823287484075,
2.1133596994318915
],
[
-0.406862583934417,
0.31531902140227613,
-0.5735480950530061
],
[
-0.10476366748322054,
-1.2556252331303546,
-0.13115168594698526
],
[
-0.17022193549997908,
1.1181043249981302,
-0.9252194982144394
],
[
-0.06122749069818477,
0.7926762056593365,
0.3458117087372234
],
[
-0.47369714943351593,
-1.1869067880019866,
-0.12949476016171413
],
[
-0.14624123488704785,
0.2388205688956816,
0.6546258374258201
],
[
0.6292335652108451,
-0.517834823022066,
-0.18492742837997095
],
[
0.4277385633629576,
1.2289895066984715,
0.1673156805595572
],
[
-0.5518649606076562,
-0.29108499911228974,
0.004234929776081094
],
[
1.7258669229404575,
0.591751429290144,
0.2679763553929744
],
[
-0.5005869240864612,
-0.14724864665702617,
-0.5884798914248696
],
[
-1.0819097012494492,
-1.6778200289819836,
-0.28819448051640567
],
[
-0.2495588757112405,
0.1727615959267421,
0.06441222424204145
],
[
0.5648400134218935,
-0.6495332129256668,
-0.8335792998871103
],
[
0.06632329348822576,
-0.22996862610893543,
0.2725882771533143
],
[
1.8460836072891451,
0.6829566617752894,
1.2034042812663361
],
[
-0.7174738722861614,
-0.2512448795836173,
-1.31517930250106
],
[
-0.6670356471661435,
0.10432139266275069,
-0.03317439119675739
],
[
-1.7878954678627048,
-0.2162412111247876,
-1.1696280041432443
],
[
0.08838269881610472,
0.8220168091693681,
0.1358548828594667
],
[
0.00024195003883566133,
-0.22457117966253715,
-0.25749744111469275
],
[
-0.17714809584411753,
-0.37456568374506455,
0.2988290847398258
],
[
0.8258761837223726,
0.14881019109200472,
-0.6573100175237586
],
[
-1.368339248547176,
0.3354620621482505,
-0.6937015537462663
],
[
1.5098641107686293,
-0.3853828246670747,
1.0584089550632159
],
[
0.6852472019629994,
-1.507414841123962,
-0.055338941320234494
],
[
0.37989141186245706,
-0.07125787425834958,
0.4148240694883175
],
[
-0.3287154588559324,
0.8419494569208793,
0.18844599664985176
],
[
-0.037941793374563305,
0.26244484116877265,
-0.45068842320254354
],
[
0.11249149430760705,
0.12346476327807059,
0.568782096982719
],
[
-0.04400277314233419,
0.5785447232255426,
-0.1314317836278885
],
[
-0.8363714520436548,
-0.23079626041486656,
-0.35901656714871366
],
[
0.28447965284596277,
-0.2568073712496692,
0.5534820380392333
],
[
1.5545148278292826,
-0.4623899885931176,
1.509256597527665
],
[
0.08387108094578925,
0.12436745202893414,
-0.9580946730104729
],
[
1.607283384346794,
-1.8967577279146086,
-0.16908388186569778
],
[
0.12855983952410474,
-1.984746057555339,
0.2096900998719458
],
[
-0.4316791666243833,
4.292259224846734,
0.4129259202082176
],
[
-2.0660636383634334,
0.19594611043257057,
0.7291576223823054
],
[
0.6030247745411299,
0.4455067303936552,
-0.261070160042762
],
[
0.25281952357982795,
-0.8500167185745336,
-1.9998184551587905
],
[
-0.12034609081606527,
0.08241673576605371,
0.04065800127385241
],
[
0.17555577533154543,
0.9736108366183484,
2.4289632757401014
],
[
0.27550725341670257,
0.10383328298366139,
0.07978675802793722
],
[
0.5769256865741719,
-0.7098165365572712,
-0.07170558047146988
],
[
-2.023645294431724,
-1.5476383037743913,
-1.1609364670348348
],
[
-0.3398018319524062,
-1.0283516036453022,
-0.592845125644067
],
[
-0.42166654665701525,
0.7451032551323876,
0.12397359170647884
],
[
0.23480245944344263,
0.32739397326846087,
0.3539237303997493
],
[
-0.3229404190536442,
-0.008821743590536292,
-0.28755064279623754
],
[
2.6750283836386837,
-1.383969231940514,
2.0269402259255638
],
[
-1.730521781546805,
1.4768912607024614,
-1.6637180193366858
],
[
-0.34430480748652037,
-0.7796643140706994,
0.19610681815729186
],
[
-0.3914222693439459,
0.7831115095961768,
0.2039072721709774
],
[
0.01538414756857819,
-0.06529761471480929,
0.06198518357861747
],
[
1.7535356942679536,
0.5862730153646302,
0.2555809758506598
],
[
-1.0441648883771777,
0.07316029300491675,
-0.3187900296116636
]
] |
[] | null | null | null | null | null | null | 4.906872
| 1.336169
| null |
CO_1041848391609419400945746
|
10418483916094194009457468969793880207273805578256244458974595355646195164653575777338377908808065435068968512977709135915985001106928114165023505387127960
|
3373527708526697003955970835761912649397405591657021723975092787010681574316604190631016347225246261638588004205333926596735715135601141480423621908043168
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.206754438,
-9.7951066491,
-17.932876952
],
[
9.5684124746,
-9.7514780012,
-17.0652730545
],
[
10.1502770178,
-8.9566874605,
-18.4862127559
],
[
11.2358615148,
-9.8882009338,
-17.7297075406
],
[
9.8744888113,
-10.8077280325,
-18.975229791
],
[
8.8778245718,
-11.1735397545,
-18.7777478755
],
[
9.696004102,
-10.223014702,
-20.3901520353
],
[
8.7416597209,
-9.6299232669,
-20.301193412
],
[
10.5941768698,
-9.5780702545,
-20.6899555289
],
[
9.4200380072,
-11.2511803483,
-21.5311255692
],
[
8.3514525967,
-12.1489814083,
-21.3888399177
],
[
7.7823808982,
-12.192723241,
-20.4693616622
],
[
7.9993440903,
-12.9493036784,
-22.4425617032
],
[
7.0856964725,
-13.4998752735,
-22.3858623917
],
[
8.7267355881,
-13.0329322575,
-23.6221019781
],
[
8.1858368491,
-13.8594835782,
-24.5674529242
],
[
8.658477699,
-13.7898994365,
-25.4219349971
],
[
10.3013481544,
-11.4799007501,
-22.5699527621
],
[
11.2082853464,
-10.9194239103,
-22.6561571046
],
[
9.9472341639,
-12.2866788531,
-23.6658644956
],
[
10.5765565401,
-12.3420611465,
-24.5460704848
],
[
10.9516758215,
-11.8829115636,
-18.7547889377
],
[
10.6976813078,
-12.9350442779,
-18.2866969343
],
[
12.1897576657,
-11.3339459003,
-18.9509207761
],
[
12.2289736573,
-10.7014649586,
-19.7517704869
],
[
13.3688441363,
-12.1675579944,
-18.7394523041
],
[
13.0691014575,
-13.1652508834,
-18.9433919487
],
[
14.5177413186,
-11.8121961062,
-19.6916400988
],
[
14.671988128,
-10.7180540678,
-19.6433767766
],
[
15.4001045539,
-12.2946671371,
-19.2210821244
],
[
14.1844391332,
-12.1411788616,
-21.1895917118
],
[
14.1810443347,
-11.1889351596,
-22.212201601
],
[
14.3173799463,
-10.1239998423,
-22.0094939357
],
[
13.9176833127,
-11.4698960172,
-23.5353581503
],
[
13.8411745847,
-10.6421699367,
-24.2578819529
],
[
13.5172502951,
-12.7127341583,
-23.9306933895
],
[
13.179135805,
-12.7534431332,
-25.2820100147
],
[
13.1336245177,
-13.6520972804,
-25.6380377131
],
[
13.8871621323,
-13.4163666359,
-21.6259983274
],
[
13.8754419522,
-14.1407217769,
-20.8150134868
],
[
13.3937758235,
-13.7230843911,
-22.9344449778
],
[
13.0438650162,
-14.6909730258,
-23.2435784443
],
[
13.8207578921,
-12.0031261051,
-17.2979820914
],
[
13.9245166885,
-10.8717721794,
-16.8355333329
],
[
13.9816511283,
-13.094609329,
-16.6597650458
],
[
13.6259771282,
-13.9357416204,
-17.1235494516
],
[
14.79876545,
-13.4290842354,
-15.4394887596
],
[
14.1904978169,
-13.0645435093,
-14.606799749
],
[
14.6595671582,
-14.997919033,
-15.18146662
],
[
15.130452364,
-15.6316533816,
-15.9219204545
],
[
15.0694046999,
-15.2288010214,
-14.1680481833
],
[
13.1996426387,
-15.4275075471,
-15.0206836814
],
[
12.7649430841,
-16.433991026,
-15.6228655535
],
[
12.4859527623,
-14.613205276,
-14.394588021
],
[
16.2115509851,
-12.8105943939,
-15.5999755467
],
[
16.9642884788,
-13.1646175772,
-16.5586041335
],
[
16.4941463226,
-11.8081867361,
-14.7931571186
],
[
15.6408651563,
-10.7773915029,
-14.0400310348
],
[
15.1150128087,
-10.2888227469,
-14.8744949316
],
[
14.9368412536,
-11.2707085149,
-13.3473225085
],
[
17.8798157309,
-11.3373100497,
-14.882387134
],
[
18.0879432823,
-11.2085868155,
-15.9850956444
],
[
17.8964782955,
-9.9752645045,
-14.1715862443
],
[
17.9508503189,
-9.1664803078,
-14.8732887183
],
[
18.8237162968,
-9.9523043695,
-13.5657453454
],
[
16.6149109755,
-9.8537504458,
-13.3576262884
],
[
16.2098204432,
-8.8485485645,
-13.3579879251
],
[
16.7850666533,
-10.2631586776,
-12.3626315945
],
[
18.8285842834,
-12.377779832,
-14.3518176319
],
[
18.8560827234,
-12.6619386092,
-13.1402457631
],
[
19.7438286829,
-12.929108273,
-15.1785759992
],
[
19.2922916134,
-12.9928117508,
-16.1104301998
],
[
20.8426948813,
-13.8108055866,
-14.7525755184
],
[
20.4556362244,
-14.3993216042,
-13.9464018036
],
[
21.2798983059,
-14.6139032111,
-15.9600149707
],
[
20.3295187095,
-15.1486928246,
-16.1783487186
],
[
21.5020234476,
-13.9680320164,
-16.7669055067
],
[
22.3620407769,
-15.5447349133,
-15.62583871
],
[
23.1249585448,
-15.7994746022,
-16.3316997194
],
[
22.9830222298,
-15.0913604331,
-14.8622974441
],
[
21.8184248069,
-16.7935703384,
-14.9043926974
],
[
22.8158655296,
-17.4995082356,
-14.5460248967
],
[
20.6424838918,
-16.9966835591,
-14.7099291106
],
[
22.0204972027,
-12.9192371968,
-14.2544819916
],
[
22.9077185722,
-12.4068879861,
-14.9423116828
],
[
22.0500470101,
-12.8073056548,
-12.9057832554
],
[
21.3993201208,
-13.1816956069,
-12.25137317
],
[
23.1295333856,
-12.0835010699,
-12.2573807773
],
[
23.3569365893,
-11.1729424158,
-12.8181135955
],
[
22.892157426,
-11.7873690047,
-10.7741697671
],
[
23.8339355862,
-11.8699116655,
-10.2135048505
],
[
21.9501377997,
-12.7689792305,
-10.3549010456
],
[
22.1272920091,
-13.0081140955,
-9.4162711129
],
[
22.3802906217,
-10.3617976103,
-10.5439050128
],
[
23.1410290288,
-9.6215563384,
-10.7732424971
],
[
21.4316512239,
-10.3715760446,
-11.1043867839
],
[
21.9216003572,
-10.3688900683,
-9.5573366817
],
[
24.414566143,
-12.862345802,
-12.2722413083
],
[
25.5711362765,
-12.4187942816,
-12.5139183517
],
[
24.3380643619,
-14.1809538138,
-11.9680553661
],
[
23.4034270831,
-14.5792486023,
-11.8360788236
],
[
25.5020983145,
-15.1049807401,
-11.8242715765
],
[
26.3318485708,
-14.6816352782,
-12.3389070483
],
[
25.1984989195,
-15.9902090149,
-12.4148338249
],
[
25.9152433671,
-15.4097495744,
-10.4050993523
],
[
26.9935668247,
-15.8363745694,
-10.1142153844
],
[
24.9661072706,
-15.19290262,
-9.4480929298
],
[
24.0705308772,
-14.8624708941,
-9.7388314166
],
[
25.3349126237,
-15.0754370453,
-8.07350086
],
[
26.3696476637,
-14.7385809784,
-7.8727243618
],
[
24.1859734568,
-14.2254464144,
-7.3944782739
],
[
23.3798396776,
-15.0080985621,
-7.3147591536
],
[
23.7606152396,
-13.1638713863,
-8.2520364151
],
[
24.2877474122,
-12.3429331315,
-8.0585044101
],
[
24.3628433473,
-13.8540787447,
-5.9401097211
],
[
23.5530410894,
-13.1293083215,
-5.6612652555
],
[
24.2056058525,
-14.8258380885,
-5.4139360774
],
[
25.3623401402,
-13.4237120784,
-5.7083313339
],
[
25.1870391441,
-16.3522230537,
-7.2198328616
],
[
25.4967811499,
-16.3552000941,
-6.0215520993
],
[
24.6832594323,
-17.3551271577,
-7.9119732818
],
[
24.7535743243,
-17.3377860125,
-8.925994997
],
[
24.2095500046,
-18.571963512,
-7.2722215035
],
[
24.2238826323,
-18.3506662071,
-6.2096109838
],
[
22.8070126011,
-19.0406815838,
-7.7701498008
],
[
23.0852416368,
-19.5114954888,
-8.6864573278
],
[
22.5992398594,
-19.8530434526,
-7.0730036012
],
[
21.8814084905,
-17.9007140134,
-7.8552093421
],
[
21.000560529,
-17.494319424,
-6.9027355955
],
[
20.9478147834,
-17.7318600995,
-5.8417215552
],
[
20.1781025451,
-16.4513308116,
-7.3862371667
],
[
19.2452228597,
-16.3337277467,
-6.959981822
],
[
20.4595512248,
-16.311097773,
-8.7491131705
],
[
21.4890531229,
-17.1691813828,
-9.090228505
],
[
21.9455353388,
-17.1772679796,
-10.4151375512
],
[
22.6636720735,
-17.9102113517,
-10.7731885053
],
[
21.3385583158,
-16.4742904935,
-11.4156333221
],
[
21.6685597413,
-16.6828055259,
-12.4204618641
],
[
19.7726364238,
-15.6204408761,
-9.7803057352
],
[
18.8102743088,
-15.1962253554,
-9.5275584855
],
[
20.2637653672,
-15.6236624055,
-11.0823652358
],
[
19.7013088755,
-15.1024608663,
-11.8811429203
],
[
25.0794368827,
-19.8010546526,
-7.6167218007
],
[
24.7470815778,
-20.8713304171,
-7.0907790053
],
[
28.4349516549,
-20.0749451006,
-7.7106044842
],
[
29.2091025972,
-20.9630651384,
-7.3270244645
],
[
28.6192194691,
-18.8878010846,
-7.5546502278
],
[
26.1848702247,
-19.5507074721,
-8.388451474
],
[
26.4940864228,
-18.6010782372,
-8.2573540477
],
[
27.2732162309,
-20.4453975441,
-8.6231289039
],
[
26.9500036213,
-21.4805007621,
-8.4841052852
],
[
27.7674265687,
-20.2431410182,
-10.2015051354
],
[
28.468200832,
-19.4088307232,
-10.1697586289
],
[
28.2738251456,
-21.1357904711,
-10.5034850317
],
[
26.6633204563,
-19.9561035541,
-11.1151784179
],
[
26.3311417964,
-18.7914960836,
-11.7985873484
],
[
27.1184654511,
-18.0460830303,
-11.8313142176
],
[
25.174107742,
-18.7431603226,
-12.6431094779
],
[
25.0235740237,
-17.8239524831,
-13.1944768191
],
[
24.2593898024,
-19.8178373563,
-12.8131266421
],
[
23.1728519641,
-19.8870598312,
-13.5169872156
],
[
22.9821384222,
-18.9354688625,
-13.9326029981
],
[
25.8303413451,
-21.0790501619,
-11.409063272
],
[
26.1184859489,
-22.0386415483,
-10.9845428375
],
[
24.664441155,
-21.0380598304,
-12.1711859784
],
[
24.2872839703,
-22.0265556697,
-12.3714672575
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_98035",
"chig_aimd_val_156414"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879566901998592133032021
|
4879566901998592133032021432687169995263518800757077223983168592993905834851983161245988264832918982614483121784337731419360728435292143541022045314024923
| 2025-04-16T16:03:49
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.684091
|
[
[
0.24430748910046657,
-1.8132968314017504,
-0.8918891504009605
],
[
1.1296274462825722,
-0.3290240169254785,
-1.3064615635490475
],
[
-1.0353044529168534,
0.8180653594494731,
0.4564296582999737
],
[
0.3181245125802498,
0.6486952328507692,
0.7845937328408944
],
[
-1.2429691549042334,
0.7512330824279387,
0.04359884460704988
],
[
0.6707937382192265,
0.27216368701262167,
0.6272499095924408
],
[
2.426027360388913,
0.3245145433123818,
-1.0572401580050041
],
[
-0.6184679626539651,
-0.4441649124585463,
-0.030884245574144813
],
[
-0.43227938721389303,
-0.2942939752799555,
0.6457811573580039
],
[
0.47430410484106666,
1.6335971184478508,
-0.7717038190112501
],
[
-2.4126412714253616,
-0.05391907568773044,
0.8433123990549589
],
[
-0.22903187686618517,
-0.4685401346306132,
-1.2910544740609122
],
[
0.6093297615285198,
-0.7370004907833871,
1.1429481299586752
],
[
0.34722839607983974,
0.23155836970325103,
-0.5276135475208616
],
[
1.1514166262203975,
1.0227708830717526,
1.08771355246726
],
[
-1.0725484293447918,
-0.4324883026300951,
-1.1732634562006543
],
[
-0.3161915626585633,
-0.17925847216609872,
0.16678161901288854
],
[
-1.726565597045742,
-2.1810401118175875,
0.14163107370338374
],
[
0.6545012854697094,
0.5766215095377757,
-0.5853850343679128
],
[
1.3091099307418395,
0.9237930120517157,
-0.2031494513970304
],
[
0.29303607725934566,
-0.01754571394994843,
0.8106793294026614
],
[
0.9465790566262964,
0.04090760315443812,
0.4735134018282478
],
[
0.04156672823127476,
-0.1074872061299046,
-0.8610427096054195
],
[
0.0900992991709273,
-0.267776689126882,
-1.1803213332588436
],
[
-0.1888966416926627,
0.7343169283839115,
0.3346557479632694
],
[
0.028417008251285653,
-0.5639329626858502,
-0.3793900856131757
],
[
-0.4557544621785511,
-0.8755692223149747,
0.44439310714174657
],
[
1.7002101016305533,
0.5594647442551052,
1.1274480265108313
],
[
-0.4560172153220024,
-0.317239601027876,
-0.4796267499084226
],
[
-0.05113061883740803,
0.3604886432675826,
-0.34963826091640515
],
[
0.4833301052585177,
0.3336847640757619,
-1.6676589164810804
],
[
1.7619223550073464,
-0.3789243709047845,
0.785494990272853
],
[
0.38425928830723743,
0.13050329576193526,
-0.11085182598335255
],
[
-4.096925795097333,
-0.5059933584536633,
1.5942666681794149
],
[
0.4814896522802052,
0.18828189022301603,
-0.949977881191977
],
[
0.7337482158582794,
-0.09810031742644404,
0.07565913091036602
],
[
1.9806215978431012,
0.4833979269170448,
-0.5158516653720259
],
[
-0.2394628610091235,
-0.1409942565208099,
0.053631361539879
],
[
1.032901815424416,
-1.1282003914018806,
0.6059656695759608
],
[
-0.18227792647238197,
0.29915764862037697,
-0.17997379419735288
],
[
-1.793312941889217,
0.2007547569081736,
1.2028359714692172
],
[
0.1267911565764315,
-0.034380541324564674,
-0.5677155412652167
],
[
0.5929637999407965,
1.0519451379367402,
0.8343532107536136
],
[
-0.49797285412461456,
-0.12543112878179505,
-0.08681568761367388
],
[
-0.29441111213337456,
0.10865727395984358,
-0.09319671681930897
],
[
0.8051490968347415,
-0.7893011801718727,
-0.6805509412328156
],
[
1.1208815789208262,
-0.10565378185260221,
0.7530331537093911
],
[
-0.4097780390444537,
-0.06125681913004184,
-0.9616542189065678
],
[
0.2127816752357481,
-0.2172316048939463,
0.3332328128864218
],
[
-0.8403903315781183,
-0.28707782319495534,
-0.6733338503549976
],
[
0.1679438472425139,
-0.6004921183251295,
-0.3120253987761044
],
[
1.1288544878145799,
2.1878431433611043,
1.2045582045809469
],
[
-1.2980526955975205,
-0.9424458538957288,
-0.678255696196462
],
[
-1.609100767512035,
-0.013023426495172814,
1.2578870435367
],
[
-1.4448247429917456,
1.4613103557649567,
0.8358527812569216
],
[
0.19895154543277407,
-0.9192661503629495,
-1.1298207532477509
],
[
0.3178099734480556,
-0.7168290658406509,
0.3110307654730031
],
[
-0.2575191394739086,
-0.2950982540532619,
0.23840348637639308
],
[
0.16002603596318246,
0.7493799788762635,
-0.08617533295091685
],
[
-0.23011996767458714,
-0.39103697244467245,
0.1506614905287865
],
[
1.4835545835478519,
-0.42379528250114706,
1.4112518791426019
],
[
-0.10892410881119853,
-0.03205391611784783,
0.4569512216570414
],
[
-0.0555192902233882,
-0.9787697290068867,
0.5209479416401837
],
[
0.5949019744485996,
0.19955912125992614,
-0.27563395779344785
],
[
-0.7898171760793599,
0.47015083371330607,
-0.15750803035741764
],
[
0.4740572785218555,
-0.9532908021331172,
-1.167937657333658
],
[
0.646127716128133,
0.786819196998927,
0.13321713354950165
],
[
-0.6582109538613622,
0.02450561369161848,
-0.279126835793783
],
[
-2.629733475109844,
-1.4433750237476342,
1.0447327655132588
],
[
0.5883973892235823,
1.3636706862868262,
-0.9633369764605919
],
[
2.3744528530958435,
0.7802469370568671,
0.5596171361802573
],
[
-0.11963492940573425,
0.24373948407087115,
0.09992361906814537
],
[
-0.7876934879473355,
0.8176271826637386,
-0.04934274097803322
],
[
0.24191446266957306,
-0.8944358177596249,
-0.029521499362044505
],
[
-0.8430022273502216,
-0.9149772767352136,
0.49715363630038073
],
[
0.7177396676625704,
0.7974221108421831,
0.38778880643885444
],
[
-0.19689236733359772,
0.6558342188872814,
-0.9886362075044725
],
[
-0.41900792077169224,
1.0673965819840951,
-0.12911433137940045
],
[
-0.006756565380741568,
-0.6425347981882179,
0.2094276569382952
],
[
-0.46486000691962853,
-0.21309974640584828,
0.7142406562158252
],
[
-0.24824556986640786,
-2.0892800527770983,
-0.49427325938806804
],
[
0.6419258917242892,
0.764162284056725,
-0.2659418144827045
],
[
0.27565454320697524,
0.47524271262148243,
-0.3887131200781915
],
[
0.9857631341281687,
0.5170581012193863,
0.5614211449492674
],
[
-2.0824730565346377,
0.24167590861171326,
-1.5420642282213088
],
[
1.000150338146972,
-2.068589723029709,
-0.7582301665286111
],
[
0.6408619129250434,
-0.18829230402044755,
0.7184490848230572
],
[
0.04318041512415319,
0.27810776122375463,
-0.5477246938012768
],
[
-0.03255554985579123,
0.02805175798009638,
0.22568587504305512
],
[
1.5096924831146963,
1.8820476444737941,
0.47161750837204924
],
[
-0.08783374175672633,
0.06278013700993335,
0.3622129498869273
],
[
-0.3858099890048852,
-1.323144921464498,
0.8908487747579523
],
[
-0.10005953994133708,
0.32808491934011436,
-0.3771517967289098
],
[
0.9095388417780467,
0.4714656878860035,
-0.40793629080416643
],
[
0.02088245029613721,
-0.879510320823626,
-0.5557657753804371
],
[
-0.813308950671621,
-0.634870594305495,
0.22162012389616473
],
[
-1.1124969835256329,
0.44661496306999243,
0.6325439881467483
],
[
3.4741687955473157,
1.569461073447125,
0.2871784046411172
],
[
-3.0192327021977547,
-0.7296184281566579,
0.062283036688901595
],
[
-1.7313652664850956,
-0.8212421663165809,
0.517109329374716
],
[
-0.6813432089003307,
0.5394824955891488,
-0.27163276838103884
],
[
0.2388502102584779,
-0.9987677194596583,
-0.45927970540142365
],
[
-0.23735419084104606,
0.9680432972401889,
-0.6789105028263366
],
[
0.4945412697712992,
-0.22408273256226113,
0.4787884705082788
],
[
0.5323735808553322,
-1.0371170768106788,
2.0881497217341707
],
[
0.12967122872122075,
1.6612764341874318,
-2.429085993648794
],
[
0.4871762577990528,
-1.1452026395501502,
-0.24124581360762792
],
[
-0.10557438719159892,
0.15192821320188402,
-0.3215328366407915
],
[
0.7005715334628188,
0.24702832021424126,
0.6295934929349281
],
[
-0.8589063981114184,
-0.22777207949083086,
-0.18345509647407332
],
[
0.04892683943289819,
0.577342722834104,
2.6098538052057836
],
[
0.7569264608607679,
0.4405364754964535,
-1.0396123609091132
],
[
-0.0321198792387095,
0.05455937048543821,
-0.3235198011637364
],
[
-0.6970108936690057,
0.010853987859825725,
-0.6342376683511225
],
[
0.8316824649169553,
-0.8075268168609963,
0.39359032291974433
],
[
0.03787596631063176,
0.0220718572581237,
-0.03722559241554056
],
[
-0.010991440734050612,
0.5442119705371139,
-0.21219438005459995
],
[
-0.618089699897979,
-0.10321310828478004,
-0.13978243826129375
],
[
-3.851129454058513,
0.5739316994040687,
-1.6197835358887183
],
[
3.7303283290030715,
0.6146253611993061,
-1.2998355094179561
],
[
-1.18379288841709,
-1.0485985265785631,
1.260868929803438
],
[
0.38375870492879455,
-0.19812145665982353,
-0.04709217975867029
],
[
-1.586485455336787,
1.284748297935953,
1.5622742851687839
],
[
1.1970185934714137,
0.14785185233558273,
0.2874951669435497
],
[
0.19401160401960346,
-1.3973083785420344,
0.722038712906402
],
[
0.04534067263785565,
0.9001825549993092,
-0.34676549502876347
],
[
-0.29881976756125106,
-0.26089700310893454,
-0.3627251389215096
],
[
1.7850316844535894,
0.511837264831702,
0.314648579109992
],
[
-0.5123230261681775,
-0.8733301905598703,
-0.2599990899563183
],
[
-0.1036741453559137,
0.3224172230134151,
-0.49184775344681586
],
[
1.87818930123232,
-0.7139068813548504,
1.6832888889898643
],
[
-0.9363502285912715,
0.18912129889567988,
-0.3381636956291849
],
[
-0.8378006783929512,
0.5156633680230145,
0.28032783480621587
],
[
-0.757693451871805,
-0.46461047578864645,
-0.8207246329657834
],
[
0.08023356898645734,
0.5730370026372806,
0.22293518215425734
],
[
-0.05197690110618166,
-0.4344671799291136,
0.3848196632641916
],
[
-0.8276250350119112,
1.5296655751492554,
-0.4061178572794249
],
[
0.17014205375516595,
0.09348782966927485,
-0.07959770692353293
],
[
-0.0646768386442968,
0.7115323967623938,
-0.4101810859308308
],
[
0.03523729997695769,
0.16476924993995132,
-0.6853011621414857
],
[
0.5966047051599657,
-2.6389403115142582,
0.9282258883342925
],
[
-0.11177448789155799,
0.3891406980290696,
-0.8183563852230038
],
[
-2.168317469098974,
0.532363588834384,
0.25829259863140375
],
[
0.8779323652017362,
-0.3210471732653058,
0.052463617562306504
],
[
-0.16309073464100846,
0.06538881911734716,
-0.13561024433569183
],
[
0.15376514230570637,
0.3650447381483549,
0.2963371993435057
],
[
-0.49173269282215043,
-0.5954885077109391,
-1.1075868739549608
],
[
1.6433265604054177,
-0.5804640565696626,
-0.4930427115315514
],
[
0.41958320484704925,
0.41230538359790214,
0.4833144369424448
],
[
1.4645606170474985,
-0.8521530899335841,
0.0279436879605006
],
[
-0.06953677041913997,
-0.18492876173788614,
-0.17824303575838182
],
[
-1.509906220388502,
-0.7203933655658842,
1.1606510059897461
],
[
-0.16530695781234722,
-0.14225499541012065,
-0.16984814085357816
],
[
0.3226072863813795,
-0.35022017640653624,
-0.14444376229296085
],
[
2.1185210326817563,
1.908632477450396,
-0.042705317929860744
],
[
-1.7947379722427883,
-0.9703579385525007,
0.13953155472442627
],
[
0.3724937326212884,
0.0591699643301401,
-0.11259050293565671
],
[
0.8201597926203826,
0.36480449426342304,
-0.5016936274829039
],
[
-0.13597712456890396,
0.19625641547309944,
0.17628170708221047
],
[
0.8686030313008557,
1.2156654569739171,
1.500074213274732
],
[
-0.9950290083557017,
-0.5843453852689114,
-1.2364855333310092
],
[
-0.008223903997303739,
-0.13037051236155214,
0.29107456354574934
],
[
-0.5372178960157359,
-0.00460312976151541,
-0.355060692857451
],
[
0.3750442122951347,
-0.6706559588083694,
1.0032666976411655
],
[
-1.0955510438984633,
-1.1721642141662594,
-0.7934987459938038
],
[
0.5946982482437124,
0.411034290776209,
0.29442278853911763
]
] |
[] | null | null | null | null | null | null | 4.425214
| 1.313748
| null |
CO_8188031047515142661772530
|
8188031047515142661772530113238973609638362825602513774041766503952945096192594939581355484812555477098350913746532581519270849740067126631570978845724050
|
12387150656875924100350770104392891247900422904848302412720976126695308866687337594634045158403753855808939489459053295397306179028667258417770218094055760
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.6673769516,
-9.5146474523,
-15.3049256955
],
[
15.6392235412,
-9.5586988412,
-16.6005096026
],
[
15.3687131187,
-10.10189767,
-14.8107270405
],
[
14.6879876131,
-8.5360088449,
-15.1126069399
],
[
13.2757957948,
-10.0025244071,
-15.4648197984
],
[
12.5720073647,
-9.7588359023,
-14.6590840536
],
[
12.7084708517,
-9.2183369967,
-16.6733809915
],
[
12.6473316527,
-8.1564644597,
-16.3464575812
],
[
13.5352424007,
-9.1264100186,
-17.4389230033
],
[
11.5371063821,
-9.7521464392,
-17.4196914901
],
[
10.4801264241,
-10.293528878,
-16.7600012182
],
[
10.5092894483,
-10.293522631,
-15.6322194573
],
[
9.2783405613,
-10.5911356579,
-17.4740191433
],
[
8.4336998533,
-11.0075819592,
-16.8936212587
],
[
9.2625189742,
-10.5115257138,
-18.8674329791
],
[
8.2492452375,
-10.845826325,
-19.6642543316
],
[
7.5554666789,
-11.2613831938,
-19.1451469574
],
[
11.4508712129,
-9.445294863,
-18.7991591357
],
[
12.2951194505,
-9.0221393891,
-19.2802073275
],
[
10.3347334495,
-9.9178470245,
-19.5305364124
],
[
10.222225321,
-9.7947198123,
-20.6283457048
],
[
13.1483199978,
-11.5296532947,
-15.4524299234
],
[
12.8365678168,
-12.1017296839,
-14.4142254739
],
[
13.6075334776,
-12.0752490763,
-16.6108017911
],
[
13.7229430939,
-11.4811216786,
-17.4242559835
],
[
13.7724327782,
-13.4533289057,
-17.0381490824
],
[
13.9818167114,
-13.9739419156,
-16.1171870023
],
[
12.5165579948,
-13.9524630067,
-17.9040956655
],
[
12.5936671768,
-13.2808479527,
-18.7617254243
],
[
12.7323726735,
-15.0001726786,
-18.1694880752
],
[
11.1742917134,
-13.8729319716,
-17.1917521762
],
[
11.1148286872,
-14.1933526296,
-15.8619540354
],
[
12.0090224368,
-14.3047412239,
-15.2670943415
],
[
9.9771245725,
-14.4828627671,
-15.2086905215
],
[
9.8932252016,
-14.74577914,
-14.1274928064
],
[
8.7439775303,
-14.4245251961,
-15.9161713771
],
[
7.5292452484,
-14.7796385041,
-15.277325642
],
[
6.8379941563,
-14.4148811814,
-15.8464956811
],
[
9.9825321363,
-13.6820132771,
-17.91214726
],
[
10.0303287965,
-13.4891484044,
-18.9739683673
],
[
8.8090933445,
-14.0336001436,
-17.273930154
],
[
7.8242580764,
-13.9239673266,
-17.7274904671
],
[
15.1913344671,
-13.6080737461,
-17.7771421735
],
[
15.4808925645,
-14.4746545142,
-18.5816700084
],
[
16.1159172981,
-12.6853240465,
-17.2817910796
],
[
15.7217780745,
-11.9634843479,
-16.651426163
],
[
17.5226319162,
-12.595364017,
-17.7529383026
],
[
17.5615044118,
-13.0104225406,
-18.73347876
],
[
18.2162552508,
-11.1745386388,
-17.7303380892
],
[
19.2603394089,
-11.2095446077,
-17.3237857426
],
[
18.1803938391,
-10.6305544918,
-18.681348251
],
[
17.5105998786,
-10.2137593764,
-16.8521550442
],
[
18.0484254895,
-9.6416374191,
-15.8971092181
],
[
16.330425696,
-9.8687158078,
-17.3844755201
],
[
18.5208183251,
-13.4549664681,
-16.8787613599
],
[
18.6063387399,
-13.1640789532,
-15.6790439184
],
[
19.2219498034,
-14.4158070905,
-17.5389892681
],
[
19.0725092984,
-14.7770254773,
-18.9780270759
],
[
18.0401380172,
-15.1341919001,
-19.1794553106
],
[
19.3904156648,
-13.9406310521,
-19.62504728
],
[
19.4565699578,
-15.6530775112,
-16.7584421337
],
[
18.5886854064,
-15.8187439712,
-16.1339151255
],
[
19.6054652544,
-16.769715906,
-17.778431608
],
[
18.6429912374,
-17.3273812168,
-17.822936839
],
[
20.4191367175,
-17.4842800626,
-17.4950620325
],
[
19.9248985937,
-16.0308551972,
-19.055571382
],
[
19.5993891985,
-16.6957327535,
-19.8925618648
],
[
21.0203806562,
-15.8303019939,
-19.082963619
],
[
20.6883788076,
-15.7582701485,
-15.7409540131
],
[
20.5766379265,
-16.6742515883,
-14.8990860977
],
[
21.6276003501,
-14.8357743206,
-15.8457518828
],
[
21.6899925075,
-14.3807375279,
-16.7505359583
],
[
22.9219699675,
-14.7584432979,
-15.0158027044
],
[
22.9668164845,
-15.65042186,
-14.418903879
],
[
24.0960723827,
-14.520776179,
-16.0441335518
],
[
23.9887523626,
-15.393784029,
-16.7403092946
],
[
23.7099201138,
-13.6363297205,
-16.5146269526
],
[
25.5608887265,
-14.1833713436,
-15.7120868191
],
[
25.6633021991,
-13.0768056883,
-15.6301431917
],
[
26.0275750417,
-14.6170959111,
-14.8382463641
],
[
26.5132068467,
-14.6844594894,
-16.8145955618
],
[
27.6661195828,
-14.2435712251,
-16.7644248031
],
[
26.0445777715,
-15.6496956549,
-17.4895329406
],
[
22.8003300977,
-13.6574453491,
-13.9318883375
],
[
23.659710376,
-13.630159548,
-13.0068196401
],
[
21.8124161193,
-12.6915935836,
-14.0873789132
],
[
21.0994058743,
-12.7722597572,
-14.8318096746
],
[
21.8744280725,
-11.5131956652,
-13.2936195615
],
[
22.928365314,
-11.2184793983,
-13.2157091828
],
[
21.1600369404,
-10.3978149014,
-14.0649766382
],
[
20.1699151063,
-10.7030560035,
-14.4246670445
],
[
21.9988297992,
-10.0404135761,
-15.219323295
],
[
21.4526193837,
-9.3972807525,
-15.6769655333
],
[
21.1882386509,
-9.1603756817,
-13.125255222
],
[
22.2141849042,
-8.7637164636,
-12.961003827
],
[
20.7192568355,
-8.2372750483,
-13.5028093838
],
[
20.9458832412,
-9.481652449,
-12.1302913298
],
[
21.258712944,
-11.7786498048,
-11.911526108
],
[
20.139843311,
-12.1136043235,
-11.754810822
],
[
22.1369783152,
-11.4361175716,
-10.8137982463
],
[
23.1087369519,
-11.7896216901,
-10.8922108163
],
[
21.505807948,
-11.8279029252,
-9.4994099666
],
[
20.4235699361,
-11.9495869762,
-9.5724391562
],
[
21.6904268459,
-11.0746236685,
-8.745646552
],
[
21.7063538425,
-13.3309220909,
-9.1564579221
],
[
21.4845708951,
-13.8643549214,
-8.0286611616
],
[
21.9872503941,
-14.056259525,
-10.2672630234
],
[
22.5550114284,
-13.6622825456,
-11.0026999233
],
[
22.1420077142,
-15.5129284403,
-10.1532108196
],
[
21.3771019256,
-15.7792489068,
-9.4451734146
],
[
21.8862835053,
-16.3465858347,
-11.4540204409
],
[
22.6210005837,
-16.083909552,
-12.1782714104
],
[
20.5785477761,
-15.9889034766,
-11.8181980532
],
[
20.5286896484,
-16.3715679434,
-12.7015440178
],
[
22.0532161681,
-17.7952381143,
-11.0571514463
],
[
21.4656626393,
-18.0205116369,
-10.1591496191
],
[
21.799363816,
-18.5641985845,
-11.8039488155
],
[
23.1245277887,
-17.9594603016,
-10.7926523614
],
[
23.4663494728,
-15.8568773819,
-9.3394147511
],
[
24.5665806482,
-15.593859834,
-9.6824522546
],
[
23.104367998,
-16.4624238161,
-8.2318194788
],
[
22.1196167566,
-16.4194028077,
-7.9883996903
],
[
23.9499831248,
-17.3121112487,
-7.4541635802
],
[
24.7454151687,
-16.6776882232,
-7.1306383751
],
[
23.0876605956,
-17.6153867508,
-6.2119272243
],
[
22.6803008621,
-16.7545874089,
-5.7009110912
],
[
22.2215531972,
-18.1853928269,
-6.5355565305
],
[
23.7956605259,
-18.405550867,
-5.1492743142
],
[
24.4689276473,
-19.5709837925,
-5.3220980449
],
[
24.4812670279,
-20.3099332395,
-6.1117203876
],
[
25.0967238223,
-19.9745103872,
-4.1752381393
],
[
25.9886318774,
-20.4988503366,
-4.2106123244
],
[
25.0349547665,
-18.9645423247,
-3.2156259789
],
[
24.2753385907,
-17.9237049033,
-3.8347058181
],
[
24.0246198714,
-16.7356276503,
-3.1728884952
],
[
23.5578785139,
-15.8909241346,
-3.7029169383
],
[
24.4576995016,
-16.615799884,
-1.8527063862
],
[
24.1991111698,
-15.7163042834,
-1.2969844117
],
[
25.3760196293,
-18.8676276748,
-1.8400092346
],
[
25.7912234976,
-19.67108657,
-1.2150624649
],
[
25.1087018079,
-17.6268440043,
-1.2035748948
],
[
25.3271789453,
-17.609196006,
-0.1137365051
],
[
24.3877372072,
-18.5371377846,
-8.2306498039
],
[
23.5229986419,
-19.2714861095,
-8.7270034042
],
[
27.6179396856,
-19.9684845825,
-7.4190349726
],
[
28.1527116378,
-21.0743406707,
-7.6464425949
],
[
27.726404834,
-19.1664737182,
-6.4407609621
],
[
25.6909140537,
-18.5585826697,
-8.2289645397
],
[
26.1415237318,
-17.912941148,
-7.6122816895
],
[
26.5833265391,
-19.5879932345,
-8.6378596871
],
[
26.0005894964,
-20.4952134601,
-8.7875477465
],
[
27.3235646595,
-19.2283729615,
-9.9927633366
],
[
27.7733607647,
-18.2305792594,
-9.88904101
],
[
28.1200615957,
-19.9548919849,
-10.0843333621
],
[
26.3289237014,
-19.2842886163,
-11.1656912797
],
[
26.2887089266,
-18.1048122048,
-11.9575706315
],
[
26.7307981533,
-17.1879315082,
-11.59660895
],
[
25.4258052909,
-18.0612314719,
-13.0577646142
],
[
25.415892942,
-17.1794474749,
-13.6993642479
],
[
24.6915780151,
-19.1759064768,
-13.4816685411
],
[
23.8147210598,
-19.0990561506,
-14.4943209556
],
[
24.0375434677,
-18.3469638231,
-15.0721728615
],
[
25.6176523789,
-20.3793766606,
-11.6025330284
],
[
25.6101994283,
-21.3385902189,
-11.1497699574
],
[
24.7874215722,
-20.3089231784,
-12.7080494741
],
[
24.1428183854,
-21.1618188021,
-13.0063757951
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_40023",
"chig_aimd_train_dir1_file136_ix68_27068"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879265428358321929361096
|
4879265428358321929361096716832097074532037606279165398277597341880846120891173424077760540007160794137099077649662856487050829005546321021782245695521835
| 2025-04-16T20:33:21
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.669759
|
[
[
-1.0453686166916287,
-1.0740205952612347,
0.525754032966639
],
[
0.3958100998980979,
0.09990940928236344,
-0.3408034449760228
],
[
0.37396564547184125,
0.5695416021414609,
-0.5512994154873575
],
[
0.7014237586983001,
-0.8842294935408422,
-1.0659214146517737
],
[
0.9771031976023491,
-0.6823838865897238,
-0.7337198588729034
],
[
0.3399402345040034,
0.8106261529120926,
0.2364904796795238
],
[
0.2407883657183109,
1.4609588309168782,
0.9012747601692781
],
[
-0.316173118781116,
-0.515598313762446,
-0.23078445339447057
],
[
-0.279397763237596,
-0.07286035278132456,
0.2249405606221249
],
[
0.5615318136562286,
-0.4366062751479048,
0.6077903018544386
],
[
0.09596502908055754,
0.2346353869755302,
0.2058024336408919
],
[
-0.5233961473196573,
0.019368057750861704,
-0.4547359481630748
],
[
0.9836251083168481,
-0.07828446366488814,
0.8348667685209128
],
[
-0.49122816651387263,
0.2615720767791201,
-0.5306511218890985
],
[
-0.27653663565975695,
0.6693985288235992,
0.42890382021984746
],
[
-0.14378018543337062,
-1.5064250568898503,
-0.3111763082922931
],
[
-0.02886016472066269,
0.007954554813880143,
-0.1404949928945892
],
[
-0.6154365652703557,
0.9248325631897274,
-0.4703622689038541
],
[
0.1269184487191149,
-0.4835967795626951,
0.12031483309693908
],
[
-0.5825209298644426,
-1.0876964800436684,
-1.1417715368383676
],
[
0.4643809531898081,
0.10361140678429591,
0.7561515676632292
],
[
1.30848490425283,
-1.3300863283482256,
-2.0382114867843804
],
[
-0.7545014773781273,
1.0456388067068805,
2.2985374181405143
],
[
-0.2637115583995929,
0.41333762847876626,
0.31120654558444333
],
[
0.08043460126412816,
-0.011490062171561118,
-0.2736108973669416
],
[
0.6655794924292373,
0.048498594803062504,
-0.747935448843467
],
[
-0.5070505942714523,
-0.2456642297596713,
0.04435587625080219
],
[
-0.10358411104297487,
-0.7735487292145934,
-0.2930444882987658
],
[
0.3254401032331988,
0.21909247457519285,
0.17014143333556458
],
[
0.5561414149588105,
0.5587712838513829,
0.08197061597673862
],
[
0.24241127182877437,
0.3892892776390398,
-0.3981513240134168
],
[
-0.46741938471670474,
0.29544775981649746,
-0.857498410248914
],
[
-0.3853462063049017,
-0.661420223911997,
0.9033371192794806
],
[
0.18279963132865695,
0.23572054983879595,
-0.4980017879913743
],
[
-0.19409213883768117,
-0.3488703746507677,
-0.12349500873363667
],
[
-0.9634270842442729,
-0.41925522873243615,
1.13886690913883
],
[
1.230229959499501,
0.8176020311796363,
-0.09715898034401009
],
[
-0.1504843525691837,
0.11639793639501779,
-0.1502803705772678
],
[
-0.18345794278505145,
-1.3090890759355902,
0.7166806386144424
],
[
0.07969313453318178,
0.41400953474361857,
-0.5532118752353676
],
[
0.20700197412303387,
0.8485627189794007,
-0.4154208423952179
],
[
-0.2737587259426576,
-0.2677712060325981,
-0.30981224232797056
],
[
-0.06310317697912161,
2.208566306366871,
-0.012496567802384822
],
[
-0.13037009602734598,
-1.1332053680276493,
0.397807535362385
],
[
0.4632680972989854,
-0.951300828030878,
-0.6662449332687702
],
[
0.3017064983322005,
0.20117237277062816,
0.07251848797528462
],
[
-0.32618709659664674,
0.20431868927969565,
0.5165731861570164
],
[
-0.5692146899920414,
-0.04746388184948594,
0.5492647004242169
],
[
-0.07532862141571404,
1.2276802662347106,
-0.8335931586460126
],
[
-0.037120902050089014,
-0.336861007667179,
0.9443567571524583
],
[
-0.3761570355322942,
-0.09846294724115917,
0.017107080012928644
],
[
0.12704381973794496,
-0.07706994059360116,
-0.24352481072538631
],
[
-0.1408320113527782,
-0.18178579495043828,
0.44593997919738076
],
[
0.4883717601115088,
0.013942635278491745,
0.005000739812964861
],
[
-0.8742235267573571,
0.14963573284235057,
-1.3752422955400252
],
[
0.6396022107895402,
0.16474659101880884,
0.08170709547220144
],
[
-0.32395829904382606,
0.4304566706169912,
0.8978080323109122
],
[
-1.386876833844544,
0.00438004265547184,
0.9989263754458733
],
[
0.0635248337324008,
0.410128135294766,
-0.0197373543551528
],
[
0.019265481710104247,
0.01285007363936598,
-0.4386283559645142
],
[
0.732442978189403,
-1.0373342536036778,
0.31185705009418746
],
[
0.045815742620762066,
-0.6682216608682927,
-0.193069496854945
],
[
0.061511778932535746,
-0.17226034586934164,
-0.2453887280818676
],
[
0.3114931658345766,
-0.14463100928247175,
-0.21208829102390678
],
[
0.1905072890737222,
0.08352538749773568,
0.06589539988526978
],
[
1.1823487502282524,
0.17816368463559615,
0.09752455715183166
],
[
-0.13855418432461886,
-0.12057966519028264,
-0.2723173497095012
],
[
-0.03243509593441577,
0.004158863067588578,
-0.3590552399705315
],
[
-1.1485935836984382,
0.1403849745397541,
-1.3641874876513396
],
[
0.2837182102365359,
1.3288379597550015,
1.4223928927022125
],
[
0.03240218920529651,
0.31342367217379813,
0.8002493575232832
],
[
-0.2506711900954814,
-0.174346074117862,
-0.4643668223170457
],
[
0.9908700799807867,
0.48380500653083075,
-0.45428220646453427
],
[
0.327705227986362,
-0.04014231557616603,
-0.4791223242822731
],
[
0.1141464445462528,
-0.05844179852468244,
1.9296300455151094
],
[
0.21148699286351053,
-0.029868798281873506,
-0.11589967959007999
],
[
-0.4564297426552703,
-0.3889938545055277,
-0.9363273220465163
],
[
-0.41675512549753674,
-1.1183123859768112,
-0.5443808199085337
],
[
-0.14509860429763727,
0.16801646898953573,
0.10712450828672442
],
[
1.417705747786347,
0.435916501886989,
-0.11914055566558215
],
[
0.15984691701467707,
0.6354278018571159,
0.4820081597986223
],
[
-0.559838073586805,
2.1221495022975123,
1.6828356751922124
],
[
-0.6686040325435686,
-1.0494077170070468,
-0.3341497195864831
],
[
0.26414061664987076,
-0.6832119072973366,
-0.07067355600283254
],
[
0.031224564773458564,
0.3650746135290711,
0.10563166443804162
],
[
-1.795337781940369,
0.7669101741727623,
0.3303587054774491
],
[
0.07486230805683028,
-0.7406787817258152,
-0.17731003080234853
],
[
0.6467539997831769,
-0.71380631623552,
-0.24550268120312185
],
[
0.19380738800976777,
0.6847757402098797,
-0.1834809908290141
],
[
0.2563092368959685,
0.27236662136617557,
0.7683634825986903
],
[
0.2879687974441354,
0.34021282184236384,
0.05833156247875913
],
[
0.39156260662508935,
-1.2693931849162627,
-0.7141589839618117
],
[
-0.10321191914721077,
-0.3351700377168528,
-0.22931559638256827
],
[
-1.156721820625896,
-1.6755712283392965,
0.043232465063340594
],
[
0.479591483952135,
1.4939749089908845,
-0.5565958777590807
],
[
0.16393863598725053,
0.03797271911478,
0.016964748137189588
],
[
0.14394680347113645,
0.3246515825735391,
0.14306617499092286
],
[
-1.3333129783111142,
-0.2871256526481704,
-0.7131310275953849
],
[
0.4530975723796564,
0.18339916619123883,
0.7483482836653971
],
[
1.063130770006015,
-0.19752315719416716,
0.8800429265611424
],
[
0.3523741589746215,
-0.207934562744861,
-0.3203627388783279
],
[
-0.13648761017072109,
1.727197663120316,
0.6139533406466325
],
[
0.23144509142437017,
-0.5480071343825167,
-0.43634071378941586
],
[
-0.22185687928140832,
-0.2705197165682367,
-0.24896547701620714
],
[
-0.9090096946076942,
-0.5909455287182306,
-0.5517082393509876
],
[
0.37740127887939695,
-0.30381322832845437,
-0.43770564235467535
],
[
0.1382423173505322,
-0.3032781327491168,
0.2197362088920941
],
[
0.13463132832915822,
0.25799613058066834,
1.1782284865117394
],
[
-0.46324560436729767,
1.551340442775531,
0.7218550197239059
],
[
-0.39284586837861246,
-0.9410615236122338,
-0.9463949008502378
],
[
0.27006401020762527,
-0.7003124756255896,
-0.19224899737442946
],
[
0.22752418104301028,
-0.15882763563811492,
-0.193425255794689
],
[
0.7890770808022691,
0.04160424729032516,
0.6423106634438124
],
[
-0.22985614512366512,
-0.27455514606768017,
-0.23521395818631893
],
[
-0.9080816475661945,
0.22998918431107687,
0.18771270966154432
],
[
0.25099035244216117,
-0.1207779463968264,
0.23560374496428638
],
[
0.10030227638922885,
0.1732568894117418,
-0.14445590401340494
],
[
0.3498659004873306,
0.3982848502846384,
0.06373472875849975
],
[
-0.24621027520074512,
0.6464504540509365,
-1.8216510724958337
],
[
0.10249905702525322,
0.26798226298488026,
0.6529380512076588
],
[
0.4621686974385517,
-0.027012274870549743,
-0.1266449497993226
],
[
-0.1246853599307182,
0.27205599523129165,
0.5703133279336664
],
[
-1.1176855281615221,
-2.147460703630105,
1.1000983631072427
],
[
0.12877497274201335,
0.08154256454774371,
0.21253270465931812
],
[
0.6356424398277989,
0.8294375799927171,
0.3369984986373443
],
[
-0.5378921805557267,
-0.0671841066371364,
-0.4319749026888347
],
[
0.3020462188810217,
-0.068233815785551,
-0.32786815616018283
],
[
-0.006328767017636682,
-1.2988969098009562,
0.5722929045653057
],
[
0.503769268470625,
-0.19057323858889086,
-0.24814372853307307
],
[
-0.2772870304464579,
0.25146267679621775,
0.19597230683389624
],
[
-0.7424441639323637,
0.808469928125799,
-1.3246018190722424
],
[
0.2552815526434021,
-0.9631387496768202,
0.9373864544979111
],
[
0.6213722692591477,
-0.24743014803052446,
0.6405923406082544
],
[
0.9881375751824075,
0.904991087187091,
-0.6139573135089921
],
[
0.025470428757914252,
0.558061202733077,
-0.4692377692609515
],
[
-0.3081877198611772,
-0.33672052072341235,
0.14113615029323395
],
[
-0.1960540144627116,
0.3031966319268352,
0.11187829932924095
],
[
0.3299602164982311,
0.3105170253894175,
-0.22718646597333908
],
[
-1.034609506771454,
-0.6239702708975469,
0.26920470184836176
],
[
-0.18057657537828745,
0.06657094703357214,
0.06541982104944473
],
[
0.43213676689746205,
-0.35659818242718405,
-0.007689200261924923
],
[
-0.5231618708916806,
-0.3309522946521846,
0.15506031720403096
],
[
1.8397106190480805,
0.3428549957236965,
0.19734682741272927
],
[
-0.6143140194049697,
0.14269889475033617,
0.44182008011344054
],
[
0.04258351432373847,
-0.5165423583777894,
0.8077779643483082
],
[
0.35309866484865887,
1.312039013313997,
0.3516149422565714
],
[
-0.4178985969187755,
-0.5452574319881701,
-1.3117744478922366
],
[
-0.9386180418293739,
0.36934689093247064,
-1.3001206003881947
],
[
0.6047792232127737,
0.07276102850119702,
0.3692594063264023
],
[
0.08607408210465879,
-0.3149552378247936,
1.7624297847705128
],
[
-0.07913458818136841,
0.08780957532479809,
-0.43066513432418524
],
[
0.3654728630480921,
-0.42346066408720545,
-1.4362699893574646
],
[
-0.23591219963056556,
0.10640051126560571,
0.1952671618610152
],
[
-0.38322179162887055,
-0.4176624918856579,
0.0713108466635232
],
[
-0.886331994887708,
1.2369719368561949,
0.10771719948572117
],
[
0.17503991820212708,
-0.562750453810221,
-0.1642270930059404
],
[
-0.2510486800481044,
-0.34994145834290447,
0.4698167214311445
],
[
-0.10969331755019675,
-0.053589246477729086,
0.18109637815867932
],
[
0.2611145390922292,
-0.37741372264622597,
0.3008496199497089
],
[
0.927539007643711,
1.4361354453804058,
-1.1835157486138477
],
[
-0.7332171257949647,
-0.6953443677067451,
0.9418378181961529
],
[
0.39391105808453636,
-0.11711212371147471,
0.13087260869305797
],
[
0.219883066021329,
0.04577441940994546,
-0.18573983519428283
],
[
0.3832543854270505,
-0.12231770539615383,
0.19607477947138677
],
[
-0.45375722263624335,
-1.030880150942013,
-0.3124243231374988
],
[
-0.09896844771705664,
0.24150941302518456,
-0.12387647426975787
]
] |
[] | null | null | null | null | null | null | 2.76566
| 0.946302
| null |
CO_1127508477527277381058199
|
11275084775272773810581993334017595811008085236673167922405906456029885071266701658134068284284166252113590637439140666600854437956147889766039730206903307
|
4253092233411424879603273933779069673003673031291487529101670183936953528243998199213235487178861021181059291149758570656542700946684453554768486026897429
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.1429277744,
-14.0641370721,
-14.8200106743
],
[
14.7941295328,
-13.3910256703,
-14.1344314438
],
[
15.8645105166,
-13.6562667369,
-15.3811951434
],
[
16.0974664365,
-16.6082468442,
-13.1023834203
],
[
13.9986234695,
-14.6736846396,
-15.5277092237
],
[
14.2698030932,
-15.6675559252,
-15.9634695266
],
[
12.9235457131,
-14.9576470347,
-14.4941182447
],
[
13.4309423892,
-14.9258005867,
-13.5110585141
],
[
12.2352558306,
-14.1044079888,
-14.4940563724
],
[
12.2167687195,
-16.2015791458,
-14.8277148187
],
[
12.7016191296,
-17.4425450529,
-14.3997934455
],
[
13.5224481324,
-17.4834263054,
-13.6568519977
],
[
12.164883678,
-18.6116331042,
-14.9196766691
],
[
12.5577230385,
-19.5650288007,
-14.5337329248
],
[
11.1911890056,
-18.5164840404,
-15.8996264337
],
[
10.6945807824,
-19.6731720626,
-16.368429018
],
[
9.8897465356,
-19.4913720841,
-16.8685915918
],
[
11.224757158,
-16.1272404483,
-15.7762784924
],
[
10.8886873876,
-15.135258193,
-16.1234221966
],
[
10.6963260644,
-17.2725641164,
-16.3099636525
],
[
9.9554818573,
-17.2557504992,
-17.144588676
],
[
13.5135304342,
-13.8642456462,
-16.7624897492
],
[
13.8227564752,
-14.2386396852,
-17.9227788857
],
[
12.851684534,
-12.7098510247,
-16.4846309041
],
[
12.8187964874,
-12.4753715069,
-15.4922133435
],
[
12.9440620148,
-11.5424451977,
-17.3554566834
],
[
12.5798017192,
-11.7819122738,
-18.3538308465
],
[
12.1059322079,
-10.373367777,
-16.7535299896
],
[
12.1612894153,
-10.3790288258,
-15.6667889595
],
[
12.454345054,
-9.4337728271,
-17.1344790605
],
[
10.7036783252,
-10.602353577,
-17.2074217477
],
[
10.3305709702,
-10.1668396354,
-18.4756525943
],
[
10.9669250397,
-9.4981896518,
-19.1119658871
],
[
9.116511767,
-10.583103432,
-19.0384486353
],
[
8.841637659,
-10.1504343206,
-19.9950836123
],
[
8.3110072138,
-11.5172300997,
-18.3989682186
],
[
7.11821908,
-12.0209773736,
-18.964370388
],
[
6.9086899313,
-12.7956562015,
-18.4194737771
],
[
9.7967297073,
-11.3611143939,
-16.4932815861
],
[
10.0238253479,
-11.7154811025,
-15.4686883206
],
[
8.6407013352,
-11.8794021953,
-17.0726740358
],
[
7.9930480267,
-12.4576420339,
-16.4227446337
],
[
14.409733414,
-11.1816453412,
-17.7266272821
],
[
14.6530185373,
-10.6950463973,
-18.8357983229
],
[
15.2844961631,
-11.1921523473,
-16.6764166814
],
[
14.7905774879,
-10.9146565394,
-15.8263271858
],
[
16.5932801836,
-10.5453106269,
-16.8491010225
],
[
16.7336195525,
-10.249071734,
-17.9047711964
],
[
16.6759855837,
-9.3132407605,
-15.9187943004
],
[
16.8386450474,
-9.6643216165,
-14.9197929388
],
[
17.5692094906,
-8.7179854521,
-16.187774554
],
[
15.3530675993,
-8.3785410526,
-15.9349619642
],
[
14.2840283023,
-9.0010779537,
-15.6860181781
],
[
15.4906440089,
-7.1749671107,
-16.1809092778
],
[
17.6872545763,
-11.5597530607,
-16.4869646494
],
[
17.543189716,
-12.4366413569,
-15.6378405586
],
[
18.7905982977,
-11.5007092703,
-17.3165299608
],
[
19.0179106267,
-10.7614876635,
-18.6035770862
],
[
18.0824856137,
-10.7634178196,
-19.1684642214
],
[
19.3422684725,
-9.7475850491,
-18.340107922
],
[
19.7812724451,
-12.5071558668,
-17.1374105312
],
[
19.3236963587,
-13.4495842175,
-17.4260756417
],
[
20.8706450892,
-12.1089830577,
-18.1036468526
],
[
21.5333357477,
-12.9422796924,
-18.3094841659
],
[
21.434645428,
-11.2815722885,
-17.6681228249
],
[
20.0460998913,
-11.6115562624,
-19.2873532061
],
[
19.5831593868,
-12.4564125526,
-19.7876838703
],
[
20.6574351397,
-11.0332625231,
-19.9759808002
],
[
20.3408727472,
-12.703825044,
-15.7178265974
],
[
20.4879026855,
-11.7668890466,
-14.9720298081
],
[
20.6107444277,
-13.9824466508,
-15.3998799393
],
[
20.6167769554,
-14.6910560471,
-16.1066441804
],
[
20.6244234689,
-14.4881753605,
-14.0220159775
],
[
19.9080569025,
-13.9404998288,
-13.375997874
],
[
20.2057697634,
-15.9602279949,
-14.1573955522
],
[
20.9167385474,
-16.5026231037,
-14.7756307218
],
[
20.3431969628,
-16.3150909388,
-13.1008000732
],
[
18.7665251831,
-16.1007884567,
-14.6854088859
],
[
18.5814703506,
-15.3726876927,
-15.4832606765
],
[
18.4210397394,
-17.0842995884,
-15.0912907302
],
[
17.7285410373,
-15.9314296553,
-13.6315542049
],
[
16.7870481762,
-16.9376234002,
-13.7655170075
],
[
17.7537577641,
-15.0606177975,
-12.7780157401
],
[
22.1422722439,
-14.3354683717,
-13.5730483285
],
[
22.8268262487,
-15.3500993584,
-13.4729428932
],
[
22.7141767062,
-13.0703771888,
-13.4731505048
],
[
22.0894571576,
-12.2548778834,
-13.5777923393
],
[
24.1285674584,
-12.8247316229,
-13.6229357934
],
[
24.4809493918,
-13.6922050369,
-14.2174944375
],
[
24.5222627931,
-11.4544147139,
-14.2489599533
],
[
25.5464432274,
-11.6599736243,
-14.5550275718
],
[
24.6428149925,
-10.3731795159,
-13.2467335539
],
[
23.8179450057,
-9.8673977593,
-13.178068875
],
[
23.7217711515,
-11.0334689953,
-15.4457633315
],
[
24.0883862267,
-10.1317719112,
-15.8381555597
],
[
23.7950776986,
-11.8073075707,
-16.2236391994
],
[
22.6411329188,
-10.9758171756,
-15.2475878089
],
[
25.0103499947,
-12.9443791149,
-12.3655969625
],
[
26.1772244266,
-13.2587023606,
-12.5152983158
],
[
24.3150753632,
-12.7144063851,
-11.2263974749
],
[
23.3356615615,
-12.4373976259,
-11.257620961
],
[
24.9173238204,
-12.7959003457,
-9.9011529307
],
[
24.808332293,
-11.8083753606,
-9.3825376953
],
[
25.995663147,
-12.986087261,
-9.960862538
],
[
24.1707157098,
-13.7345720129,
-8.9738840672
],
[
24.0867858361,
-13.5245785862,
-7.7672929646
],
[
23.5004337154,
-14.7261659862,
-9.6595795743
],
[
23.5866133078,
-14.8715507587,
-10.6873503841
],
[
22.6905817034,
-15.6968232594,
-8.9101608943
],
[
22.7525792494,
-15.2537676106,
-7.8645103357
],
[
21.2272008148,
-15.6539728694,
-9.4095471737
],
[
21.2390349727,
-15.6255183833,
-10.506926537
],
[
20.7006124158,
-14.4154917337,
-8.9414084461
],
[
19.792070936,
-14.2967079953,
-9.2348793362
],
[
20.4478248359,
-16.8980653243,
-8.9662069088
],
[
20.2643773607,
-16.8407838767,
-7.8910260534
],
[
19.4448901192,
-16.9035805829,
-9.4161577525
],
[
20.8740343374,
-17.880363016,
-9.2119981933
],
[
23.324081225,
-17.066720007,
-9.0432564094
],
[
23.4841769383,
-17.5589591108,
-10.1715967602
],
[
23.7987145363,
-17.5578264635,
-7.9077744782
],
[
23.4469968096,
-17.1718433311,
-7.0575727481
],
[
24.3726298475,
-18.8510454454,
-7.8729921501
],
[
24.612294786,
-19.1289338467,
-8.9104114654
],
[
25.5900675942,
-18.9127865014,
-6.9634917432
],
[
25.39095316,
-18.6683388582,
-5.896687507
],
[
25.9572149994,
-19.9396589795,
-6.9129846888
],
[
26.6603197604,
-17.9147111924,
-7.4000454832
],
[
26.6654506486,
-17.1013750865,
-8.4914106941
],
[
26.0007039465,
-17.0748381752,
-9.3466576751
],
[
27.8769953452,
-16.4241144032,
-8.5577015875
],
[
27.9960883337,
-15.6429715998,
-9.2328294461
],
[
28.6727848155,
-16.781664327,
-7.5117651896
],
[
27.9364240513,
-17.7626253304,
-6.7408525357
],
[
28.6273749574,
-18.3661743161,
-5.6654687911
],
[
28.1690894295,
-19.1214785706,
-5.0530492114
],
[
29.9297525902,
-17.9803891266,
-5.3741723115
],
[
30.3736628705,
-18.4846440047,
-4.5143826403
],
[
30.0056839385,
-16.3733852059,
-7.2206305768
],
[
30.5549414138,
-15.679054973,
-7.8528942239
],
[
30.5963976612,
-16.960725119,
-6.1126149305
],
[
31.6332049062,
-16.6586348315,
-5.8893897562
],
[
23.1553127273,
-19.8680632249,
-7.4784708618
],
[
22.0471008879,
-19.5508872279,
-7.8581440861
],
[
23.4310044719,
-23.2789769667,
-5.8603056714
],
[
23.2018199331,
-24.4902273857,
-6.1320809346
],
[
24.0875838057,
-22.7456938749,
-4.9062655942
],
[
23.5303614454,
-21.0285791623,
-6.8667998351
],
[
24.3246406466,
-21.1165679074,
-6.2615690027
],
[
22.6769416274,
-22.2072615811,
-6.800842396
],
[
21.7788925591,
-21.9714125785,
-6.1994404153
],
[
22.3449563381,
-22.826259794,
-8.1234541065
],
[
23.2875208856,
-23.2190748946,
-8.5536020137
],
[
21.7619798594,
-23.7038705387,
-7.8952480532
],
[
21.7002138266,
-21.9458819717,
-9.1756910381
],
[
20.3359742082,
-21.5662487341,
-9.1670395952
],
[
19.6561245016,
-22.065103315,
-8.5026287945
],
[
19.7818939366,
-20.6039507584,
-10.0131595859
],
[
18.7225904025,
-20.327897801,
-10.0689673847
],
[
20.6324554582,
-19.8820655432,
-10.8172552431
],
[
20.0846824793,
-18.8895782792,
-11.6545164398
],
[
20.7607272889,
-18.5354907051,
-12.2430708329
],
[
22.4868290228,
-21.1858928378,
-10.0442167813
],
[
23.5463258614,
-21.3850755289,
-10.1180484999
],
[
22.0132055182,
-20.1010013215,
-10.7784565865
],
[
22.7191769227,
-19.5270724927,
-11.3626321431
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_31283",
"chig_aimd_train_dir29_file2986_ix191_593591"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879984014049503027373044
|
4879984014049503027373044118101238049768261968523234210519811736102707178651846013174729399621047384672764559939945821160884620784219208028163614787294098
| 2025-04-16T15:45:17
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.885067
|
[
[
0.3078441761126196,
-0.26166574109095453,
1.259947865203592
],
[
-0.14538925727517932,
0.060820710409645116,
-0.4923866014762862
],
[
0.19490957703726897,
0.15848981444403823,
0.3735867242003133
],
[
-0.4275926314208475,
0.06927015598001182,
2.408211777518068
],
[
0.8621954791572627,
-0.3531823752354856,
-1.047099339755798
],
[
0.18656115373751772,
0.477844483036846,
0.07904240144779506
],
[
0.6639330702389716,
1.674457232291399,
-0.37876622921376524
],
[
0.13949744525204472,
-0.277235298880487,
0.15167144928449672
],
[
-1.1364953606549255,
-0.5637058700637839,
0.13800158638179041
],
[
0.7082208091791687,
0.48068798307881855,
1.8262074449327437
],
[
-0.31211591745171446,
0.18113328496154416,
0.5353580358769108
],
[
0.49109304021315286,
0.14182560518093335,
-0.660328122145295
],
[
-1.7915127454353887,
-1.949624229094976,
-0.6699261494351958
],
[
0.8167161862767217,
0.7547355714898178,
-0.03958077869302858
],
[
0.47041820735010437,
2.410791177452981,
0.03066473404422485
],
[
0.8829998191698171,
0.7902628332751126,
0.18891512910832767
],
[
0.07908067698337694,
0.1898854000575213,
0.7660693913251042
],
[
1.0356124068936297,
-0.3310817936382746,
0.5308293401407265
],
[
-0.7354273787882096,
0.020323974693927507,
0.2840212743272437
],
[
-1.2516557422615253,
-3.350122304537678,
-2.096455112948063
],
[
-0.38294507904438874,
-0.17153439507070636,
-0.17111492883400214
],
[
-3.110880680260348,
1.064154201118946,
-2.598609023746708
],
[
1.4822825111162619,
-0.659327320020982,
2.249301998868961
],
[
0.24803486394100538,
-0.31627501181608425,
-0.9424232194648337
],
[
-0.32295606560060824,
-0.6333262828412856,
0.6358427999842349
],
[
0.21443400501791968,
1.0122595545904387,
0.5305320720752419
],
[
0.48022807800134343,
0.2237137162352461,
0.2502268091137332
],
[
-2.1819000188273434,
-1.0997285113906767,
0.3318412661433533
],
[
-0.11493898704876694,
0.42709650254629683,
0.509424072042626
],
[
0.08227153853136629,
0.3487936303787632,
-0.3153729135522974
],
[
0.6831507878031873,
-0.363477378640183,
0.5487272973193446
],
[
-1.0480839864802285,
-0.13142462431222546,
-0.19431501369491375
],
[
-0.6540361422004247,
-0.20830772880824475,
0.2105643581666911
],
[
1.7747148303059146,
-0.2885752848158465,
-0.5923500416867397
],
[
-0.3997861732012064,
0.6037336855698366,
0.1542196758555802
],
[
-0.046540041688265664,
1.4915407770402624,
-0.08184974844229559
],
[
1.6436750539050933,
-0.18736421888300744,
-0.38684346111925905
],
[
-0.754265513844217,
-0.8567346900464768,
0.2337557108938275
],
[
-0.3288093109263304,
-0.9938369428413006,
-0.10089440159139629
],
[
-0.56684905454232,
-0.12784200316078193,
-0.015231137944963174
],
[
1.5005545976413288,
0.1722430231009985,
-0.08874183740999292
],
[
0.23108070375411788,
0.7075946180428374,
-0.17236544712672217
],
[
0.16153863799925758,
-1.2860607248530171,
0.5932000110983195
],
[
1.7233555024901104,
-0.1090415613166955,
0.2841717124748794
],
[
-1.694037751102062,
0.6390473651862261,
-0.96806782830469
],
[
0.18444702768654236,
-0.343021725328145,
0.10574935912487421
],
[
0.08223672972636392,
0.3207946407184453,
-0.7863976055529743
],
[
-0.5035917930898354,
0.013753875335917915,
-0.3871750264156888
],
[
-0.11783624046269195,
0.8386181682941726,
0.970303679048768
],
[
0.536022633163477,
-0.46485874975359415,
-0.1266846131155917
],
[
-0.23301555303054888,
-0.1142117464304341,
0.6545435420310666
],
[
1.276933835500742,
-0.5852551489801413,
-0.0655929915889652
],
[
0.9613417560031272,
0.19307336631403768,
-0.23893188523363001
],
[
-1.5684533106502672,
-0.009310634236404483,
-0.3199593273593781
],
[
1.4451143456097872,
-0.6750642223922871,
0.7526271652721847
],
[
-1.1469251638237103,
0.1733434188981607,
0.12909843176654642
],
[
0.29578541502111944,
1.0694229703631122,
0.05529218671676743
],
[
0.1312945239545044,
0.0522945423363827,
0.11509777364963492
],
[
-0.25918964918308307,
-0.2656815348542428,
-0.07136079860484815
],
[
0.09170369337547839,
-0.2078807767192452,
0.22068264266713045
],
[
0.08021905715429054,
0.22069000334705002,
-1.0338926282489196
],
[
0.198780589900076,
-0.3970389878600672,
-0.31755858922168523
],
[
0.575821728806579,
1.4111643809308403,
1.4241544625935791
],
[
-0.6308125820767899,
0.05487047009843899,
-0.542747573471381
],
[
-0.3325636468081422,
-0.3978936947739539,
-0.22187711366805607
],
[
-0.28020072225868026,
-1.4956014587059365,
-0.8402608081017809
],
[
0.451756791198355,
0.40233950462830803,
0.05228541835864873
],
[
0.0679675959115202,
0.6011192999559122,
-0.22482406595741597
],
[
1.671517167203842,
0.9030748532198392,
2.12940670275833
],
[
-1.9126607013748202,
-1.0207118791254466,
0.30955407974534155
],
[
0.9683449708290708,
0.4267941541150415,
-1.0518334161491398
],
[
-0.5607265852055499,
-0.4028507766391813,
0.3170955004120454
],
[
1.5382113898432275,
0.1807627692871592,
-0.5591953678602954
],
[
-0.3881672678379585,
-0.047995600495817886,
-0.17099373204178822
],
[
-1.848952245209527,
-0.7364885847472196,
1.5164244385179175
],
[
0.1502276539591228,
-0.7140291584390894,
0.2097058280530679
],
[
0.7266515244790649,
1.1140257899420853,
-1.1729685664103082
],
[
0.42921316469844967,
0.1330034724675769,
0.476199486723208
],
[
0.154158719629747,
-0.11985284090615599,
0.15367699918409622
],
[
0.13983348954261404,
0.01715711630955025,
0.15375206995586027
],
[
-0.4475439951636661,
0.611774753543304,
-2.3724641143905303
],
[
-0.7953703151920352,
0.7179327596577991,
-0.2878787767368896
],
[
1.2009033453630245,
-1.337812615008163,
1.8748917084649275
],
[
0.2970803205267224,
1.1291460904694943,
-0.5285804959598217
],
[
-1.2903779309758814,
0.04047278697487756,
0.21140075998119928
],
[
-2.50892867379615,
-1.505515187054215,
1.37063906781752
],
[
1.1073491580077903,
0.9112109297476106,
-1.0015442686074563
],
[
-0.37958196670172656,
-1.011722146043289,
1.0278410799475446
],
[
0.3017739118199372,
-0.6088764633755714,
-0.5752733050903668
],
[
-1.4413328854183862,
-1.0873142036082435,
-0.037638495265935705
],
[
0.3738732492105955,
0.14459649980271563,
0.2963820273808423
],
[
0.14537174402713404,
0.6736598590864011,
-0.6079406284353917
],
[
0.6182185539742201,
-0.22840330473357673,
0.6483011657217802
],
[
0.07084014410807371,
0.29606414669044423,
0.3984143982512232
],
[
-0.23738599278789274,
0.25467570746040114,
-0.2603986211316211
],
[
0.0010451621258099214,
0.8488224543801419,
-0.766068243004614
],
[
0.6048711378324868,
-0.8532564980311791,
-0.0354985156770986
],
[
-1.3044871244270897,
0.5184466465465765,
0.29084963422887194
],
[
2.0279495996364747,
-0.9323848711319795,
-0.0004537716310651433
],
[
1.2872618544801029,
0.5221341376586193,
0.19024152090869942
],
[
-1.2967907104267298,
0.6157323394307477,
-0.7647891228240437
],
[
0.4996511843861325,
1.353140908485788,
0.28643873114050983
],
[
0.1266784742269046,
-0.12114228508658387,
0.3187167003686051
],
[
-0.26260443050552834,
-0.4887305558419331,
0.04271930186113867
],
[
-0.8625171422303182,
-0.2060676466936398,
-0.026814793678755104
],
[
0.11362283761409475,
0.3559195413442907,
0.46889144722988074
],
[
0.3485454108365876,
-1.4920495456036216,
-0.8469415163017023
],
[
0.4285510354845959,
0.909827693361834,
0.07003892389455643
],
[
-0.21554570442483642,
-1.9927088601403231,
-0.21205122095272577
],
[
0.4577271216758629,
0.7776787400495803,
-0.04293036697683667
],
[
0.3455248925651107,
-0.4287243094273833,
0.7236370634621171
],
[
-0.18346987497782316,
0.09011633621971715,
0.831509073965208
],
[
-1.4252915583870722,
-1.648426687084698,
-0.396415245748478
],
[
0.4520678853690786,
1.3591840375843267,
-0.37769976329383687
],
[
0.1928231385715734,
3.0709934442167746,
-0.9114111919430571
],
[
0.6050583059089782,
-1.7554191140247988,
-0.1312604988374195
],
[
0.20255729354119975,
0.05426012959446685,
0.5561545771062305
],
[
-0.8867845284007091,
-0.7177194523238928,
-0.2562705885643981
],
[
-0.6062114400933942,
1.7483208253372244,
0.07659935504711157
],
[
0.8708951470278165,
-1.8221506191204693,
-0.2269108064694964
],
[
0.5042258700858366,
1.59542198471699,
0.7780482162490192
],
[
0.01881718773104581,
0.15060545140040793,
-0.04919889070695401
],
[
-0.11943946729878262,
-0.7601219946037376,
-0.7151452171100472
],
[
0.05577146357995322,
-0.07295258305311556,
0.12799198143599383
],
[
0.704451545130984,
-0.21236356956834507,
0.960664859170078
],
[
-0.7672688120771477,
0.3882847502759801,
-0.15978671726537536
],
[
-0.25004244381000235,
0.059756862225052255,
-0.2474967152441559
],
[
2.4240349835212878,
0.3906220042500781,
0.32745512269513477
],
[
-2.0007434137079767,
-0.8403956051447298,
-0.716930542541413
],
[
-0.2853255976935497,
0.11035644542191755,
0.08528285935436687
],
[
2.2101645916152592,
0.8594418583233288,
1.2100951338709673
],
[
-1.300668327492925,
-0.6489750176007332,
-0.09715806059916247
],
[
-1.1666085552792382,
0.1913552938232312,
1.2258681294246951
],
[
-1.9161901433145565,
-0.015031468957732176,
-1.9158809131237755
],
[
1.8848360986029782,
0.17098907073136224,
-2.0027693422145694
],
[
-0.09538647691773905,
-0.3066194297236033,
0.17758229704635392
],
[
1.081742968923862,
0.34249767485039473,
1.7654915282918169
],
[
-1.3052559113896045,
-0.16600535436149422,
-0.35097464473772505
],
[
-1.3658295424141484,
-0.43867967663855617,
-0.2939887968645536
],
[
0.30712300635450884,
0.0800372170671827,
-0.20511147940582256
],
[
1.3364090163422244,
0.33218177854350783,
1.285339598633124
],
[
-0.513416855857892,
-0.10052844926644758,
-0.9451840622006185
],
[
-1.8280855666327294,
1.3175292914038175,
-0.5884758260437976
],
[
0.41874041652024113,
-0.8624997405489556,
0.9723232999560808
],
[
4.716870198576485,
2.863578202610773,
-3.8425589123780606
],
[
-0.5231878550441953,
-0.4673259244902655,
-0.4766428663259504
],
[
-2.3838841888772366,
-1.6872229587975054,
2.9014107395493096
],
[
0.8927352449111706,
0.018818757828019415,
0.06471117125004373
],
[
0.5213312004066438,
-0.010529573715643219,
-1.0468999183921799
],
[
-0.8794052059605526,
-1.237472169207758,
-0.003897734443882942
],
[
-0.15574660468639712,
0.06412858363867785,
0.03846033082550505
],
[
-0.6728446903164078,
0.4766963339783497,
-0.3726417054173503
],
[
0.1909027031663195,
-0.2662323014707918,
-0.1710368348772508
],
[
0.10586468097884547,
0.3493443861107578,
0.7209601134294453
],
[
0.35978721809117115,
-0.34280030628006475,
1.5147169920733534
],
[
-0.3663041763334138,
-0.09579221501019398,
-0.2393053587856759
],
[
-0.024783080031493144,
-0.1539544519182779,
-0.28217217357045266
],
[
0.18959947369773167,
-0.42419590757416803,
-0.7484782724564355
],
[
-0.4961156253268181,
0.06353292367746584,
0.18673300996709322
],
[
1.053476619232439,
-0.6414525197318708,
0.42353061911839684
],
[
-0.01884075823362012,
0.4035554073168665,
0.061383349353916546
],
[
-0.5469943374792441,
-0.44133634602522387,
-0.3223700221432172
],
[
0.006877471011125035,
2.045459794564245,
-0.9102460602585428
],
[
-0.03871580764433342,
-0.02398965588007185,
0.05402183676591285
],
[
-0.6951286467228983,
-0.6831971968220518,
-0.29928013795342706
],
[
0.13762677402955217,
-0.3409832523725946,
0.35720344528652404
]
] |
[] | null | null | null | null | null | null | 6.724151
| 1.305196
| null |
CO_1200484484153124453157620
|
12004844841531244531576201116036983251504463118267081953071229572657754683784226615174636085165869722935584460652278457826775564489579143075956614829107529
|
9152557707156281727041442714765261603482629856830159149424557388594467654356938672168219482443874996148132113521268312873055184864350906049834402462474657
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.7681059366,
-18.3872638117,
-12.6368116559
],
[
14.0907568976,
-19.1415121569,
-12.7064510355
],
[
14.3923518404,
-17.7886224399,
-11.9067421178
],
[
15.6253482456,
-20.3775131755,
-11.829805783
],
[
14.9383469951,
-17.5962578979,
-13.8174811286
],
[
14.9842544197,
-18.3302572162,
-14.6510217164
],
[
13.7386958931,
-16.6576447246,
-14.1119362497
],
[
13.8128736782,
-16.2179568779,
-15.1242314831
],
[
12.8870003147,
-17.2941666607,
-14.1322980698
],
[
13.6121177053,
-15.4940111432,
-13.1318775966
],
[
14.5847916723,
-14.460235933,
-13.1777262303
],
[
15.1732058909,
-14.3515463063,
-14.0564646207
],
[
14.8394768748,
-13.5680091927,
-12.1253233201
],
[
15.5465056059,
-12.788546745,
-12.2389071728
],
[
14.0408682048,
-13.7332268147,
-10.9816134335
],
[
14.034065431,
-12.8412046754,
-9.9566825129
],
[
14.5916309023,
-12.1161421392,
-10.2876131426
],
[
12.8376274149,
-15.5275860905,
-11.9475805678
],
[
12.2391837443,
-16.4214282315,
-11.8452438864
],
[
13.0471245761,
-14.6245661476,
-10.8468619181
],
[
12.548272312,
-14.6536431895,
-9.8874749787
],
[
16.3450376714,
-16.8454217767,
-13.7446386359
],
[
17.0006227587,
-16.6922701296,
-12.7590464414
],
[
16.6428224906,
-16.1571935825,
-14.8977250104
],
[
16.0400167703,
-16.0264938827,
-15.7102544695
],
[
17.9090532164,
-15.4803161687,
-15.0801755476
],
[
18.6244083729,
-16.0740797692,
-14.5167662985
],
[
18.3316200788,
-15.3921427234,
-16.5627661312
],
[
18.3207955834,
-16.402917449,
-17.0360433179
],
[
17.5202112064,
-14.8332899527,
-17.0374085012
],
[
19.6550251298,
-14.8109276024,
-16.747011608
],
[
20.7077540044,
-15.7346854382,
-16.6204982619
],
[
20.5576455632,
-16.7740066411,
-16.3648543065
],
[
21.9829881952,
-15.4176115372,
-16.9433801999
],
[
22.7885708911,
-16.17501892,
-16.942178783
],
[
22.2006989142,
-14.1451009603,
-17.4247213483
],
[
23.4247929983,
-13.8217055508,
-17.9047829258
],
[
23.6334620095,
-12.8581193443,
-17.9320374426
],
[
19.9151595203,
-13.4680275401,
-17.0116964971
],
[
19.1996892901,
-12.6590659014,
-16.973578048
],
[
21.1801287537,
-13.1879730948,
-17.4197112457
],
[
21.4289301817,
-12.1988739377,
-17.7377548609
],
[
17.7917346095,
-13.9872999731,
-14.5294119808
],
[
16.803791347,
-13.299046138,
-14.85885228
],
[
18.8243250327,
-13.7051711292,
-13.6750659731
],
[
19.4372058271,
-14.4549846912,
-13.3936554843
],
[
19.109827311,
-12.3908005313,
-13.1121908859
],
[
18.2156122988,
-11.8630798326,
-12.7954216459
],
[
19.9401427772,
-12.5063339451,
-11.8748625415
],
[
19.4003256682,
-13.1834627937,
-11.1991152794
],
[
20.9498413816,
-12.8174285966,
-12.1884084559
],
[
19.873739592,
-11.1275183452,
-11.0643246326
],
[
18.7270374731,
-10.7008878068,
-10.8402205826
],
[
21.049961604,
-10.6993560913,
-10.7047667844
],
[
19.9412568382,
-11.6210217843,
-14.1709141454
],
[
21.1026921392,
-12.0040231741,
-14.4419728439
],
[
19.4558302279,
-10.4985295284,
-14.7156692546
],
[
18.1819118025,
-9.7865265471,
-14.4473658522
],
[
17.353979002,
-10.3803829857,
-14.8216559959
],
[
18.039756696,
-9.5929132132,
-13.383362863
],
[
20.3093958907,
-9.758047754,
-15.6531576575
],
[
20.7941753885,
-10.4725371183,
-16.3009260863
],
[
19.2717564116,
-8.9301593819,
-16.4190351993
],
[
18.7975521554,
-9.6159205236,
-17.100471205
],
[
19.7709717798,
-8.0743015668,
-16.9025398346
],
[
18.3471142156,
-8.4694265107,
-15.227743198
],
[
17.3426188351,
-8.1371829284,
-15.5289818535
],
[
18.8663206578,
-7.7915646896,
-14.5584719481
],
[
21.4794795776,
-8.8891590577,
-15.1443260448
],
[
22.3534063635,
-8.3654333296,
-15.8615682549
],
[
21.491469818,
-8.7172441617,
-13.7601996369
],
[
20.9022162498,
-9.285676279,
-13.185751945
],
[
22.5813954163,
-8.0488260875,
-13.0043756234
],
[
23.0404915013,
-7.2804714181,
-13.6408208805
],
[
22.0322754714,
-7.3848422576,
-11.7394597463
],
[
21.2938869272,
-6.6120835256,
-12.064157243
],
[
21.4652062493,
-8.18088305,
-11.099372911
],
[
22.9897908055,
-6.6605760317,
-10.7988818812
],
[
23.8800721473,
-7.270884385,
-10.6254977525
],
[
23.3063620976,
-5.7408517654,
-11.3123257821
],
[
22.301864282,
-6.2369949254,
-9.3753786391
],
[
21.4015210073,
-5.3952604843,
-9.5278996139
],
[
22.7219893528,
-6.7587892059,
-8.3613498056
],
[
23.8716387,
-8.9781884296,
-12.7752690482
],
[
25.0178847429,
-8.6466875712,
-13.1112640272
],
[
23.6220961134,
-10.1554602015,
-12.1726291289
],
[
22.6719995772,
-10.3557295975,
-11.7158400258
],
[
24.6341270045,
-11.0389490086,
-11.6696730529
],
[
25.5524968736,
-10.4468283609,
-11.5819256308
],
[
24.3086795373,
-11.5197962547,
-10.1823953997
],
[
25.1337885712,
-12.1830078752,
-9.9378042364
],
[
23.1621758191,
-12.4725108052,
-10.1537797882
],
[
22.3411344155,
-11.9518766095,
-10.4364705931
],
[
24.0079206725,
-10.451532888,
-9.1468625904
],
[
24.8894514596,
-9.8477677447,
-8.9014535692
],
[
23.1511829397,
-9.8542705191,
-9.4218999692
],
[
23.5980492992,
-10.8180956977,
-8.199038404
],
[
24.7349916247,
-12.450480123,
-12.4139044898
],
[
25.6754465982,
-13.176913618,
-12.2427373882
],
[
23.5732401928,
-12.8987133547,
-13.017711265
],
[
22.8840117024,
-12.1894337496,
-13.0030984049
],
[
23.3631287794,
-14.1056895142,
-13.8283655387
],
[
24.1615756845,
-14.2624115026,
-14.56517801
],
[
22.4720718985,
-13.8385526974,
-14.4063817061
],
[
23.1239415892,
-15.3501298361,
-12.9967105712
],
[
23.1834078761,
-16.4778733918,
-13.5017163153
],
[
22.648723886,
-15.107572689,
-11.7279100781
],
[
22.551658198,
-14.181728832,
-11.3592971044
],
[
22.0795810283,
-16.1780089,
-10.9585664069
],
[
22.6974487554,
-17.1032524161,
-10.943230874
],
[
21.818278406,
-15.7315293972,
-9.5164119518
],
[
21.2111909707,
-14.8303837016,
-9.6968454811
],
[
23.0508316726,
-15.4352985933,
-8.8091311286
],
[
23.2440685598,
-14.5278169647,
-9.0070060306
],
[
21.0613530879,
-16.8522403807,
-8.7214174342
],
[
21.5700071182,
-17.755114516,
-8.8634186169
],
[
20.996863195,
-16.5763131824,
-7.6824151351
],
[
20.0688919419,
-16.8093441601,
-9.1176803521
],
[
20.7306339704,
-16.6685286985,
-11.6099035611
],
[
19.8483470323,
-15.8078312198,
-11.8221744611
],
[
20.6479636442,
-18.0183869078,
-11.8757668134
],
[
21.3834786266,
-18.592656596,
-11.4772745938
],
[
19.4862838178,
-18.7505921936,
-12.2739254649
],
[
18.8206579656,
-18.090903625,
-12.8420594306
],
[
20.0500523338,
-19.9254896612,
-13.1324380382
],
[
20.8030502087,
-20.4587132554,
-12.4895269786
],
[
19.2872389973,
-20.6790538543,
-13.3311955643
],
[
20.7866468562,
-19.5187216249,
-14.3580685238
],
[
22.1620706396,
-19.1897597479,
-14.4770985632
],
[
22.960819264,
-19.0308429023,
-13.7622808426
],
[
22.4725841405,
-19.1536626195,
-15.8352228629
],
[
23.3911838347,
-18.7402304158,
-16.1053537891
],
[
21.3858824602,
-19.3978996395,
-16.6142219708
],
[
20.3032815773,
-19.5985685504,
-15.6694018523
],
[
18.9518362142,
-19.7285664178,
-16.1574560173
],
[
18.0926359585,
-19.6675247073,
-15.5045518739
],
[
18.8068266976,
-19.7720401236,
-17.5797565722
],
[
17.855561428,
-19.8511698508,
-18.0244894281
],
[
21.2056806334,
-19.3758929218,
-17.9838692924
],
[
22.0137579644,
-19.1907185367,
-18.6687782629
],
[
19.896912494,
-19.6171264919,
-18.4541887508
],
[
19.7886460358,
-19.5954285206,
-19.5090343429
],
[
18.8021969106,
-19.3768521449,
-11.0506667003
],
[
19.4288576086,
-20.0741312251,
-10.2955193935
],
[
15.4628772899,
-20.3645760203,
-9.770501489
],
[
15.1283146402,
-20.7775547962,
-11.0307349317
],
[
15.0438385006,
-20.7894610505,
-8.7720413519
],
[
17.4133835628,
-19.0997482333,
-10.9447747456
],
[
17.09140494,
-18.2115185888,
-11.3255012819
],
[
16.7117413469,
-19.2636347638,
-9.6923510744
],
[
17.4037993721,
-19.6909301439,
-8.9547106867
],
[
16.0770779971,
-17.9454528492,
-9.2347286058
],
[
15.3106656739,
-17.6543213118,
-9.9737803077
],
[
15.458724854,
-18.246732857,
-8.3931592897
],
[
16.8722709407,
-16.6501432029,
-9.0184333914
],
[
16.5823371648,
-15.5283418202,
-9.8014343285
],
[
15.9296843061,
-15.6498534147,
-10.6554263202
],
[
17.0567826964,
-14.2497453921,
-9.5483920077
],
[
17.0237576955,
-13.456687897,
-10.2942224818
],
[
17.8546835226,
-14.0344171234,
-8.4453121555
],
[
18.3000303412,
-12.7565020895,
-8.3006087782
],
[
19.0764211426,
-12.6389977689,
-7.7125159586
],
[
17.7429836954,
-16.4666734779,
-7.9068251488
],
[
18.0606628306,
-17.2959811239,
-7.2835419074
],
[
18.24414009,
-15.1404830879,
-7.6563896182
],
[
18.9445331017,
-14.9141555348,
-6.8644262264
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_53779",
"chig_aimd_test_96857"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879855940374469555276410
|
4879855940374469555276410941068736347641776344164976207205829457212957378966648728304592686178796094210644666749721717813232628744544040843712172849833454
| 2025-04-16T21:57:13
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.473316
|
[
[
-0.8383234009550636,
-1.858356421306529,
1.1633870700374171
],
[
0.3998063667707751,
0.7840719000911051,
0.09130634727447337
],
[
0.12645965658732825,
-0.0578102440241657,
0.21519183123414393
],
[
0.38952324385721593,
-0.07121227341764995,
-0.5299658112954906
],
[
0.5668467198053991,
-0.17959466884042977,
1.5500396432837154
],
[
-0.10286753728796359,
1.2667756808775,
-0.35462841822134517
],
[
-0.2144555890893142,
-1.138662578841173,
0.26311109290760903
],
[
0.5136454777598528,
-0.01266298991817125,
-0.35530863212235064
],
[
0.05101384389542306,
0.6614679064237274,
0.22709422209585506
],
[
0.046344116987751614,
-2.327348877201332,
-1.1139243214047392
],
[
-0.1811760449335429,
1.4263497574879265,
0.21750370242735836
],
[
-0.06233801457322522,
-0.1627331280481534,
-0.19974885537011966
],
[
0.14718957345910588,
0.5902138472016986,
0.02246752169547241
],
[
-0.20337934134958005,
-0.3616507653728025,
-0.766592992814985
],
[
-0.7375135478611836,
0.869829538266548,
0.5836705129629826
],
[
0.19072023449619452,
0.30537848167534803,
0.09392646360629464
],
[
0.0009278620040746816,
-0.26075244534181874,
0.014570401954073898
],
[
0.5640984868258979,
-1.837765334205109,
-1.2772366682946688
],
[
-0.3888574411062489,
2.034801935490329,
1.2351493998544407
],
[
-0.06944481770348643,
0.20061986734651222,
0.8688081425652916
],
[
0.3958096781216145,
0.0723666838160705,
0.3421226556916227
],
[
-1.647576739442227,
0.8631789449075397,
-3.7225128597465775
],
[
0.5237916239984426,
-0.7986576274977879,
1.8103922281924603
],
[
-1.233239291170183,
-0.026296618139247486,
-0.4407724961742744
],
[
1.275124974941604,
0.8404444169289803,
0.4996704173937745
],
[
0.07816895677349191,
1.2950976152671552,
0.9528605384184384
],
[
-0.8029170937806471,
-0.9368645020180234,
0.11703010859399728
],
[
1.105054664005691,
-1.2104155098454639,
-0.7738378365854093
],
[
0.0022967525471392952,
0.6506593017135132,
0.3450950642326084
],
[
-0.44705211126533534,
-0.16154633610036387,
0.27176846884200373
],
[
-2.912132275987662,
1.4687215182479005,
1.3780512398428852
],
[
1.2872602136335256,
0.08754667251872367,
-0.41927443724983077
],
[
0.26754254603469674,
-0.6467412322008542,
-0.022315826381802368
],
[
-0.8456343439032796,
1.6873704608365891,
0.6570525352257801
],
[
0.7490810291471226,
0.4935429030660354,
-0.33239354299182666
],
[
0.9183092864636498,
-1.041354210709028,
-0.42519193137909517
],
[
0.043044668403832025,
-0.43817241286484426,
-0.00010685639177908772
],
[
0.021675528862955994,
0.40833861114653675,
0.1583807022283577
],
[
0.4239100029834872,
-1.7596186744413256,
-1.1925858478034896
],
[
0.1675165686168821,
0.4165053957234367,
-0.0505798141249186
],
[
-0.11713533774489213,
0.019646928198255226,
0.13115356081148236
],
[
-0.012697140207631831,
-0.8787663642508585,
-0.22653461177884818
],
[
0.011080522648478584,
0.6657082349387958,
1.3346832185389257
],
[
0.08108203632952872,
-1.2166783844918425,
-1.0421314059898241
],
[
-0.5523330535911861,
-0.8470192265779107,
0.8282430627324352
],
[
0.016799392707735315,
0.9332344269304919,
-0.49359695304209567
],
[
1.8537854336341855,
-0.40703325374756183,
-1.3601390184557132
],
[
0.13695091667144915,
-0.18284735737860508,
-0.7022493113332005
],
[
-0.24636269705842198,
-0.4835954189933938,
0.8332644695930856
],
[
0.302802017848987,
-0.24266797043883523,
0.12275511209966392
],
[
-0.2538492786188709,
0.2893712750009699,
-0.13370618746368598
],
[
0.3106879754798384,
-0.6756540128575337,
-0.1408849374985956
],
[
-0.032829941309045145,
1.0912008113163811,
0.5386428692253968
],
[
-0.4269724349528573,
-0.5348103087721807,
-1.2364616362918026
],
[
0.06301062289183694,
1.9455407987105855,
-0.7478303367015321
],
[
0.7400991220595855,
-1.0492338607405987,
-0.7919313701588003
],
[
-1.3254915606456354,
-0.07254094008989333,
0.43188776910964616
],
[
0.17904992954588517,
-0.6034341018154014,
1.979270212384666
],
[
0.007513975262759612,
0.17727788327089936,
0.24198710618570377
],
[
0.41237068276094474,
0.30291540225227337,
-0.3214691538340787
],
[
-0.8004427270746496,
-1.6602706986388325,
-1.4998628869297281
],
[
0.059454614475925205,
0.8556881238131482,
-0.7335863598130679
],
[
0.19652125845099738,
-0.3798608099377341,
-0.5672649071069602
],
[
-0.4320551028068643,
0.180810381049286,
-0.3793879168657096
],
[
-0.14881615582782126,
0.11717782288189195,
-0.08509042587467976
],
[
0.7289060150225698,
0.49965187555533747,
0.29048864253959544
],
[
-0.12082764255112269,
-0.43744599403036943,
0.11682345444397382
],
[
-0.5868632874714094,
0.3171454904493108,
0.41023300253422673
],
[
0.9738447620194455,
2.358675484672382,
-0.9746840645677038
],
[
-0.9115306063894865,
-1.379162980066881,
0.6594602857376515
],
[
1.4957339808770138,
0.9571358498913798,
1.6571295903890502
],
[
-0.4511355879090819,
-0.8622223585643777,
0.11187641358018946
],
[
-1.1446089007127915,
0.3377953595868205,
-0.03214676136696298
],
[
0.45137599506233,
-1.0641306088472628,
0.6054556547311218
],
[
0.8168637753922408,
-0.4536464750162629,
-0.1538575684994767
],
[
-0.38827552017384065,
0.7619186045968876,
-0.7097767208572402
],
[
-0.18640974958567816,
-0.8159741807603321,
0.614811642184613
],
[
0.3940018679219769,
-0.7102543296624627,
0.5598996828859029
],
[
-0.13870686741160157,
0.1267232315146375,
0.004631402391594727
],
[
0.24495041796034153,
0.09077476468507156,
0.2539780864357558
],
[
1.1756835606817806,
-0.7126041825082899,
-1.514959012861793
],
[
0.5298081185923409,
-0.03899255832475564,
0.06448930865637126
],
[
-1.548587774340108,
2.736462392429962,
0.7643464697653081
],
[
-0.3002761399892454,
1.4261586981832335,
-1.216635404107617
],
[
1.4216118687794026,
1.6996061041006636,
0.2821739722430689
],
[
-2.3914402438273443,
-3.4080393695788205,
-0.980143604675871
],
[
0.24081925336258717,
0.7614704793284225,
0.9642907681944092
],
[
1.1087051666807113,
-0.05344090360681724,
-0.36235710220439143
],
[
0.21903628850532975,
0.9604490810423207,
0.33201649930593446
],
[
-1.115745375385955,
-0.29799387478402545,
0.5608974754309215
],
[
0.15881729531142566,
0.6816952181110806,
-0.23784830335189233
],
[
0.4004116677260555,
0.14609390972197334,
0.6630038204542097
],
[
-0.18877974429944064,
-0.04581532084427869,
-0.2384796592092911
],
[
-0.9124555703809495,
-1.4582763814630908,
0.6287036479582679
],
[
0.9065725231452534,
1.3661683894774783,
-0.6830663236609676
],
[
1.244687371615386,
-0.5065935681586186,
-0.48292897949599395
],
[
-0.3403184265103858,
-0.17955720964642863,
-0.12294961092355026
],
[
0.5685041898183907,
0.4944500381573754,
0.2543807251513426
],
[
-1.0130085561541753,
-1.5714995083067351,
0.28496338693417933
],
[
-0.12513553421655094,
1.8656295785241115,
-0.6616859267696933
],
[
-0.09447213897251848,
-0.5329500431837039,
0.4308327374141252
],
[
-1.293991515963482,
0.3696998416571769,
1.0147284490867068
],
[
-0.0077551035177373375,
-0.6456700804802524,
-0.6126930806777159
],
[
0.5718595441948974,
0.029911509273377348,
-0.7699830417086728
],
[
-0.12320529182777384,
2.288129898375745,
0.10539767645075668
],
[
0.7066249947246311,
-1.7523184364523714,
-0.04557938452175442
],
[
-0.46237429306565875,
-0.1041014103758525,
1.7696191935053285
],
[
0.07319766240134402,
-0.03495931934188716,
-0.9322896993093593
],
[
0.13885858177324184,
-1.2130448590005631,
-0.1349484552641634
],
[
0.15335215237887592,
0.12089661253014007,
0.45610746732602936
],
[
-1.6307459692852668,
0.10457516332767534,
0.7181405321957883
],
[
1.1780543962273713,
0.007894175469430675,
-0.45210801127891015
],
[
1.0273770686719184,
0.476541261731674,
-0.9276030605252736
],
[
-0.743977160902264,
-0.3601737204548454,
0.06770677477647664
],
[
-0.006128861291347271,
-0.29023531542026304,
0.03794083009149804
],
[
1.210201260997601,
-0.3268340826741779,
-0.21055371851475557
],
[
0.0020948086880366585,
0.5057811749499997,
-0.35966405935802487
],
[
-0.6866421610138753,
-0.5486475325834913,
0.00284840625487269
],
[
0.2260026536723192,
1.808631997101286,
-0.03144128441517243
],
[
0.40056613315882283,
-1.2575707628758002,
1.0080215798602614
],
[
-0.25810053522656656,
0.55591859452435,
0.6358191342418095
],
[
-0.30819312132130305,
0.2128641066874317,
-0.27906040735822035
],
[
1.405373860571043,
-0.32739459368806223,
-1.8976449796461803
],
[
0.0032837884312625657,
0.0319132849537353,
0.137085871540437
],
[
0.02248131514704816,
-0.25514296505437994,
-0.46942779997525264
],
[
0.15758800734208187,
-0.7095946658001828,
-0.4824677709931283
],
[
0.4117816514933683,
0.6695090859638776,
0.5673422799619819
],
[
-0.8667721213556221,
0.6763943557582373,
0.3813720350776763
],
[
0.24803676601688848,
-0.2032331998797976,
-0.48621109986929323
],
[
0.23769619986743193,
-0.46052468889822634,
0.13309462788961995
],
[
-1.0446373596727188,
0.72305587995827,
-0.07063437432809605
],
[
0.6432416574784184,
0.36882833715469726,
1.3757077408556948
],
[
0.9870301234728492,
-1.030626655112087,
0.5702675121230172
],
[
-0.026163970795794505,
0.753434840026467,
-1.7044741884067598
],
[
-0.5441774284036947,
-0.3600082452952927,
-0.008678336865049274
],
[
0.21358073758635363,
-0.10509627497573497,
-0.11428216133404935
],
[
0.3650216683352835,
-0.49980122524753223,
0.10218404985721935
],
[
-0.08589040252785572,
0.41966770708520934,
0.38403030993611953
],
[
0.11674513191157988,
0.20777236927846274,
0.3268879095168727
],
[
-0.12455894671580339,
-0.31474201212504527,
-0.6002411477118268
],
[
-0.07469235662427649,
-0.15057674338815222,
0.0904500784270288
],
[
-0.025489795101347794,
0.446335948402253,
-0.2213507420590779
],
[
-0.392285871659924,
0.18119608067707263,
-1.5131084372478794
],
[
-1.0588383017541854,
-0.37893096150247957,
2.876175719213031
],
[
-0.6676611852292103,
-0.43482296608024357,
-0.7869884708679687
],
[
-0.018031505218948446,
0.1247400602589044,
-0.013698007639271289
],
[
0.8747220937720956,
-0.01532823361257532,
0.2526157837692477
],
[
0.18276410142192492,
0.8116169385252101,
0.4553148731218818
],
[
-0.15019610779930478,
0.08942560239687461,
0.8097723330893902
],
[
-0.05520343406011036,
-1.077749390536124,
-1.0157934265438195
],
[
0.020928159982380942,
-0.18377394044753662,
0.12758935088382287
],
[
0.41500881303031417,
-0.2680431974416046,
-1.35364344019947
],
[
-0.11977563948286626,
-0.10354203951904259,
-0.009412919115331478
],
[
0.44632183113518353,
-0.7380560095627179,
0.1458300082580318
],
[
-1.5895287005578715,
0.5257412925957025,
0.8510333033027409
],
[
0.4225049811620594,
1.0027354443095344,
-1.1925345298505865
],
[
-0.24223883055439935,
0.007930714918584195,
0.15643407586405533
],
[
-0.4152537699273055,
1.4673843670654947,
0.20768149957597296
],
[
0.19723234366944756,
-0.5941517592570464,
0.07068017925419086
],
[
0.15162010684134591,
-1.7744950684312433,
1.5152909101371321
],
[
-0.07246039166612261,
-0.7785046409902217,
0.08925867142816953
],
[
0.01306860555938907,
0.5426907887510254,
-0.6339552767503775
],
[
-0.18505105787009546,
-0.17389356509510837,
1.736168995863244
],
[
-0.17152683302653018,
0.44337772243566315,
-0.01485890523212005
],
[
0.6830832518642134,
0.5746819581338396,
-0.5707111339070953
],
[
-0.10064294389428372,
-0.3731198992673723,
-0.10249347596997962
]
] |
[] | null | null | null | null | null | null | 4.277195
| 1.19188
| null |
CO_1068160652736843134899817
|
10681606527368431348998178719054331481940124597265976868264121974544365023724328048070429219421617833543580278236521687257379284662687460409295261584182326
|
12938367392603297680107543522376301515282073323075841517433562518433404030682740737283239210352325633458328345858990822297865166835116545260493173816386129
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.9099864645,
-12.3336428827,
-12.9186282926
],
[
13.3229480183,
-11.9490153106,
-12.177462609
],
[
14.7865104233,
-12.7174412662,
-12.5277288849
],
[
13.2929379648,
-13.1296084933,
-13.2138189132
],
[
14.1815231392,
-11.5176701541,
-14.1184067061
],
[
13.7320784473,
-10.5927329197,
-13.8408957473
],
[
15.7258985681,
-11.37516994,
-14.3856707011
],
[
15.8183363087,
-11.4401282344,
-15.4624059102
],
[
16.0766938058,
-10.4212815758,
-14.0391699856
],
[
16.4991413311,
-12.4990511022,
-13.6918202865
],
[
16.7328265647,
-13.760609504,
-14.3824461228
],
[
16.520377864,
-13.7499442609,
-15.4411429736
],
[
17.2904030938,
-14.8973143922,
-13.7948715227
],
[
17.5583110265,
-15.7859505208,
-14.3315205286
],
[
17.5866384348,
-14.8887179577,
-12.4396315847
],
[
17.9936497616,
-15.9468809764,
-11.6922865562
],
[
18.2040797478,
-16.6785793383,
-12.287777236
],
[
16.8277231488,
-12.5356893352,
-12.334548612
],
[
16.8474467815,
-11.7049240996,
-11.7204580995
],
[
17.3224373416,
-13.7091937861,
-11.7586257014
],
[
17.4611233784,
-13.7246667456,
-10.6900328423
],
[
13.249826945,
-12.1279763573,
-15.1141463867
],
[
12.445190099,
-13.0415830158,
-14.9514856483
],
[
13.1391678305,
-11.3684842264,
-16.2226073761
],
[
13.925841028,
-10.8892350797,
-16.5778981954
],
[
12.2960549627,
-11.7142106982,
-17.425858211
],
[
11.5922356479,
-12.4133202529,
-17.0574723042
],
[
11.5477344997,
-10.4058759146,
-17.8833975717
],
[
12.2006230665,
-9.5835963289,
-17.6309829142
],
[
11.5834473342,
-10.3660598834,
-18.9907577246
],
[
10.205563326,
-10.3486573898,
-17.2417961414
],
[
9.2032805091,
-11.3578604704,
-17.4223232162
],
[
9.4259200802,
-12.1228414004,
-18.1470052583
],
[
7.9688318169,
-11.4011796897,
-16.8074768543
],
[
7.2231571088,
-12.2211393054,
-16.8577596794
],
[
7.5299998546,
-10.2132921469,
-16.1349427539
],
[
6.2332757116,
-10.2900817542,
-15.6929111699
],
[
5.88533804,
-9.4138822242,
-15.5120028494
],
[
9.7421559667,
-9.2370082882,
-16.4353690997
],
[
10.4409357336,
-8.4506609114,
-16.2058467886
],
[
8.4201126563,
-9.1347609662,
-15.9624053355
],
[
8.130525739,
-8.1811204176,
-15.4668274353
],
[
13.2514920715,
-12.4538636904,
-18.3510312754
],
[
12.9780292322,
-13.5678664088,
-18.7155437508
],
[
14.4562052487,
-11.8184908829,
-18.3473780356
],
[
14.3509406334,
-10.8214942913,
-18.3281596932
],
[
15.5260112552,
-12.2640632712,
-19.1245799291
],
[
15.1474946437,
-13.164270469,
-19.6039631536
],
[
15.8280193834,
-11.1120053428,
-20.1967183831
],
[
16.283269423,
-10.2471624656,
-19.7009292932
],
[
16.4845944951,
-11.5262866048,
-20.9684029101
],
[
14.3819832384,
-10.690564444,
-20.6616429207
],
[
13.7817534894,
-9.8694633725,
-19.9231503933
],
[
13.9257841119,
-11.355625488,
-21.5851182499
],
[
16.7332883019,
-12.7160794088,
-18.1954774191
],
[
16.6437997411,
-12.3995667593,
-16.9943390622
],
[
17.889495679,
-13.2300643042,
-18.7682632976
],
[
18.0922452972,
-13.6249619941,
-20.2441294288
],
[
17.1589564305,
-13.9731951256,
-20.7037348627
],
[
18.4454465131,
-12.7503799293,
-20.7639284149
],
[
18.9644204804,
-13.691065187,
-17.8369658818
],
[
18.5604622731,
-14.4250410973,
-17.0758462404
],
[
19.9335720181,
-14.425203231,
-18.7876421489
],
[
20.4270864759,
-15.2763075006,
-18.2771506951
],
[
20.7403696146,
-13.7360224932,
-19.0569940637
],
[
19.111075539,
-14.7898720825,
-20.0785678508
],
[
18.5295707591,
-15.6885095854,
-19.9192776399
],
[
19.7952969591,
-14.9722277779,
-20.9397715259
],
[
19.7130553926,
-12.5846092801,
-17.1880835536
],
[
20.2496250488,
-11.6522957759,
-17.8296010766
],
[
19.7916573164,
-12.7455341137,
-15.881473208
],
[
19.4291096714,
-13.5413790516,
-15.4109308294
],
[
20.5971833459,
-11.9010567664,
-14.9710411808
],
[
20.9146493415,
-11.0100598986,
-15.56804652
],
[
19.5580004389,
-11.4175810484,
-13.9094304922
],
[
18.7573364272,
-10.8790128303,
-14.3755227397
],
[
19.0842668041,
-12.3183209976,
-13.5701978785
],
[
20.1783907879,
-10.6437718984,
-12.7686228023
],
[
19.4320767535,
-10.3172714411,
-12.0432188408
],
[
20.8571029278,
-11.3374147991,
-12.2666168288
],
[
20.9277089057,
-9.4669306663,
-13.3521006556
],
[
21.9802636816,
-9.7063072549,
-14.0437040322
],
[
20.3819912432,
-8.3923719069,
-13.3263908142
],
[
21.6571106015,
-12.8299214662,
-14.1979718636
],
[
21.2819770045,
-14.0105659056,
-13.9785748846
],
[
22.8172242212,
-12.0877153166,
-13.9137833051
],
[
22.6353943271,
-11.0550612842,
-14.150326659
],
[
23.8794225438,
-12.774959178,
-13.2287070442
],
[
23.5984026825,
-13.8679227761,
-13.2112007484
],
[
25.2532764021,
-12.6955339952,
-14.0098044897
],
[
25.3662636896,
-11.6634331301,
-14.303149076
],
[
25.2141999427,
-13.5483191616,
-15.1612449445
],
[
24.415507468,
-13.2656742256,
-15.6260554524
],
[
26.3971563709,
-13.1363249799,
-13.1218203702
],
[
26.0732335225,
-14.097472676,
-12.5780090485
],
[
27.1667883212,
-13.3476361063,
-13.8201674076
],
[
26.748024549,
-12.3790274365,
-12.4098794265
],
[
24.2477271385,
-12.1692795285,
-11.8641100823
],
[
24.6927447608,
-11.0152860673,
-11.748868587
],
[
24.2338425882,
-13.1464236454,
-10.8885667987
],
[
24.0383160274,
-14.0559747337,
-11.2624482465
],
[
24.8234545302,
-13.0026779857,
-9.5919788558
],
[
24.0754492006,
-12.7285498278,
-8.8020033511
],
[
25.4740025365,
-12.1323942447,
-9.5075673633
],
[
25.5859865972,
-14.2837067256,
-9.2645867526
],
[
26.2327653539,
-14.7881534734,
-10.1480036425
],
[
25.5161788747,
-14.5155553749,
-7.9302961824
],
[
24.9254249543,
-13.8954847573,
-7.3609717878
],
[
26.0794876323,
-15.5072604271,
-7.0436617534
],
[
27.0258103597,
-15.847913716,
-7.4859242351
],
[
26.2453972627,
-14.8960004963,
-5.588278703
],
[
26.2977791432,
-15.726885712,
-4.8703707677
],
[
24.9786438134,
-14.2867655191,
-5.1183632711
],
[
24.2940102035,
-14.7187377481,
-5.6352981068
],
[
27.2938859364,
-13.799740261,
-5.5576951748
],
[
28.2283712955,
-14.2999943253,
-5.6586086691
],
[
27.143882081,
-13.2086153021,
-6.4482479998
],
[
27.3951043486,
-13.1196218837,
-4.6960577448
],
[
25.2144210765,
-16.8440494577,
-6.9026360665
],
[
25.6063329247,
-17.6791024373,
-6.1284050661
],
[
24.0164482053,
-16.8334004361,
-7.534824907
],
[
24.0458075967,
-16.365128538,
-8.4301750749
],
[
23.1199239358,
-17.9797706638,
-7.4987764273
],
[
23.4094017352,
-18.6203691426,
-6.6662504701
],
[
21.6548242299,
-17.5248810193,
-7.4707662161
],
[
20.9447037383,
-18.3430975252,
-7.3924082298
],
[
21.4153219614,
-16.9909724452,
-6.5651082164
],
[
21.3778870163,
-16.6583116116,
-8.6567973981
],
[
21.1090657048,
-17.0188494021,
-9.9447454454
],
[
21.0059130317,
-17.9888594036,
-10.3957616954
],
[
20.955750773,
-15.9259877177,
-10.7660537442
],
[
20.5761868808,
-15.9911496682,
-11.736607165
],
[
20.896906133,
-14.7819147684,
-9.9531736533
],
[
21.244828699,
-15.2217818991,
-8.5969919052
],
[
21.450689406,
-14.2139917102,
-7.6320474009
],
[
21.663622637,
-14.4603500424,
-6.5914336074
],
[
21.2180327522,
-12.8869596879,
-7.9762987959
],
[
21.397073124,
-12.1317192503,
-7.2361405046
],
[
20.7035100856,
-13.4449014909,
-10.2821061263
],
[
20.4755771614,
-13.0708921803,
-11.262665278
],
[
20.8591469674,
-12.5118206237,
-9.2704331006
],
[
20.7007688045,
-11.470521463,
-9.4790823344
],
[
23.5112793544,
-18.7600187259,
-8.8787198891
],
[
24.1237559914,
-18.298248208,
-9.8856034246
],
[
22.0316799533,
-22.085172944,
-9.0443315832
],
[
22.3990283656,
-22.5483231733,
-7.9358825201
],
[
20.9255990647,
-22.1499432708,
-9.6325253255
],
[
22.9344415769,
-19.9709610462,
-8.8536685462
],
[
22.5716113808,
-20.299215986,
-7.9787632279
],
[
23.1275803234,
-21.1053327932,
-9.7080561922
],
[
22.8711785875,
-20.8324480218,
-10.7419731317
],
[
24.6041205415,
-21.5650046083,
-9.5438177276
],
[
25.2393332503,
-20.667088408,
-9.6114765839
],
[
24.604159456,
-21.893979631,
-8.5101904159
],
[
25.1660102931,
-22.5730144784,
-10.6539425236
],
[
25.4030168168,
-23.960770195,
-10.4403417014
],
[
25.3457872966,
-24.3986400237,
-9.4537528626
],
[
25.8391024906,
-24.7266039041,
-11.5321877871
],
[
26.0903968829,
-25.7606851164,
-11.4321602841
],
[
26.0076313524,
-24.1385873149,
-12.8093930224
],
[
26.6063200729,
-25.0236840026,
-13.6670424576
],
[
26.8263993215,
-24.616925154,
-14.4997740652
],
[
25.2484831129,
-22.0692818011,
-11.9756948563
],
[
25.0355294712,
-21.0272428411,
-12.1354806686
],
[
25.6350165871,
-22.8408792927,
-13.0510869023
],
[
25.8016227094,
-22.3302747736,
-14.0006644399
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_86532",
"chig_aimd_train_dir10_file1088_ix86_215486"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879285748369019065932489
|
4879285748369019065932489627973281638768997594822035548753239967895414104687371794221444106588933034578978233208361444914663852621493837367627851104598691
| 2025-04-16T16:07:44
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.121727
|
[
[
1.746733073616366,
-1.2940652697041626,
-0.030058812669343054
],
[
-0.5999895185829822,
-0.010926653145065196,
0.8235849523654576
],
[
-0.7704199776552046,
0.12993959829474747,
-1.0148914507312699
],
[
0.9247406077529352,
0.3271769760706095,
0.5668697188688668
],
[
0.34111298809774293,
-0.6828300417538408,
1.3652964332659905
],
[
-0.7366942756141778,
0.022099201979939587,
-0.12011110144977466
],
[
-1.5212119145351937,
0.6630119648220467,
-0.08473844115417735
],
[
0.06394286592906154,
-0.4516491402341041,
-0.11397246038629022
],
[
0.34025970433934527,
-0.01986929148143055,
-0.41417854738335447
],
[
0.42134898161869505,
0.12266292536609057,
-0.6412248665552522
],
[
0.01924740518636826,
1.5912402831331112,
0.030444085078369057
],
[
0.442244547802896,
-0.5390047833806594,
-0.4210877468705839
],
[
-0.3303073249383579,
0.8584399051573869,
0.15275483796539366
],
[
-0.4263412342003589,
-0.4673295436046067,
0.44748127019774137
],
[
-0.3498024952367552,
-0.6485113981690658,
-1.9492655394889569
],
[
0.5279753228980556,
0.4660394300240826,
0.3085255056804521
],
[
0.12672356077240837,
-0.21980860478461192,
-0.03958987001709932
],
[
0.1415866592791148,
-0.4001827492199869,
0.377551632671736
],
[
0.6242028438927586,
-0.41197744830036803,
0.10225909885987454
],
[
-0.47160934223510337,
-0.43430279050386317,
1.4734815325344008
],
[
-0.05955732113133557,
0.12722023659581813,
-0.7152988226630161
],
[
-1.8191966326878217,
2.2108540002436023,
-2.73852145079904
],
[
0.40248484880448004,
0.5998508248695547,
2.2260198744003246
],
[
0.9911609914664959,
-2.849567794654249,
-0.6709832546383319
],
[
0.06181918596045303,
0.7919333212151782,
1.0122082175895653
],
[
-1.9741463056751392,
0.6649384792509385,
-1.7345165762834982
],
[
0.6880864679133064,
0.30336964191917815,
0.5065991791464168
],
[
1.2249642896322028,
1.8359813040357178,
-0.15483719744432417
],
[
-0.12291893280694642,
-0.1578302403793322,
0.19658172487188214
],
[
-0.21728850118098464,
-0.6950575923517116,
0.49211910266711223
],
[
1.6900320364361572,
0.17456906598405444,
-0.2211363462697305
],
[
-1.3331392907552593,
-0.7776640622279588,
-0.5386505646053644
],
[
-0.09262919071010756,
-0.3283761247087928,
0.3672211537830787
],
[
1.3377272746593136,
1.0333294668460362,
-0.4824374302977111
],
[
-0.544790669641417,
-0.21571002854276036,
0.28859762808491113
],
[
0.05343553480035463,
0.5701893746280482,
-0.9503660053542583
],
[
-0.22971246084204064,
-0.5158589172064013,
0.4530477755432319
],
[
0.22629304814169401,
0.15123866579547215,
-0.04894587379742223
],
[
-0.05759143726914376,
0.9280478578412279,
-0.754294630027263
],
[
-0.2833078897466745,
-0.14189554116415456,
-0.29082831682906046
],
[
0.3285585253504527,
-1.5350829893107183,
2.564320546704479
],
[
-0.5494759315293697,
-0.0473482579491298,
-0.22515402306093166
],
[
-1.13319864953644,
0.06209891084536772,
1.686119354777931
],
[
0.6089693031824095,
0.539643916252184,
-1.724382269718968
],
[
1.123751272642986,
-0.6660480534486066,
-1.3137362500465246
],
[
-0.47085598140732576,
-0.12789679056540337,
0.844465574056454
],
[
-1.2164466115113801,
0.019593259181599366,
1.3470077369108941
],
[
-0.4356773791111613,
0.5871270474361435,
-1.1202514394123828
],
[
0.21534753750611393,
-1.2313681165370491,
0.8916077982751617
],
[
-0.16850064662334452,
0.5049475378123116,
-0.7970110121066813
],
[
-0.15106246118640998,
0.39501768256795955,
0.3577825362347858
],
[
3.057566470145722,
0.6181193031648349,
-0.9464544937856312
],
[
-1.3223366725499706,
-0.8390477163493988,
0.9942118830870531
],
[
-1.4090430982853406,
0.6733826512546937,
-0.35243482948090143
],
[
0.0023092589001560944,
0.3373743640702217,
-0.6384929331959797
],
[
0.2523909850670232,
-0.40679375273346835,
0.7984334356094718
],
[
2.1358197733710087,
-0.981418039055768,
0.5498054314816002
],
[
-0.7249082896196016,
-0.16609150288850877,
0.9544393511989882
],
[
-0.38606928902345,
0.27708794922516505,
-0.11668635259662866
],
[
0.3603092957434347,
-0.7653486324589224,
-0.32525283719571774
],
[
0.1517971876570381,
1.257368506085758,
-0.850193668775573
],
[
-0.6270174508850505,
0.1383032001056231,
-0.49756844122665905
],
[
0.291646106055528,
-1.884846931455754,
0.2200847432088486
],
[
-0.22807691232163024,
0.5286041100006137,
0.41912755563034837
],
[
0.15643778749710907,
0.0555841839367791,
0.10461403751374974
],
[
1.0782447466073117,
1.3334819310858008,
-0.2545106840098563
],
[
-0.19922601852018604,
-0.14319930397590847,
0.5831824740334969
],
[
-0.2892776732753233,
-0.25037475197727055,
-0.4158887421779069
],
[
-1.0792463052081562,
0.2503358451375329,
0.030953923049198813
],
[
0.01797979542208634,
0.12915732809045757,
-0.07906123444806254
],
[
1.2646940724328235,
-0.6599493586998061,
1.1218722230347364
],
[
-1.6674110125909827,
0.9869445627117728,
-0.8514554036016122
],
[
1.1564160381177246,
-1.1863516267465948,
0.7034162035943903
],
[
0.07244574377702569,
0.21391993023428593,
-0.09576198860259812
],
[
1.1361190598398718,
0.2613485434063457,
-1.3659045233883387
],
[
-0.011522299500584185,
-0.2603393220791968,
0.3289867781437042
],
[
-0.7641063619373063,
-0.26198521636857364,
0.20115836979138002
],
[
-0.5211350933898434,
-0.454469448011768,
0.6005230304596532
],
[
0.3762682593515302,
0.6561402462979272,
-0.08201271743319552
],
[
-0.48968183324368175,
0.6824120476531206,
-0.28168573194932667
],
[
0.5304403098392906,
-0.39700594779515636,
0.38526675449998776
],
[
-2.5387940924238794,
-0.09069123661453117,
-2.4095754815709562
],
[
2.408517706967724,
0.3791249922905263,
2.403188778791335
],
[
-0.5806117463673098,
-0.6890561674233936,
-0.7604682077892643
],
[
-0.1965522957578968,
1.2919757454672918,
-0.09070691581515841
],
[
1.4621759173007287,
-1.0080880545551805,
0.3566399872795332
],
[
-0.12224734491531063,
0.12006419718368445,
0.09871326750233592
],
[
0.0001620873419927459,
-1.0471397622697374,
-0.8823659408169338
],
[
0.1483536901589213,
-0.11626524279220857,
0.13269892807746939
],
[
-1.070129930335441,
1.537410485281788,
2.385315224783704
],
[
0.1675163699737641,
-0.05919840567081277,
-0.3379888053300677
],
[
-0.17847681421799436,
-0.6603514912836128,
-0.5455866543842632
],
[
-0.006125318368886899,
0.32920294267314315,
0.027528787794371266
],
[
1.627787824952835,
-1.366367032595456,
-0.8949840482749964
],
[
0.053414339851780256,
0.24066685871629628,
-0.24908374858442342
],
[
-1.250788341236058,
0.18590614030110938,
0.4093687417027068
],
[
-0.22457935940517607,
0.8009625706721205,
0.36498664456033153
],
[
0.6817309575454851,
1.0216072071963906,
-0.07571861227907668
],
[
-0.2060443074878467,
0.047800538396240815,
-0.34342282932156
],
[
0.5241074393446413,
-0.5605360347537757,
0.46617376719460774
],
[
-0.04649065030149283,
1.106498268851363,
-0.4554900137657505
],
[
0.051508122395724075,
-1.0961425786135541,
0.7350275210762746
],
[
-0.44167058347976124,
-0.00354518372655124,
-0.23378716725607165
],
[
-0.20428812545091307,
-0.35677197066516725,
-0.6154320998819092
],
[
-1.5521406561677655,
0.18128734494465973,
0.12343633010081372
],
[
-0.0025606077517245722,
-0.41028091634273844,
-0.137643106303444
],
[
0.6848188648144512,
-0.4031283817571247,
0.6036599726462353
],
[
0.6086510388114684,
0.968830726723269,
0.09576762408064377
],
[
-0.4640294963701946,
-0.35564024095699803,
-0.25362143768368883
],
[
-0.40808069074524334,
-0.15485430252157908,
-0.05244231648932663
],
[
-0.5894788458960716,
-0.40460299941944833,
1.3519509110367247
],
[
0.6670531141548325,
0.43358870659067306,
-0.5377996210261647
],
[
0.9303631876016061,
-0.18825099985760116,
-1.321829104008735
],
[
0.312949181793414,
0.1878019004215164,
0.06388515602158105
],
[
0.6278959949730945,
1.050900169011771,
0.022582293879445985
],
[
-0.8412738254172802,
-0.14051890898176603,
0.7130014170426123
],
[
0.2506639355399673,
0.022374270996705505,
0.1632955003208418
],
[
0.02063894920829816,
-0.2548680157677125,
-0.5267900248553588
],
[
0.9375970679046011,
-0.8496225997439112,
-0.030134999107934077
],
[
-0.3645285708091359,
0.4501379667957952,
-0.922859441098853
],
[
-0.9244799417227919,
-0.12273325591440915,
1.4947186315457321
],
[
-0.7144194241374509,
0.24072832651618672,
-0.47688637285606666
],
[
1.9787067190028735,
0.25719997984836734,
0.15538614089800953
],
[
-0.653026782095207,
0.6061562037009034,
0.07758285345105166
],
[
1.3462049738117894,
0.12369762471397411,
-0.9082409892793374
],
[
0.030584444128621352,
0.36665271609244543,
1.0073576655794845
],
[
0.02908032660270864,
-0.6640246855334384,
-0.0374364752149522
],
[
0.3284160274852589,
0.32464104904600904,
1.3507399662626998
],
[
-1.7251388333268804,
-0.30201346453566413,
0.4755879978987456
],
[
-0.22214372538604557,
0.1438615529198607,
0.34957860539482394
],
[
-0.8006930337301333,
0.24052879358588586,
-0.1840844522945993
],
[
-0.7266074420337053,
0.31573640596794955,
-0.10718071340455776
],
[
1.6624069230563983,
0.034975632567808765,
-0.39130892575773857
],
[
1.634886766713674,
-0.5551315323949811,
-0.526938460244983
],
[
-1.0505293757812486,
0.7265565730686714,
-0.6548935811374683
],
[
0.0922896388718797,
0.0664969973709123,
-0.3311057342156989
],
[
-0.46469590049279275,
-0.6384679885184111,
-0.8148672977687417
],
[
0.43847596131822336,
0.08493262976826305,
0.4687812166262346
],
[
-0.19910551017603853,
0.1762023396325932,
-0.8276951369845872
],
[
-0.26459122359674125,
0.060431671944793326,
0.025312785035259282
],
[
1.2983062322445253,
-0.15177579678648437,
1.1478061378885265
],
[
-0.6276857924583336,
0.09291202857758343,
-0.28952486966938445
],
[
-2.0813056935164695,
-2.1672146732575643,
0.30959372945591773
],
[
0.3782139768555393,
0.022075318546425998,
0.16597857563650764
],
[
-0.21879451261936464,
0.06623777082308978,
0.09355485131305287
],
[
-0.6569233110746892,
0.17106593201232667,
0.27591901338888464
],
[
1.2634616823654732,
-0.23699766998249341,
-0.788797516464532
],
[
-1.0679021504884576,
0.8777099692648975,
0.3496078113754439
],
[
0.1297410721857295,
-0.08895315014930374,
0.0043459903270009455
],
[
1.2286855065360844,
0.20016061534230176,
-1.204184622183357
],
[
-0.0276825919904582,
0.32729560955026,
-0.8632728677275413
],
[
0.7065279153838506,
0.09567119781312781,
1.189901273140454
],
[
0.5709525723718736,
-0.43592157681048255,
0.44753604943894704
],
[
-0.6739062554657131,
0.6053440717215903,
-0.3299187327402369
],
[
-2.2494546112063403,
1.1398848517151996,
-0.6708379812117635
],
[
-0.7713250446812067,
-1.9045280398759947,
1.0505060066429308
],
[
-0.48798603055119755,
0.6936490357712393,
-0.12163700985361567
],
[
0.833612032463359,
0.9028627785617196,
0.19012763037363303
],
[
-0.016946456643504006,
0.059978798289467,
-0.4835796908122718
],
[
-0.30547836651002763,
-2.452965323685369,
1.0798733290129
],
[
0.18905910183064398,
1.7040108356466752,
-1.4101333115818524
],
[
0.04823751243871311,
0.2927319818571075,
-0.15053358340877898
],
[
1.8469362216474468,
-1.2422826197982544,
1.0903081091441886
],
[
0.1964536218298952,
-0.383861055115048,
-0.2449902717563128
],
[
-0.5314113481495701,
1.4644120456009442,
-0.41261563421565894
],
[
0.009943824141221292,
-0.39909142842006384,
0.19863470421732213
]
] |
[] | null | null | null | null | null | null | 3.961925
| 1.215391
| null |
CO_7275337228580729305652264
|
7275337228580729305652264244740248333414732077735554134312162201533748622861798049918269610719359776760735073173817572112099599953253108291092032073375998
|
6104040646614527615315850676769434710969322976235658330251445548637904103679731211667299754534051952500651794722586436000748977510446025449939103729582310
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.3921468718,
-16.2559138561,
-15.8293092988
],
[
14.9174343355,
-17.0776120909,
-15.4815610812
],
[
16.404886503,
-16.5860910704,
-15.9216056539
],
[
14.9503116799,
-15.9607911331,
-16.7492042357
],
[
15.6169749148,
-15.0558020866,
-14.9581495156
],
[
15.0742080347,
-15.150007629,
-14.0236115285
],
[
17.1435639959,
-14.9654715595,
-14.444979982
],
[
17.3696999398,
-13.8831525419,
-14.3104119205
],
[
17.1349685745,
-15.4438068788,
-13.451311936
],
[
18.0403984402,
-15.583393061,
-15.442736229
],
[
18.2949287345,
-14.9116088217,
-16.6426934569
],
[
17.7624919783,
-13.9471031875,
-16.75489432
],
[
19.2991907185,
-15.3340553833,
-17.4947178553
],
[
19.6171042548,
-14.7655256593,
-18.3866581322
],
[
20.0238887635,
-16.4733204204,
-17.1435425789
],
[
20.7558652042,
-16.9567085809,
-18.2036045675
],
[
21.4504693568,
-17.5326469652,
-17.8560870204
],
[
18.730812951,
-16.7448576207,
-15.1798818803
],
[
18.4542593726,
-17.2271794206,
-14.2482397547
],
[
19.776685266,
-17.1924486969,
-15.9975904193
],
[
20.3688438243,
-18.0111489421,
-15.5698440646
],
[
15.1029207826,
-13.9884048857,
-15.8338799313
],
[
14.98927898,
-14.2101962624,
-17.0827915692
],
[
14.6275972973,
-12.8452430527,
-15.2525154459
],
[
14.8158683308,
-12.8063244963,
-14.2769315623
],
[
14.4086213924,
-11.7180344111,
-16.0875046353
],
[
13.9145932125,
-12.1422029405,
-17.0004079459
],
[
13.3499045716,
-10.7238810288,
-15.5216781092
],
[
13.8209418549,
-10.1984192286,
-14.6738041806
],
[
13.3027561109,
-9.915299965,
-16.3002321407
],
[
11.9998042143,
-11.2988197405,
-15.1758193081
],
[
10.9155966244,
-11.0982493777,
-15.9950751111
],
[
11.0139886352,
-10.4270181555,
-16.8618389235
],
[
9.6924488985,
-11.8280212404,
-15.8121630437
],
[
8.9662653277,
-11.6744174215,
-16.6017692324
],
[
9.59488983,
-12.6976783286,
-14.7343491857
],
[
8.5280974354,
-13.4767352981,
-14.4065501107
],
[
7.7764696369,
-13.3137477518,
-14.9959097607
],
[
11.8946236747,
-12.1527226011,
-14.0710127134
],
[
12.7021294789,
-12.2261291214,
-13.3340340343
],
[
10.7044694706,
-12.797015212,
-13.9197772762
],
[
10.6702895937,
-13.4470062065,
-13.040329645
],
[
15.7384154227,
-11.0742519467,
-16.5639783139
],
[
15.7743537555,
-10.5553632676,
-17.6453199354
],
[
16.6945182121,
-11.1374259428,
-15.6093579732
],
[
16.3837591724,
-11.1961051644,
-14.6616255387
],
[
17.9752613709,
-10.4324703501,
-15.6887050184
],
[
18.0223134133,
-9.895972467,
-16.5978730471
],
[
17.9726681591,
-9.3823846565,
-14.5157555124
],
[
18.3811876007,
-9.8794948341,
-13.588816759
],
[
18.6242797717,
-8.5754018348,
-14.8521250619
],
[
16.3908395546,
-9.0182697676,
-14.2536831485
],
[
15.8749947284,
-9.7558287577,
-13.4037103911
],
[
16.0084861219,
-8.155759055,
-15.0309621703
],
[
19.085957229,
-11.4507392954,
-15.6686269323
],
[
19.0421521806,
-12.4890546277,
-15.0157722913
],
[
20.1309231043,
-11.1384369348,
-16.4807019123
],
[
20.176081576,
-10.1697243467,
-17.6337767825
],
[
19.6471471141,
-10.6458384954,
-18.46260653
],
[
19.7280324411,
-9.1841626,
-17.3560051277
],
[
21.4331648798,
-11.9769444819,
-16.3821788283
],
[
21.3032304921,
-13.0609974903,
-16.3015216512
],
[
22.1544247048,
-11.4989731641,
-17.698483021
],
[
21.9544670269,
-12.2145802629,
-18.5326513504
],
[
23.2354612474,
-11.5317891212,
-17.5640308383
],
[
21.6382852658,
-10.1148128973,
-17.9495267099
],
[
21.850944854,
-9.7567926794,
-18.9810150149
],
[
22.1485055348,
-9.4245465016,
-17.2376119315
],
[
22.3766631462,
-11.741445914,
-15.1492947313
],
[
23.2517000923,
-12.5585965183,
-14.9101428966
],
[
22.0653692595,
-10.6495353452,
-14.411448371
],
[
21.3522644135,
-10.0528729841,
-14.6983193492
],
[
22.617154479,
-10.2877367366,
-13.0948251424
],
[
23.7053291897,
-10.3879857599,
-13.1688917652
],
[
22.2704402761,
-8.865791407,
-12.6627345333
],
[
22.420328577,
-8.2223509214,
-13.5549201652
],
[
21.2441474512,
-8.6726927483,
-12.4035442796
],
[
23.17975546,
-8.3233789152,
-11.5644245319
],
[
22.7423243504,
-8.7331193153,
-10.6218055435
],
[
24.1999483237,
-8.7830022937,
-11.5813413458
],
[
23.1307490553,
-6.7125137466,
-11.5983620446
],
[
23.9831640026,
-6.2175801253,
-10.7653016039
],
[
22.2465894622,
-6.3039753951,
-12.4546535212
],
[
22.2619745112,
-11.449831593,
-12.1007153073
],
[
22.9738904443,
-12.4257474093,
-11.8403172408
],
[
20.9100074037,
-11.458803993,
-11.7436491335
],
[
20.4505025154,
-10.5622554853,
-11.6500500755
],
[
20.5632075869,
-12.4277447058,
-10.6897308208
],
[
21.1214427887,
-12.2581321179,
-9.7693987747
],
[
19.1138877078,
-12.2158184068,
-10.4349392738
],
[
18.5031173505,
-12.2342047785,
-11.3400217031
],
[
19.1569591145,
-10.8329934902,
-9.9105406529
],
[
18.2339929336,
-10.5445200798,
-9.8993264687
],
[
18.4454899607,
-13.0587390601,
-9.3148632288
],
[
19.1864968185,
-13.4556276309,
-8.6021037669
],
[
17.8479235979,
-12.3706376417,
-8.7674762073
],
[
17.9635776677,
-13.9743599401,
-9.7277366637
],
[
20.6759617306,
-13.9275235907,
-11.1081039553
],
[
20.727196654,
-14.8414110995,
-10.2921501367
],
[
20.6007576123,
-14.0775928785,
-12.4573963617
],
[
20.6849304372,
-13.2704379121,
-13.026375354
],
[
20.2882929728,
-15.2938236573,
-13.1303258768
],
[
20.1187470555,
-15.0300482608,
-14.1649177278
],
[
19.4174986494,
-15.694675126,
-12.5959229016
],
[
21.3213808956,
-16.4746460154,
-13.1332998916
],
[
20.9387286036,
-17.6203914637,
-13.347728649
],
[
22.5543137234,
-16.070800569,
-12.9129899026
],
[
22.591029991,
-15.09444438,
-12.7093547165
],
[
23.7437414988,
-16.8867874328,
-12.704390049
],
[
23.4783594554,
-17.9417204948,
-12.7854696682
],
[
24.731786739,
-16.5383811521,
-13.8228476244
],
[
25.6149289823,
-17.0971491389,
-13.4879884547
],
[
24.8077487694,
-15.1168490166,
-13.7718916871
],
[
24.7850579034,
-14.8397018457,
-12.8465735735
],
[
24.1922222382,
-16.9325263326,
-15.212922209
],
[
24.9935096592,
-16.8100406294,
-15.995973349
],
[
23.7359520277,
-17.9274605189,
-15.2608835655
],
[
23.4166191438,
-16.165017135,
-15.3516133059
],
[
24.2816775945,
-16.7784415602,
-11.2405549539
],
[
25.4160859261,
-17.1562239215,
-10.9208724489
],
[
23.3654394859,
-16.3957850598,
-10.3496453592
],
[
22.4037415946,
-16.2439279021,
-10.5799847819
],
[
23.6061975032,
-16.3925500626,
-8.9026458514
],
[
24.676419434,
-16.7068713926,
-8.8291564675
],
[
23.4181291554,
-14.9679187339,
-8.3073522932
],
[
23.8848386991,
-14.3653387526,
-9.1229182912
],
[
22.3873095414,
-14.6025271042,
-8.2141843989
],
[
24.1436897993,
-15.0314040234,
-6.9833218667
],
[
25.5090809529,
-15.259384204,
-6.7910982369
],
[
26.2893096542,
-15.3616624443,
-7.5506571892
],
[
25.7647583153,
-15.5102310066,
-5.4360352158
],
[
26.6444865316,
-15.9082380472,
-5.09498709
],
[
24.5424594012,
-15.4401462993,
-4.715679711
],
[
23.5044905992,
-15.1173177826,
-5.6272406964
],
[
22.2419206197,
-15.0626795544,
-5.0378242645
],
[
21.3485532767,
-14.9350496191,
-5.6406872434
],
[
22.0289165173,
-15.1086525801,
-3.666328627
],
[
20.9747957963,
-15.0702392336,
-3.378748578
],
[
24.3736733207,
-15.5985435526,
-3.3293214936
],
[
25.2338820585,
-15.8544353067,
-2.7095590201
],
[
23.0892454145,
-15.4157217001,
-2.8245652902
],
[
23.0402154589,
-15.523600774,
-1.7353393302
],
[
22.7892630499,
-17.3058667703,
-8.0442751939
],
[
21.5575725965,
-17.1342916447,
-8.0608719425
],
[
23.6047762722,
-20.3449514219,
-5.9134763625
],
[
23.3406787328,
-20.7919312794,
-4.7882411542
],
[
24.6154274066,
-20.5501641477,
-6.6094194127
],
[
23.3655131636,
-18.3084363433,
-7.3054730726
],
[
24.3363403222,
-18.5783547114,
-7.4139818255
],
[
22.545320901,
-19.4155655664,
-6.6646977231
],
[
21.8085001184,
-19.1051188847,
-5.9030151678
],
[
22.0435659747,
-20.1977261546,
-7.9755119495
],
[
21.5331952511,
-19.5132879887,
-8.6921054825
],
[
23.0070909714,
-20.6495086063,
-8.3124981284
],
[
21.1531468325,
-21.2666600689,
-7.4714154338
],
[
21.6653991038,
-22.4055158617,
-6.8947773709
],
[
22.7228565181,
-22.7232722523,
-6.9300529976
],
[
20.7832446429,
-23.2364885558,
-6.1406423506
],
[
21.1913387955,
-24.0294292835,
-5.4990562441
],
[
19.4607110438,
-22.8681111006,
-5.9370821823
],
[
18.6588182842,
-23.6970462474,
-5.0468233184
],
[
19.2287578107,
-24.4229214488,
-4.7468663351
],
[
19.7299227706,
-20.9593670829,
-7.3843962323
],
[
19.3498553512,
-19.9871163506,
-7.7133945605
],
[
18.9117941836,
-21.8021988111,
-6.6208653958
],
[
17.8756977782,
-21.4885508293,
-6.4943752146
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_80011",
"chig_aimd_train_dir25_file2527_ix112_502312"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879465731694399385488862
|
4879465731694399385488862711797415716291194933100449126450258845728462878873047116017785634018482641925950214574663771454738507222859937036677458728996412
| 2025-04-16T17:26:14
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.200856
|
[
[
2.8093833885061805,
2.2502063366298177,
-0.7912643809914026
],
[
0.3646760592425266,
0.03672885128480434,
-0.3139433470606757
],
[
-2.231697429412181,
-2.5268846211595246,
-0.19959080347667432
],
[
-3.568438819229,
-1.6767665564988818,
0.273535796662653
],
[
0.8802077486474306,
-0.8541427238934979,
1.529241093854107
],
[
0.6535394554924605,
0.3031556597428983,
-0.10441217528880518
],
[
1.8242338167100893,
0.9605608191567526,
0.8711095400960253
],
[
0.00846997383998349,
1.0936747535247566,
0.05543285325568179
],
[
-1.0076659841888338,
-0.8492591100493977,
0.510527493745914
],
[
-0.5383312988554178,
-0.23361452189630147,
0.27303367311976107
],
[
0.26573056432958153,
0.2329019999166692,
-1.014308718899558
],
[
0.18292746769906085,
0.29014088374734265,
-0.1234689184567165
],
[
-0.16057019837634337,
0.23288933573761347,
-0.15633159234201036
],
[
0.44983389044152733,
-0.2850616581336677,
-0.007794772276283661
],
[
0.46839575101636793,
0.6321941803371278,
-0.258984053555976
],
[
-0.7412198148295833,
-1.1145081035959514,
-0.4544845394464571
],
[
0.22655015764368389,
0.4397168005209345,
0.35283677974842176
],
[
0.8002445356656797,
-0.6578573827170545,
-2.7602950957565837
],
[
-0.7097753929416022,
-0.649828875519376,
0.8151285896607635
],
[
0.5513456585167672,
1.6338111278355167,
1.1170185662055105
],
[
-0.960262263992709,
-1.1231829710092829,
0.46307366106128683
],
[
-2.1581598940782536,
-0.43586148862786356,
-3.341590122748104
],
[
1.0037731940537913,
-0.21684903457555252,
2.3900762676605956
],
[
0.2900982598322741,
-0.2973002674388187,
0.848454676171191
],
[
0.11245052484480876,
0.0068880263077638875,
-0.2775496774655037
],
[
1.2691842177984274,
1.7883804182998766,
-1.0452976956562334
],
[
-0.19603546990313597,
-0.5511584958825531,
0.5792653732461803
],
[
0.6025817269172968,
-0.4749864548358751,
1.0826051807380144
],
[
-0.09470871748375294,
0.2072575380182975,
-0.5991520473610032
],
[
0.28911339813789416,
-0.17454045865392703,
0.04129523206949384
],
[
-1.209061623660653,
-1.1571208592751119,
0.9649434632207282
],
[
-1.0741383144383148,
0.3590695531595803,
0.03768900776181274
],
[
0.022619600689685392,
0.017998993054926533,
0.14200237034454763
],
[
2.7962258343681548,
0.6097091072976697,
-0.6589565839343702
],
[
-0.21864314384232691,
-0.4154776897017614,
0.19082651400658987
],
[
-0.7848618411851153,
-0.5372943790584346,
0.9184650743697781
],
[
0.1434406744122218,
0.0208815468781212,
-0.46586093965859443
],
[
-0.1811542105173969,
-0.12211414245958274,
-0.16049369900681304
],
[
-0.7231281561206894,
0.5410757249620141,
-0.20722238907096985
],
[
-0.7133560031716186,
-0.3615680890186447,
0.3535841785615214
],
[
0.8323115948829773,
0.6819308170124182,
-0.8035466509654298
],
[
-0.022963343081361005,
0.5399181308314287,
0.08294952926213363
],
[
-2.637987172853706,
0.1325243969686477,
-2.182906685005345
],
[
0.811493080459443,
-1.23349475166218,
0.841562015764387
],
[
0.6741439033844183,
0.863273335763381,
0.3824908720311472
],
[
-0.30905570593144394,
-0.33637269118155594,
-0.20914554561482618
],
[
-0.2626774440965089,
-1.2858979817166212,
0.8878742791036586
],
[
-0.09765485887380934,
0.28214166688558073,
-0.20817042287550439
],
[
-0.04653540758922571,
0.7084862644132522,
0.7886568308776474
],
[
-0.07938391794809388,
-0.6455754420007983,
0.03301172697338093
],
[
-0.3122332992076078,
0.24960530377807527,
0.021315930396643982
],
[
-0.12379854902359988,
-1.7279898926918904,
-1.073558779944461
],
[
0.36736707484063436,
0.37499782232424034,
2.223025318512254
],
[
0.7036474731642114,
1.8367211163143942,
-1.0737927080666965
],
[
0.383638846936773,
-0.0726876312296735,
0.7908283321360552
],
[
0.32650840047940666,
0.1791221023050376,
-0.5360440485242781
],
[
-1.0173056557839062,
0.1999557244900927,
-0.34721173726931565
],
[
0.7691456902167924,
-0.23193535080295538,
0.7351631126916954
],
[
-0.22548900882858464,
0.036302884247978895,
0.2148465568414351
],
[
0.02173738850680519,
-0.18306443621061447,
-0.9586811654557333
],
[
1.0139730065878982,
-0.67879283535089,
0.6084385206077567
],
[
-0.009951190263418088,
-0.2533332636634136,
-0.3272884801671216
],
[
-1.2975230450165263,
0.6886812816004131,
-0.7474150827873844
],
[
-0.38633907358905,
-0.043842745702263486,
-0.26452038691664265
],
[
0.429935556247793,
-0.0895350221012172,
0.34887511215307454
],
[
0.17007929341443934,
0.18935442972430505,
0.5573022635711644
],
[
0.22028144615500297,
-0.000453502238343502,
-0.3982577559075739
],
[
0.03550335930381094,
-0.09792749247152607,
-0.3298490280537969
],
[
0.26581194270062597,
0.8591778507349818,
0.5641809536523834
],
[
0.46786049216871417,
0.06692696992376054,
-0.2885708411965087
],
[
1.7768544153296544,
1.3833436857140313,
-1.4412402415335277
],
[
-2.245388729444797,
-0.969327141317373,
1.2572252762342802
],
[
0.41723529761532274,
-0.8894162612732243,
0.017393980540337955
],
[
0.27812765274693846,
0.9526539604602958,
-0.5084518554793316
],
[
-2.121112419232213,
2.2158787268933477,
0.09518095748251282
],
[
0.5189822264885853,
0.05667839186475935,
-0.146384551814961
],
[
0.9943549469490762,
-0.12176950209216832,
-0.6006248255336317
],
[
0.1683468914077524,
0.7491204938202738,
-0.7406869342570681
],
[
0.061864343255560464,
-0.4658842380473085,
-0.06209113383124194
],
[
-0.13685108898068019,
-0.5379991131393866,
0.23979172149378242
],
[
-1.1527590618539694,
-3.2162702014587135,
-1.5682880042013077
],
[
0.672040852367555,
1.3805684481550395,
1.5570434023373794
],
[
0.22216056923399466,
0.32644341152616463,
0.657189612582878
],
[
1.0667415767111026,
-1.6313591370522469,
1.179223089882316
],
[
0.41495310588084505,
0.4529680869992595,
-0.09356997268026661
],
[
-1.1966044987623108,
-0.6559237334627472,
0.030116299443458134
],
[
1.0965214971639434,
0.053094891785547195,
0.37407432774762256
],
[
0.5565697629919132,
2.302398302925443,
-1.672269034126527
],
[
0.04407420303064816,
-0.011828204459992917,
-0.16508151420027395
],
[
-0.8578161793726293,
-0.9867572313669652,
0.7351673821581627
],
[
-0.7631445972673838,
0.170174277478496,
-0.27820276977805874
],
[
-0.13042197181366283,
-0.19865109363512462,
0.25231385711447574
],
[
0.3680467717253054,
-0.18459833659853084,
0.1134800540293477
],
[
0.4543951173897038,
-0.06910751896802138,
1.5635066017653922
],
[
-0.36827599499889746,
0.10754879365989356,
-0.17885491642680296
],
[
0.06830018435606443,
0.2247700704041278,
-0.08544786103580282
],
[
-0.14947481831109546,
0.020414316495528405,
-0.4848814046066581
],
[
-0.8233492772722392,
0.06198987482156807,
-0.43759299537995017
],
[
1.6142224728204326,
-0.5586162905177268,
0.03404721000918198
],
[
-1.6541181879318914,
-0.05071928064170929,
-1.3883295762736427
],
[
0.7329002818583742,
0.5888006619644635,
0.6201224013185536
],
[
0.2444686458130573,
0.04598590085984964,
1.9494757991476288
],
[
-0.43450524865816165,
-0.31584444605502066,
-0.2581178471103553
],
[
0.10195114216195958,
0.6344040469286913,
-1.1618770993423706
],
[
1.0469411164306206,
-1.4497747798291314,
0.38829562394583544
],
[
-0.6637677256940717,
0.24184146268428552,
0.41352353394694613
],
[
0.39472671665947817,
0.6263956598298392,
-0.5690006152970492
],
[
0.21467461353542439,
-0.19267387867695254,
0.1478772759335453
],
[
0.0998825462020802,
0.15859940558011273,
-0.8449781494927178
],
[
0.08078206345227329,
-0.11507167793043754,
-0.19818226050189497
],
[
-0.37109336666800935,
-1.3182371683998555,
1.456931230133194
],
[
-0.12057910735686915,
0.34465916231874544,
0.3085915640411649
],
[
-0.038325574599635176,
1.0671076025067936,
-0.043228772478257085
],
[
-0.1595547129881316,
-0.8436615238587902,
-0.5126063620040175
],
[
0.6060748879160468,
1.0931062069885795,
-0.7201411405076859
],
[
-0.0015673268545087094,
-0.2635409674994676,
0.6868870634880946
],
[
0.23335298238066687,
0.2612527130681837,
0.141942450872522
],
[
-0.5197867583277817,
-0.00766085416110334,
-0.7006969262507576
],
[
0.400842391313158,
-0.9162243691144331,
-0.09715305642527258
],
[
-0.31733164081996484,
0.5789696888833624,
0.14381305406654946
],
[
0.3856972086943686,
0.2244853712778479,
-0.2626278622300339
],
[
0.3508789178028299,
-0.08762147117662744,
0.2155357994803235
],
[
-0.6268119586612102,
1.0099652565103188,
0.5977837418627382
],
[
0.09283777958967734,
0.11673415755959626,
-0.055206642282522624
],
[
-0.3222770381160333,
-0.4047462728091438,
0.6675912982264839
],
[
-0.5009309521976901,
-0.009042947668666975,
0.15513028039863822
],
[
0.3437729636678127,
-0.2311394749056533,
-0.2363128682418042
],
[
0.14447092741962897,
-0.5437285684278069,
-0.9655109349071577
],
[
-0.46422613945129965,
-0.3244078801214435,
1.2063687712939888
],
[
0.110090949370755,
-0.035207691267824574,
-0.18838812075291653
],
[
1.1184282738276117,
0.05549661497541409,
-0.3268967341693604
],
[
0.38121180899448764,
0.15910167606448913,
-0.5349361750382365
],
[
-0.7091830935865642,
0.5935151978615012,
-0.3481276126578466
],
[
0.04496626573526918,
0.12114809199636146,
0.5979723739117977
],
[
-1.0920306742348278,
0.2906887850049433,
0.5115130330038059
],
[
0.3474172158874629,
0.04924083433737197,
-0.17337866308533945
],
[
-1.0821274630872477,
-0.8053985681006742,
0.06829041274734308
],
[
0.9609079901830673,
0.1845705918693404,
-0.006150404545662762
],
[
-0.3386535767695044,
-0.5067997406671094,
-1.9346054297585764
],
[
-0.048623247441301524,
-0.10685140665316806,
0.4613777522443972
],
[
0.12911203473842,
0.2601392775748386,
-0.11323001132430838
],
[
0.5292401625432402,
0.10429935416120954,
0.8499598494988814
],
[
-2.5882931165552665,
-0.5077047940874185,
-0.027776770597488534
],
[
0.8309941937245481,
-0.500316736792348,
0.6150395783596462
],
[
2.875193891588193,
0.5551276629358886,
-0.18056380779596481
],
[
2.3586858059511013,
2.1776787301190765,
-0.42465056357527897
],
[
-2.4534542306580684,
0.24651278690031658,
0.5699615364140048
],
[
1.4629282277690057,
-0.10707622168222418,
-2.190642297007273
],
[
0.14985190553520536,
-0.2776624659394361,
0.11328707087966287
],
[
-0.0737816758893376,
0.915200815550265,
0.7814171327803203
],
[
0.0784438815699119,
0.21479922807772295,
0.27538471782429624
],
[
-0.9357527862842749,
-0.8386292242803143,
0.2386316674539004
],
[
0.016796241629233693,
0.2221109329447476,
0.1476543874706197
],
[
0.26873892999605986,
-0.23400120385512352,
-0.4039803702535476
],
[
-0.5862930783195459,
-0.8099220882312368,
-0.6064696979158744
],
[
1.2888155457090749,
1.4075907585847551,
-0.012493131004329944
],
[
-0.13037240355288085,
0.12050723936524017,
0.4618642564517111
],
[
-0.35726948187812796,
0.05222148520718448,
0.08135206307646431
],
[
0.19928830810393444,
0.2541397383955722,
-0.47015587870427505
],
[
-0.4263425757216899,
-0.2504734041361632,
-0.28878929964578953
],
[
0.23034803718541177,
0.028433403111365337,
-0.47951750979922775
],
[
-0.47783107326581326,
-0.9034393415722197,
0.10728434796823157
],
[
0.508249821822655,
-0.4332033416629346,
1.6880286280726378
],
[
-0.08561442737193518,
0.02698883770376696,
-0.5414116712915937
],
[
0.23338243870603823,
0.30896884174497696,
0.365250929704816
],
[
-0.0032558287321225285,
0.17588426574135438,
0.30888857631962086
]
] |
[] | null | null | null | null | null | null | 4.001731
| 1.177779
| null |
CO_1050553997615756292941668
|
10505539976157562929416685376080646635989503847074229769069688559915616535334757018703169748907765518452294740974460856404494462614689728434021813842986145
|
2180086740399580302814168969732145041541416168412467798503473740802236242635332346868476563874793931762087667556460248502680279568295967986979792367400243
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.2610889718,
-17.6846097043,
-12.0816794494
],
[
14.3095956917,
-17.0390157377,
-11.282728586
],
[
15.2081719024,
-21.2238522538,
-10.3943421116
],
[
13.3442956485,
-17.9372729096,
-12.0472127447
],
[
14.3125639167,
-16.8680752771,
-13.3649972277
],
[
14.1335017997,
-17.6424872181,
-14.1317565636
],
[
13.2661464035,
-15.7438546892,
-13.626404576
],
[
13.2929387329,
-15.6900544869,
-14.7217231655
],
[
12.255399392,
-15.9830647554,
-13.3989434466
],
[
13.6696218245,
-14.4997927713,
-12.770308838
],
[
13.2854217156,
-14.4005187141,
-11.4032287047
],
[
12.5833943611,
-15.1257796976,
-10.9698350286
],
[
13.7604362967,
-13.3273837119,
-10.6228783133
],
[
13.277824704,
-13.1050401835,
-9.6649188592
],
[
14.7073424933,
-12.4320856913,
-11.1503958903
],
[
15.2707502261,
-11.3657436443,
-10.4536852601
],
[
15.0299267848,
-11.5498104491,
-9.5360246996
],
[
14.5264240359,
-13.4994037562,
-13.2471693387
],
[
14.9111085164,
-13.4443203558,
-14.3009478604
],
[
15.1141227035,
-12.5383105776,
-12.4888694875
],
[
15.8445418694,
-11.7796199181,
-12.9064273294
],
[
15.7879508688,
-16.2379680093,
-13.4164686393
],
[
16.5554233566,
-16.0749572884,
-12.512887083
],
[
16.1227599419,
-15.8563612375,
-14.6896551707
],
[
15.4444553786,
-15.9781204271,
-15.4236579955
],
[
17.4731256185,
-15.4323524393,
-14.9932807163
],
[
18.2269570326,
-16.0204550036,
-14.4831575018
],
[
17.7721421323,
-15.6061908984,
-16.5335219412
],
[
17.4687967244,
-16.6544968798,
-16.6856405547
],
[
17.1557138055,
-14.895790969,
-17.1061490597
],
[
19.300586839,
-15.5098570094,
-16.8092399406
],
[
19.8672005112,
-14.6221066272,
-17.6915947742
],
[
19.245880797,
-13.9352238097,
-18.2651499905
],
[
21.2262143604,
-14.5727113984,
-17.8220379475
],
[
21.6864180592,
-13.791439953,
-18.4517357706
],
[
22.0883334047,
-15.4553802182,
-17.1511917995
],
[
23.4609208231,
-15.47853808,
-17.201734612
],
[
23.8252090214,
-14.6003077976,
-16.9960553173
],
[
20.157103864,
-16.4213582055,
-16.1380704498
],
[
19.7968860551,
-17.1323144815,
-15.4239778039
],
[
21.5135064887,
-16.4326167375,
-16.3084115746
],
[
22.151259875,
-17.1647194356,
-15.8062028892
],
[
17.7641075031,
-13.9245399099,
-14.6261052089
],
[
17.0505303064,
-13.0457886709,
-15.2028514487
],
[
18.7525039596,
-13.6499455831,
-13.8183078028
],
[
19.3719233641,
-14.3220577219,
-13.3687789403
],
[
19.112700702,
-12.2368183724,
-13.5470676895
],
[
18.2704448391,
-11.6443149673,
-13.8592239653
],
[
19.2937137613,
-12.1801283298,
-12.041478397
],
[
18.3060254413,
-12.1322120838,
-11.5697682387
],
[
19.8598155489,
-13.0586693411,
-11.6848202528
],
[
19.9762499343,
-10.8868853252,
-11.533853126
],
[
20.1543969574,
-10.7960744142,
-10.3267531473
],
[
20.3295912374,
-10.1340032235,
-12.4529213767
],
[
20.3956313574,
-12.0206783941,
-14.3079920884
],
[
21.370871926,
-12.7168652489,
-13.9639360058
],
[
20.3555237042,
-11.1290764215,
-15.2941787134
],
[
19.148408844,
-10.2664059689,
-15.5870396015
],
[
18.3492081913,
-10.9266173501,
-15.9338900952
],
[
18.8941516489,
-9.7483071118,
-14.625764725
],
[
21.4436736486,
-10.8447948479,
-16.2018358454
],
[
21.9953176203,
-11.7688952381,
-16.3735495804
],
[
20.7623412229,
-10.2602913513,
-17.3958998919
],
[
20.3235058258,
-11.0990587129,
-17.9379162837
],
[
21.3573150004,
-9.6797120918,
-18.1017167572
],
[
19.6627191215,
-9.3796089655,
-16.7219517892
],
[
18.8113230854,
-9.0688132077,
-17.3288033293
],
[
20.1241752987,
-8.4782912691,
-16.2828560375
],
[
22.4565485536,
-9.8805558994,
-15.6399634225
],
[
23.3688450255,
-9.5059319296,
-16.360374264
],
[
22.2293724701,
-9.4665739665,
-14.3725832493
],
[
21.4904062494,
-9.805331164,
-13.8527794456
],
[
22.9261898918,
-8.2935396068,
-13.8123623964
],
[
23.5307423749,
-7.9784953845,
-14.638237169
],
[
21.9976292451,
-7.2554813027,
-13.2507474565
],
[
21.0528293451,
-7.3193240502,
-13.8307492509
],
[
21.6033227372,
-7.4601293406,
-12.2159965554
],
[
22.4072467009,
-5.7206001422,
-13.4008779375
],
[
21.8786529107,
-5.0852945775,
-12.6636636861
],
[
23.4755064448,
-5.4841172044,
-13.2423121951
],
[
22.1285834085,
-4.9892981242,
-14.8544687412
],
[
21.6790367056,
-5.8153064584,
-15.7472486548
],
[
22.3819563636,
-3.7852613688,
-14.9801442372
],
[
23.9223653519,
-8.8813279674,
-12.841326503
],
[
25.1335836504,
-8.839488759,
-12.9922725831
],
[
23.3767690249,
-9.661273746,
-11.8276442483
],
[
22.3328045625,
-9.7737416356,
-11.888496584
],
[
24.1202220258,
-10.6403945221,
-10.9641753211
],
[
24.9714878819,
-10.1115735309,
-10.5197863596
],
[
23.2412383988,
-11.0946159228,
-9.864818235
],
[
22.4171554303,
-11.6435998161,
-10.3108585617
],
[
22.770308545,
-9.9985766326,
-9.1122145913
],
[
21.8586639644,
-9.831501252,
-9.4517961299
],
[
23.9121022103,
-12.1714899877,
-9.0235785469
],
[
23.3307604102,
-12.354788093,
-8.1113706287
],
[
23.9936397431,
-13.1286964458,
-9.5501098921
],
[
24.9091659492,
-11.8962712055,
-8.6356701747
],
[
24.6931674227,
-11.8791655871,
-11.6251629394
],
[
25.6902233027,
-12.3928455212,
-11.1677576477
],
[
23.9223403813,
-12.4919024146,
-12.5667563531
],
[
23.026248004,
-12.1321437552,
-12.9458577106
],
[
24.2962875446,
-13.6790635054,
-13.3057729505
],
[
25.3721155059,
-13.8321803783,
-13.0981390533
],
[
24.0914700855,
-13.6096320548,
-14.3461563396
],
[
23.5532748378,
-14.96908491,
-12.9471621191
],
[
23.9271296289,
-15.9736661935,
-13.5602183253
],
[
22.6860572808,
-15.0201099139,
-11.8538593192
],
[
22.1193162793,
-14.1753943398,
-11.7371637154
],
[
22.1377468452,
-16.2864428248,
-11.3977792588
],
[
22.7897318121,
-17.0464136481,
-11.8286193986
],
[
22.2485739847,
-16.4495291213,
-9.8832910483
],
[
22.172233312,
-15.4480411026,
-9.473999702
],
[
23.5319899121,
-17.0223713596,
-9.5274306303
],
[
24.0401157053,
-16.2666069576,
-9.1494021989
],
[
21.178741697,
-17.350927163,
-9.1508733262
],
[
20.1991477359,
-16.9125827743,
-9.413044709
],
[
21.1684369856,
-18.3970686648,
-9.4832836935
],
[
21.4332074668,
-17.2982914389,
-8.0673218351
],
[
20.7253991463,
-16.5475108589,
-11.9409216705
],
[
19.8932324898,
-15.7262842493,
-12.2760107917
],
[
20.5012825082,
-17.8920248282,
-12.0447291153
],
[
21.222869588,
-18.500661443,
-11.7002145835
],
[
19.2284030916,
-18.5398123156,
-12.162381828
],
[
18.554457204,
-17.9041589848,
-12.746488514
],
[
19.4011719159,
-19.8771470618,
-12.8565338509
],
[
20.2498360933,
-20.4134041913,
-12.3922974103
],
[
18.463467865,
-20.4253192923,
-12.6654073515
],
[
19.6892880502,
-19.6791972174,
-14.2862176486
],
[
20.9377425609,
-19.4621378841,
-14.8141763385
],
[
21.8677637997,
-19.3532689016,
-14.2712957972
],
[
20.8567313636,
-19.3897294122,
-16.1658370882
],
[
21.5808679195,
-18.9703990894,
-16.7080461311
],
[
19.5659711312,
-19.4446297036,
-16.5546745804
],
[
18.7853388776,
-19.6979344066,
-15.4187753677
],
[
17.4047551933,
-19.7604579298,
-15.5924436619
],
[
16.7296538307,
-19.9588962725,
-14.7484684421
],
[
16.8339379029,
-19.4602921325,
-16.8234545686
],
[
15.7248218348,
-19.5533903948,
-16.9165149817
],
[
19.0030470703,
-19.0473712359,
-17.7572177463
],
[
19.6205892753,
-18.7552825101,
-18.6185294103
],
[
17.6229059311,
-19.1528827707,
-17.9417681214
],
[
17.1455356921,
-18.9874682617,
-18.9338634519
],
[
18.6313401885,
-18.7398438892,
-10.7584068793
],
[
19.1324193497,
-19.4682875454,
-9.9288430542
],
[
15.3132309776,
-19.5247257199,
-9.8467293268
],
[
15.8934993435,
-20.6122912634,
-10.4039546302
],
[
14.2098798242,
-19.5368114632,
-9.4144127119
],
[
17.3400479668,
-18.2313133661,
-10.6040486462
],
[
17.0223966839,
-17.5543725226,
-11.3076872596
],
[
16.40348657,
-18.4793709,
-9.5644091675
],
[
16.9616945689,
-18.9937095732,
-8.7721912336
],
[
15.9417090944,
-17.0452995839,
-9.1416427724
],
[
15.6913873865,
-16.522435443,
-10.0703681963
],
[
15.0379686709,
-17.0587545721,
-8.4953302077
],
[
17.0369988302,
-16.3534380274,
-8.3946422437
],
[
17.6767332896,
-15.234231019,
-8.8449872512
],
[
17.5161465414,
-14.8742466653,
-9.8701889768
],
[
18.5955266973,
-14.5644485417,
-7.9884981923
],
[
18.9781313438,
-13.5878351761,
-8.2413320633
],
[
18.9263443551,
-15.075451151,
-6.7287917635
],
[
19.6454480605,
-14.4153733511,
-5.7508385563
],
[
20.0255861286,
-13.5707917507,
-6.100659595
],
[
17.4533283065,
-16.9262838454,
-7.2169554684
],
[
17.0142073046,
-17.8327493562,
-6.7898534228
],
[
18.4228012381,
-16.3496316273,
-6.4207922899
],
[
18.7568620031,
-16.8768555876,
-5.5378201347
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_74537",
"chig_aimd_test_153"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879039580905824392579047
|
4879039580905824392579047684002640682741847801608332689035742917935535812131075521508065056035617349645659242016862762008721152139279343184896429170303826
| 2025-04-16T21:26:02
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.092264
|
[
[
2.910969114407496,
-0.12485613858940714,
-0.0011128831022087643
],
[
-1.459571161796318,
-1.8723387960931706,
0.02696950673513525
],
[
-0.12191992935524963,
0.260517148486866,
0.41884506606861366
],
[
-0.8162831333949756,
0.29279368367491776,
2.561801613190451
],
[
-1.2096739560380823,
0.28095440690195156,
-0.5235934652431359
],
[
-0.10929759052666017,
0.07910928159236576,
-0.0733795596323625
],
[
1.4661054972296759,
-0.315944401639304,
-1.2690762430186826
],
[
-0.1756572275420601,
0.5085034781997583,
-0.09384321309189168
],
[
-1.033099808190268,
-0.002369202862429173,
0.052702977077192646
],
[
-2.10910697340935,
2.5675595615211773,
0.0676816178500971
],
[
0.8522609531466461,
0.34940080347740216,
2.79462438715671
],
[
-0.35657692489242176,
0.5818910951235227,
-0.5360437628047249
],
[
0.7590639233963977,
-0.4869249851393653,
-0.4361036699634804
],
[
-0.6298856370964242,
0.020231455981444657,
0.2066350748418515
],
[
-0.23405427422128683,
-0.5280163250145171,
-0.9584161347192717
],
[
0.5800549959669741,
-0.022737907632703534,
0.7665708835638403
],
[
-0.3202728188532104,
0.49061986686385234,
-0.1911322965147615
],
[
0.9294979526024666,
-0.5170966651956602,
0.12976535834775624
],
[
0.502367109287007,
-1.363063910474423,
0.4544952280788874
],
[
-0.29100526158782253,
0.6646980857033835,
-1.1371621185255418
],
[
-0.01693239924148382,
-0.43790452493285015,
0.7366149190491149
],
[
-2.372012691102079,
-3.2964360930069896,
-0.028297280873917037
],
[
1.38641614780029,
2.790148968593223,
0.0532581601016934
],
[
-0.2968268274179352,
0.20900723830308013,
0.9403532112340197
],
[
0.42771976573749193,
0.8771460078472655,
-0.21894363373591677
],
[
0.17507149973674696,
0.08936837140978816,
-2.8014386080221603
],
[
0.2442687319233521,
0.05780866848491489,
0.2504184888380275
],
[
-1.7994024691220658,
-0.2684803293101159,
-1.5921446290573835
],
[
0.32034178338995056,
-0.13743287657729697,
0.6195566439494438
],
[
-0.2433253648715207,
-0.055453049546389084,
-0.10524388586036276
],
[
1.0502753683772654,
2.99168092622447,
0.4110691295137361
],
[
0.029542337841461964,
0.9309032655857248,
0.4045816303180034
],
[
0.20721902574365722,
-0.8194637308081566,
0.6847702435099028
],
[
-0.2314458778334263,
0.45179414426795067,
-0.8966766264182366
],
[
0.13765890251303114,
-0.1341225516023834,
-0.08167695069876364
],
[
-0.4076081432578214,
-1.4563060730295314,
-1.0092379016041646
],
[
0.267640694782948,
0.5116461755944846,
0.7177327722973518
],
[
-0.12304759096120821,
-0.592711163990669,
0.32278383929618276
],
[
0.23256317190130962,
-2.616964371670732,
-0.8148728244012433
],
[
-0.019889593896543326,
0.19429660791340686,
0.3943659780360917
],
[
-0.32033461318973316,
-0.104601359729001,
1.4317799936544842
],
[
0.4429675516084248,
0.2807538045641799,
0.1050339881131252
],
[
1.266354584678773,
-1.1901023543986198,
-2.70426393487183
],
[
-0.7560992891483992,
0.8083997118653017,
3.536806510883936
],
[
0.18401819256962995,
-0.6854043613229831,
-1.175392602936715
],
[
-0.3447465190312995,
0.2516651322293776,
0.394093145795257
],
[
1.53199539769383,
-0.11280297760115077,
0.6804015452812645
],
[
-0.5316182063849887,
-0.36804646423664333,
0.8793186764741335
],
[
-0.4320871142813834,
0.8801603355284218,
-0.4263333510618277
],
[
0.07034318256511068,
-0.2741814657091005,
0.3982891143088284
],
[
-0.21556655923108548,
0.5145614402248191,
-0.6673992756387257
],
[
0.6004396629362903,
1.7896868750388466,
1.6735148040323857
],
[
-0.4214873487954904,
-2.211160120172961,
1.7547619835425579
],
[
-0.10032698977001618,
1.1492122236751476,
-4.9909142359016085
],
[
0.3056645821880082,
-0.7768554269117499,
1.3743969520640693
],
[
0.0022769861963311947,
0.1605779427368059,
-0.38803029932640487
],
[
-0.3734053684758767,
-0.49407571561008556,
-0.4873430227783032
],
[
-0.34117049391982823,
-0.6550390069477984,
-0.7458823334410969
],
[
0.40207653379376856,
-0.43000796030372657,
0.4627690241524669
],
[
-0.14261825380785295,
0.7336802445371292,
0.12982701118507164
],
[
0.46449188040493644,
0.6938061325450351,
-0.732064824278961
],
[
-0.2841979660201157,
0.2944787079373977,
0.17865497804685032
],
[
2.3464045047024165,
-0.2890785457946742,
-0.35955686282392046
],
[
-0.6808414799225363,
-0.1398823367016664,
-0.37908558204014725
],
[
-0.16322912086577396,
0.3177814531943634,
0.4514447772827838
],
[
-1.039364383548273,
0.9054447173189488,
1.3777192854236353
],
[
-0.00267583980812196,
-0.44002881443650566,
-0.12805523430280746
],
[
-0.38566874014230995,
-0.19882534174553165,
-0.8779533832763013
],
[
1.968046683018075,
-0.8101466202618782,
-0.7820654032352718
],
[
-1.0653852850397674,
1.6919623931127556,
1.4508987733402539
],
[
-2.0500881275114966,
-0.9742721576540371,
0.1151341443881951
],
[
0.2773684278654726,
-0.2341565291676892,
-0.18911827843183118
],
[
0.3997271217723949,
-0.2990142799908304,
-1.8151853560146134
],
[
-0.32376561794052616,
-0.21213385921094316,
0.5669883523485173
],
[
0.15172810066906084,
0.7022240129076135,
0.4822817104200481
],
[
-0.16267411471528234,
0.2225317951255549,
0.12439696005593893
],
[
-0.20323362165628098,
0.32625016442603544,
-0.8062057394443151
],
[
-0.22996775534458266,
-0.35388598820733347,
1.0940358458961614
],
[
0.2196152134641368,
0.3930631839496803,
0.09997216418081284
],
[
0.19426209299137356,
-0.22186165760079418,
-0.42686297987371297
],
[
3.6949930244982085,
2.714907562390856,
-1.9323318531489144
],
[
-1.0031718931722564,
1.6520728386590926,
-0.12974198920943852
],
[
-2.980744204866576,
-4.583563066088847,
1.8744329625924971
],
[
0.2734798255627394,
0.1605911484224435,
2.712616088852605
],
[
2.0842657372036455,
-0.08817672767187046,
-2.217224000674482
],
[
-0.7749053882396401,
-0.9320279502660522,
-0.3994301720801268
],
[
-0.8006189207991574,
-0.2863488873072732,
0.8314211022753298
],
[
0.5435003111584187,
1.8520189439242258,
0.0689067615253494
],
[
0.2162692497369471,
-0.06973849386601581,
-0.1936804332882711
],
[
-0.861811341463034,
-2.325444529167496,
-0.34922933364950814
],
[
-0.7958501390040801,
0.5814156605080436,
0.269741421947445
],
[
-0.25374239773684437,
1.0680903036171232,
-0.9652464266293078
],
[
0.15502717645699188,
-0.02800835309824891,
0.7762830081953412
],
[
1.0651104500409212,
-0.4094875765466138,
0.6540043620226867
],
[
-0.13226986438491437,
0.15318738471535978,
-0.4895906206777281
],
[
-0.32693155113777855,
-0.29842256023831476,
-0.4038609666916727
],
[
0.2665032833373769,
0.2600817418202287,
0.2657480802987654
],
[
-2.6372662806517324,
-1.212136088504923,
0.7181420097740494
],
[
3.370936960386674,
2.022031885094983,
0.2031998169514229
],
[
0.27472086340856855,
-1.5535787670345989,
-1.5954354516319336
],
[
0.05716558452013962,
-0.6560344348233715,
0.7438503150263115
],
[
-1.4601063090772892,
0.35556935801754314,
-0.5396376249797351
],
[
0.24602739019641395,
0.3753652059680939,
0.08179983731804968
],
[
0.2760466864909724,
0.3843255480322067,
0.39102852330931187
],
[
0.17486032033322768,
-1.6753422771795645,
0.5283852406594038
],
[
0.216654598337854,
1.2522897621136158,
0.1305302758511784
],
[
-0.3922984623682375,
1.4980404914271814,
0.6547514996064807
],
[
0.06516873342718207,
-0.5668957574441537,
-1.2417818813149113
],
[
-1.351207044261531,
1.6122192331675065,
-0.3099654914117826
],
[
0.6516146200060864,
-0.9454102731737778,
-0.3840920688978405
],
[
2.354640381709571,
0.8159195239703635,
-0.02605258642938096
],
[
-0.6314324193544845,
0.14343102797587617,
-0.3301006245289782
],
[
-0.3583202386649045,
-1.5383350002853817,
0.35553509071912265
],
[
0.47435768406014867,
0.7158653718834592,
-0.49331554921466325
],
[
-0.774713686746237,
0.00990581799836106,
1.0069323135199832
],
[
-0.2943615329880382,
-0.09721384121937382,
0.0973133233255403
],
[
-0.06458087497034326,
-0.27130200854163544,
0.13825448628236228
],
[
-0.07482857954385307,
-0.023056520309385646,
-0.5948057386607859
],
[
4.812755808505792,
-1.6780023752008715,
-0.06330075068962873
],
[
-2.8486460660965838,
0.7631787149031812,
0.3493158522513727
],
[
-0.7187763833741582,
-0.36719679415030965,
-0.17395431995668495
],
[
-0.6312615835518849,
0.7568602909333724,
0.3225669019633807
],
[
-1.3138905141150354,
0.297849553755968,
-0.6203821476038492
],
[
0.5413686228789032,
0.41203999095000643,
0.11268971292796295
],
[
-0.211674947349058,
-1.0650150224312722,
-0.6285869981886587
],
[
-0.45209727910826214,
-0.17300617458546771,
0.5637076796209546
],
[
0.6313045013499226,
0.2706161292300596,
-0.31488001739040644
],
[
0.7934487096971823,
-0.36579786495821276,
2.112250906201002
],
[
-0.604779816420989,
0.20298734772820606,
0.05406066197149243
],
[
0.12616167830466843,
0.22436967662788806,
0.09612444970671989
],
[
1.187419681811467,
1.6857684966088102,
-1.85208550569558
],
[
0.01370676698443253,
-1.372737365005245,
0.8354368525004006
],
[
0.17316656121583393,
-0.1188483761292841,
1.0921396803261028
],
[
0.2678822230453003,
1.9326963877606513,
-1.4729969467298016
],
[
-0.15861899505691168,
-0.6825031296044213,
1.2744652185606116
],
[
0.21363292358247113,
-0.05973072568877585,
0.43756743844619617
],
[
0.5012173656412896,
0.09674009370982818,
-0.4057666508045628
],
[
-0.4483936353174752,
-0.28886836777016056,
0.2176259087619938
],
[
0.607840463323436,
0.08099611909929538,
-0.8308424113344427
],
[
-0.03073965787450434,
0.05319952500708809,
-0.09485456507056633
],
[
-1.7613234922659993,
-0.5121808575607546,
1.891004933420395
],
[
-0.5688915629464179,
-0.1622950492234085,
-1.3332089192498184
],
[
2.7262641499928284,
3.1664657648940047,
-1.1884403237573304
],
[
-2.226818585724051,
-3.908559892441105,
2.0713528488007813
],
[
0.17452778086917828,
0.8109022532403889,
-2.56095921942874
],
[
0.13627748656897953,
-0.13655935571111294,
0.40201645377456535
],
[
0.012493830336950772,
-0.13218436621002583,
1.1599170305533721
],
[
-1.5001938318065564,
0.5727221968335032,
-0.07960317913326243
],
[
0.47146438990289025,
-0.13327979865037717,
0.1933039882528714
],
[
-0.28947354083192667,
-0.4017700192993129,
-0.18145397930925714
],
[
0.3210403595342453,
-0.4974702244499427,
-0.27478187677831234
],
[
0.29175116377469085,
-0.84868501511161,
1.14223434809187
],
[
-0.31731090574381426,
-0.00021443932756502607,
-0.2969747240221162
],
[
0.5182745699047742,
-0.07407552620473754,
-0.31286315571763657
],
[
0.01787096620482049,
0.2932227718577202,
0.9517012326916722
],
[
0.5575695855063293,
1.6618896727040156,
-1.5342326851990904
],
[
-0.35321424793193595,
-0.21052653706125585,
0.5774687333205057
],
[
-0.5252821494370361,
-0.8414162362060388,
0.3402641697277919
],
[
-0.22512308643616055,
0.39671470705167616,
-0.11529444938440324
],
[
0.5124729092035383,
0.14246558704770185,
0.46167262842905027
],
[
-0.8964115385378645,
-0.3878007141413787,
0.503769097038893
],
[
0.7419124262380615,
-0.3739344448966257,
-0.30440511407042475
],
[
-0.38317203016724777,
-0.09198450671583405,
-0.18665072545689415
],
[
0.029864673035752208,
-0.5996522905971209,
-0.15569145264920292
],
[
0.3818983876386842,
0.0972499017481333,
-0.17666116441804308
],
[
0.09208758888837157,
0.14624523223965483,
-0.47778403838507005
]
] |
[] | null | null | null | null | null | null | 5.779912
| 1.446365
| null |
CO_3258112696573437849406233
|
3258112696573437849406233141374159807794249618553209219642408303759651799741711165329181089156543593287587150956061195873856590574617046325319944614135119
|
1389057849700552901642676039557869374575888745442225112390416662040192739405265323800414245192018552426604967544393259937910473146754026216807214389967864
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.1879594171,
-13.9372497458,
-19.7213130081
],
[
15.8851456769,
-13.1044779366,
-19.6004146254
],
[
15.6648873282,
-14.5613367495,
-20.3982749282
],
[
14.8477747111,
-14.9353435906,
-18.4859047011
],
[
14.0171195081,
-13.4103149283,
-20.3766491898
],
[
14.2947098873,
-12.9663196583,
-21.3399187002
],
[
12.9225867189,
-14.510428548,
-20.6553937176
],
[
12.8629009568,
-15.241565184,
-19.8264707866
],
[
12.0304173523,
-13.9271840153,
-20.7684733423
],
[
13.1428181589,
-15.375368923,
-22.0037654782
],
[
12.6106413518,
-14.9600090273,
-23.2881983752
],
[
12.2533034723,
-13.9520263543,
-23.2999602828
],
[
12.6585582549,
-15.7961725305,
-24.3531343389
],
[
12.5239737871,
-15.5034174685,
-25.3924274078
],
[
13.1950938199,
-17.0783473651,
-24.1437040063
],
[
13.0892162734,
-17.8766465772,
-25.2835438163
],
[
13.54098577,
-18.7280774488,
-25.097837031
],
[
13.7077473986,
-16.5956657969,
-21.8758999404
],
[
14.1349350079,
-16.6644927753,
-20.8964971731
],
[
13.7879145233,
-17.4931943933,
-22.9491745565
],
[
14.3904959955,
-18.3835555314,
-23.0360691671
],
[
13.7038373699,
-12.1730136101,
-19.4679398011
],
[
14.3719805448,
-11.2063192032,
-19.6329530143
],
[
12.739959696,
-12.4013272624,
-18.5120824801
],
[
12.3928193246,
-13.3711744472,
-18.3865725135
],
[
12.4521107208,
-11.4352055129,
-17.3807435821
],
[
12.9382008119,
-10.5226922005,
-17.7489057599
],
[
10.9754202817,
-11.1100415562,
-17.265920561
],
[
10.3851480533,
-11.9782937849,
-16.9548237908
],
[
10.8905921291,
-10.3272362901,
-16.5072718547
],
[
10.2165671781,
-10.7216355727,
-18.610721774
],
[
9.287239257,
-11.5378054903,
-19.2656354344
],
[
9.01580127,
-12.5219216822,
-18.9639708413
],
[
8.5349847803,
-11.0465062735,
-20.3106874673
],
[
7.7345893873,
-11.6346824149,
-20.7494948419
],
[
8.7937429273,
-9.8007738938,
-20.9012070867
],
[
8.1400503274,
-9.6144595867,
-22.1262198923
],
[
8.3529112427,
-8.7198052023,
-22.4714182057
],
[
10.3517113832,
-9.3457228469,
-19.134859741
],
[
11.121036665,
-8.7029744323,
-18.7320030731
],
[
9.7581420615,
-8.9680866265,
-20.3684880948
],
[
9.8854851744,
-7.9997244324,
-20.8310989585
],
[
13.0425540994,
-11.8064629756,
-16.0379187019
],
[
12.5481657769,
-11.3072266268,
-15.0834089485
],
[
14.0912872053,
-12.6607521417,
-16.1664896625
],
[
14.3779829836,
-12.8913784883,
-17.1183550268
],
[
14.8869834601,
-13.2915166343,
-15.1664527194
],
[
14.227020239,
-13.5693106071,
-14.3779713966
],
[
15.6827654836,
-14.6206822902,
-15.6679685507
],
[
16.4350806218,
-14.2288458164,
-16.3789046658
],
[
16.1483228105,
-15.1273102196,
-14.7914464092
],
[
14.7486351386,
-15.625281607,
-16.4092692364
],
[
14.2294415374,
-16.539762188,
-15.8561259545
],
[
14.2903681746,
-15.2805285124,
-17.5719164353
],
[
15.9431908216,
-12.2392776403,
-14.635809359
],
[
16.4145386082,
-11.3829023239,
-15.3528192397
],
[
16.3204066275,
-12.4246891919,
-13.3088100351
],
[
15.5877806921,
-13.2682293797,
-12.3032239406
],
[
14.5369796563,
-12.9139608722,
-12.3123394862
],
[
15.6287441886,
-14.3530920508,
-12.5900640768
],
[
17.4368329633,
-11.7573199421,
-12.6396773701
],
[
17.1340544005,
-10.7964700282,
-12.2291686262
],
[
17.7351034952,
-12.7330821613,
-11.5191394132
],
[
18.4731784107,
-12.3378389608,
-10.7802677181
],
[
18.1980567275,
-13.6163654968,
-12.0195789241
],
[
16.379134032,
-13.0275591138,
-11.0085079252
],
[
16.0127012112,
-12.0778708769,
-10.5584682698
],
[
16.3784541006,
-13.7497397205,
-10.1678232462
],
[
18.6858674469,
-11.4876708915,
-13.4860188838
],
[
19.159772172,
-12.2860262314,
-14.328840529
],
[
19.3573177024,
-10.3561674436,
-13.0160056002
],
[
18.944865409,
-9.7970189519,
-12.2330333139
],
[
20.586435947,
-9.8881464919,
-13.5484401956
],
[
20.6185502685,
-9.9984772111,
-14.6598891892
],
[
20.8183182706,
-8.406254282,
-13.3004732739
],
[
21.7527428398,
-8.1779941483,
-13.83553466
],
[
19.9828929701,
-7.8810151396,
-13.7405919264
],
[
20.8104854575,
-7.9754206594,
-11.8377459271
],
[
21.2509581413,
-8.7980969338,
-11.2505749977
],
[
21.3408638788,
-7.036861498,
-11.6335749176
],
[
19.3440500025,
-7.7352922481,
-11.2108379348
],
[
18.9772696755,
-6.5684457531,
-11.2485866865
],
[
18.8608701679,
-8.7210283796,
-10.7284083031
],
[
21.7759952921,
-10.6975069184,
-13.0983586928
],
[
22.8346277087,
-10.7007932655,
-13.6542759268
],
[
21.7048497251,
-11.2512430225,
-11.8016522647
],
[
20.7405606873,
-11.5040461178,
-11.693833512
],
[
22.6570663642,
-12.3342193295,
-11.4594506155
],
[
23.6140907274,
-11.8628158408,
-11.6847126904
],
[
22.7248837912,
-12.6235423604,
-9.9350649401
],
[
21.9410000373,
-13.3840778713,
-9.7762689537
],
[
22.6137627268,
-11.5348476675,
-9.0784765963
],
[
22.1621061336,
-10.864947692,
-9.6471163022
],
[
23.9179929031,
-13.448786423,
-9.5560789212
],
[
24.9037807376,
-13.0593990896,
-9.8351074263
],
[
23.9712247432,
-13.4726595451,
-8.4486216519
],
[
23.7777700833,
-14.4764427474,
-9.9408562977
],
[
22.5578373914,
-13.6154589092,
-12.300120819
],
[
21.5368079938,
-14.3583213182,
-12.3637200065
],
[
23.8300268684,
-13.8281813736,
-12.8296663967
],
[
24.1097927494,
-12.9833575645,
-13.3685481871
],
[
24.0682095607,
-15.1208097656,
-13.5612369346
],
[
24.5052549195,
-14.9722962733,
-14.5517269035
],
[
23.0991980083,
-15.6118549611,
-13.7970152864
],
[
24.8823172652,
-16.186506046,
-12.8774540572
],
[
24.9078407335,
-17.3474754649,
-13.3354407044
],
[
25.5634853939,
-15.8329626191,
-11.7653728689
],
[
25.3433101171,
-14.9690405261,
-11.2187502857
],
[
26.2880734826,
-16.7623133053,
-10.9365600953
],
[
26.7211706496,
-17.459235924,
-11.6137448653
],
[
27.3198201937,
-15.9242692864,
-10.1778355628
],
[
27.8012086174,
-16.5074858332,
-9.3576709109
],
[
26.7290504598,
-14.7152346604,
-9.6356926442
],
[
26.1375972921,
-15.0503533085,
-8.9095397519
],
[
28.5543455907,
-15.3650897695,
-11.0111832902
],
[
29.1489033897,
-16.1186486414,
-11.5424828963
],
[
28.2492016798,
-14.5670479287,
-11.7041144138
],
[
29.1782140222,
-14.9204469581,
-10.210588273
],
[
25.3302177213,
-17.4951660416,
-9.969017958
],
[
24.2246103674,
-17.2454599294,
-9.6543492862
],
[
26.1513396566,
-18.4945852922,
-9.3764661444
],
[
26.997188805,
-18.7650056421,
-9.9058815617
],
[
25.5381973575,
-19.7138613353,
-8.8594359532
],
[
24.4345841512,
-19.6698541588,
-9.0299697067
],
[
25.9744179943,
-20.8995740998,
-9.7515795083
],
[
27.0732420216,
-20.8881899867,
-9.9457798057
],
[
25.661282541,
-21.8046267765,
-9.1833122109
],
[
25.293898626,
-21.0080082307,
-11.159386783
],
[
25.6910846312,
-20.5066016094,
-12.3535265953
],
[
26.5551692097,
-19.9365264879,
-12.6476612466
],
[
24.7242516958,
-20.7973625873,
-13.3160389704
],
[
24.5773218422,
-20.0423358007,
-14.0345320947
],
[
23.7223862055,
-21.5243476832,
-12.7615238095
],
[
24.0795436504,
-21.7576455316,
-11.3898551846
],
[
23.1240164616,
-22.2499625186,
-10.5443482008
],
[
23.2776168104,
-22.2485917118,
-9.477752643
],
[
21.9392240427,
-22.696021638,
-11.0603135875
],
[
21.1880216985,
-23.076928272,
-10.4002957783
],
[
22.5011133845,
-21.9120289684,
-13.294756775
],
[
22.2330156769,
-21.7141457694,
-14.3249247118
],
[
21.6865828861,
-22.567584468,
-12.4347320563
],
[
20.6760570178,
-22.8763818788,
-12.5935535096
],
[
25.5836443183,
-19.9301293164,
-7.3217478236
],
[
24.9596968759,
-20.8372369,
-6.9202457992
],
[
24.9880489592,
-17.9703859991,
-4.5483141674
],
[
24.5518309022,
-17.1436385606,
-5.3925410787
],
[
24.6630640055,
-18.230498579,
-3.3916463908
],
[
26.3904331952,
-19.0480783417,
-6.5936202057
],
[
26.2441194896,
-18.1285336708,
-7.0370228598
],
[
26.2179717611,
-18.8386002048,
-5.1031585876
],
[
26.0451534804,
-19.7866745854,
-4.6004129831
],
[
27.5824168404,
-18.3009071723,
-4.6884297986
],
[
27.6498439796,
-18.2897321834,
-3.5823953957
],
[
28.2938570835,
-19.06318719,
-4.9891698149
],
[
27.9979113724,
-16.9407262323,
-5.1562402808
],
[
27.5576080054,
-15.8763201041,
-4.3659501852
],
[
26.84873438,
-16.0349415026,
-3.5819189321
],
[
27.9696482933,
-14.5472392574,
-4.6600129016
],
[
27.6810225765,
-13.774768526,
-3.9609717636
],
[
28.7796483973,
-14.2714135149,
-5.7607121968
],
[
29.2246026708,
-12.993812263,
-6.1253279729
],
[
28.5227983406,
-12.3812392889,
-5.8008716882
],
[
28.9729272243,
-16.6542224062,
-6.109201846
],
[
29.4821239237,
-17.4310465008,
-6.648766032
],
[
29.3249323969,
-15.3551981879,
-6.4270992161
],
[
30.1315389225,
-15.1797901324,
-7.1187509869
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_180126",
"chig_aimd_val_61205"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879542101532232940896103
|
4879542101532232940896103158234220695911378003935764802801746063043812023644156955117450229740294952876413228160029908457477542974153899126901829023494728
| 2025-04-16T15:23:03
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.775282
|
[
[
0.4217666002022882,
1.3882505925045685,
-0.4259075200819324
],
[
-0.8731216751510427,
-0.14111868602568353,
-0.44852060364466484
],
[
-0.3275425828109557,
-0.7826126133236675,
0.23257152851795768
],
[
0.5247819551814135,
0.10225721311082306,
-0.3530612083757963
],
[
0.7991945135863259,
-1.7636266122774684,
0.1616091318158923
],
[
-0.6898589468493301,
0.6079674234872098,
-0.5278332359247907
],
[
1.5846181229513598,
0.542484284263625,
0.9268845030602212
],
[
-1.2133354330650858,
0.11258357491677491,
-0.5905976420324633
],
[
0.1331094580950032,
0.16580794936158044,
0.1770569513066289
],
[
-1.0626338329532994,
0.8827565548210363,
-0.8520829770763537
],
[
-0.08688776785411383,
-0.5504231925305412,
0.9082626168889495
],
[
-0.533969003465911,
-0.041415084619238166,
0.540617558692106
],
[
1.2601805116695461,
-0.1261304069798492,
-1.4788035435764624
],
[
-0.19810238419935908,
0.07906641277482297,
-0.03848308226536002
],
[
0.1891491198167512,
0.625894004322787,
0.4540949050522514
],
[
0.2591156886358688,
-0.6543940726087735,
0.8658746354217665
],
[
-0.1929314807050294,
0.2632007870782226,
-0.2345547514753242
],
[
0.7070537645342171,
-1.759529238778879,
1.043425190386323
],
[
-0.2649256079927631,
0.9056903027989572,
-0.9262031163484781
],
[
-0.5799199349735807,
0.5228660804044571,
0.45602015143055435
],
[
0.33511051008878584,
-0.5197966387820472,
-0.2543565070177809
],
[
-0.46188244454212973,
-2.314689460138146,
0.014842216489071304
],
[
0.5618753873373108,
0.7355985601754118,
0.06523544214002082
],
[
0.4588705169052208,
0.9700900805530311,
-0.0994500538748861
],
[
-0.6104423316997893,
-0.5264586935768488,
-0.5482388828727317
],
[
-0.4509627656753026,
1.448036247097173,
-0.18707375910630616
],
[
0.32319623329365926,
-0.24193478957493328,
0.37436520930080724
],
[
-0.9986887030369206,
0.29869784966730745,
-0.46421410113412254
],
[
-0.03242461955079638,
-0.37243732341805985,
0.9272580664098409
],
[
1.23067215812809,
0.42238028226446417,
0.21528872281636086
],
[
-0.8102581352429447,
-1.7858666114109751,
-0.26340319897316483
],
[
0.46908352424041094,
1.4255411004026086,
-0.29510526914857893
],
[
-0.4691009721811298,
-0.8375885846868616,
0.6328668648476204
],
[
0.5746493752202141,
-0.0986177419316974,
-0.5117638974927031
],
[
0.015216220663144616,
-0.37257464023535464,
-0.21101512293960056
],
[
0.4823574805244329,
0.8856605539375569,
0.26668032877826725
],
[
-0.576627297399583,
-0.4223785461780358,
0.1347715431590646
],
[
0.20624005531435158,
0.2281078054081837,
0.22587221589341136
],
[
1.0727729178372158,
0.4121527250011668,
0.36195318727480014
],
[
-0.2880132472432062,
0.030560386542237205,
-0.14793695050309674
],
[
-0.44094638237324735,
-0.14059318245991956,
-0.8830672571478011
],
[
0.4036573193998049,
0.2967712454408418,
-0.19793014973151782
],
[
-0.04306642118581991,
0.10806974203963707,
0.5291575950346264
],
[
0.3925848023410947,
0.4251349670635917,
0.665611267164698
],
[
-0.04172850808460543,
0.5144709514817336,
0.03423203790647529
],
[
0.0683501852778842,
-0.5014976674075879,
-0.038053183183254055
],
[
1.1610754600735085,
-0.05779744923045705,
0.40110596351932865
],
[
-0.062004865574128896,
-0.2795550722602029,
0.3595424081356643
],
[
-1.4467275835147961,
-0.6106376441441178,
-0.13430305016816027
],
[
0.0732415298767539,
-0.1530877856002334,
-0.05311009206578041
],
[
-0.11865800799379622,
0.7189925778361219,
-0.02607679639952684
],
[
0.6722755288029063,
0.4940734489016298,
1.164392185166415
],
[
-0.32725418565731507,
0.6603229030014556,
0.02621933236066108
],
[
0.24810610334961716,
-0.6550640767977426,
-0.9960402542099709
],
[
-1.5697858222913559,
1.422621960870904,
0.3701134139076683
],
[
-0.3757084857662071,
-1.8776315113570383,
-1.5427892239002947
],
[
1.6711119216374744,
-0.3059836220834509,
0.10453255846057699
],
[
0.12996571306191507,
0.31547351132529095,
0.3781333059805315
],
[
0.21626649594468145,
-0.34987347613719977,
0.1765890107068609
],
[
-0.21955207488514442,
0.482788193226981,
-0.4576391010054899
],
[
-0.32836661705051584,
-0.9859194689831559,
0.9664272892160827
],
[
-0.06789152376075049,
0.7699625787463824,
-0.27717808694137075
],
[
1.3258935000286014,
1.4990315899712383,
0.9713931658012731
],
[
-0.07669184110593119,
-0.327390988179414,
-0.19072058552307422
],
[
-0.0591419338813964,
-0.08817980527962982,
-0.3892897565594339
],
[
-0.8552992622223056,
-0.9220554970255948,
-0.5863294408946903
],
[
0.1291055339382988,
-0.0035467211698616166,
0.3461784774037528
],
[
-0.4224978817114457,
0.5320774012452885,
0.374033962377594
],
[
0.6322796349737988,
-1.2343166362022442,
-0.15554274786685698
],
[
-0.31906748506698385,
1.1573872913979535,
-1.4765324704143143
],
[
-0.840510407261228,
-0.7395915235858256,
-0.40474209586138915
],
[
0.559556296963384,
0.35394601380376467,
0.23476866562313897
],
[
0.1297597419176808,
0.5810014787225052,
0.6034384257046406
],
[
-0.15681066784093958,
-0.34579733840426385,
0.1101204111384036
],
[
1.0766802089198704,
0.309035664745637,
-0.2996701696338688
],
[
-0.6335241068965443,
0.40401897776803897,
-0.07677894203145658
],
[
-0.075861243480062,
-0.23339486886717414,
0.13437499163053146
],
[
-0.5042112521292643,
-0.6260290598739031,
0.42639639712210753
],
[
-0.28983759924440805,
-0.32399339356838175,
-0.01948928991787746
],
[
0.36463535917245,
-0.056151429768704464,
0.35712852961966035
],
[
1.0182667347269008,
-0.006262270553608936,
-0.8701017772991673
],
[
-0.5771759170377747,
0.8284237218453896,
-0.23248528475109206
],
[
-0.7521771379278365,
0.7111583381655484,
-0.160477347684951
],
[
1.9850482753719418,
-0.09209850337530594,
0.9901120224677813
],
[
-0.556378034287124,
0.14282555558886378,
-0.6195982011781802
],
[
0.2711157602099916,
-0.22942206909380441,
1.3638894576670464
],
[
0.3130853638959116,
-0.4909958683536598,
0.5142931005838169
],
[
-0.9372015748989844,
1.2125907472271729,
-0.29532636166002696
],
[
0.3226604601508097,
-0.7003138933388015,
-0.28166074101240185
],
[
-0.07859822999371932,
-1.4729681652468036,
0.2032961697481966
],
[
-0.3183670449427464,
1.230247905408584,
0.12578571491080134
],
[
0.8709813173239399,
0.05673072208122281,
0.04675871510749608
],
[
-0.21968890189749074,
-0.16693671574981161,
0.47502669231238936
],
[
0.7555366801366523,
-0.6773258559246234,
-0.2476806778193736
],
[
-0.2747795393202529,
-0.08547163834491091,
-0.17127853185019642
],
[
-0.4450334536410878,
0.9787007590278693,
0.056840898262096866
],
[
0.2116019800174337,
-0.1085883910572615,
-0.22760491178306738
],
[
-1.2824474119792766,
0.773703398732756,
0.13695651405355438
],
[
0.6848696847989902,
-1.520507615836418,
-0.6343398525479212
],
[
0.11000812607511264,
1.786128265214431,
-0.5401238924479905
],
[
-0.041155928821019296,
-0.26300197524965135,
-0.028983405087967054
],
[
0.1979159617148447,
-0.38559504626667873,
-0.4284227038669664
],
[
-0.2757793237387286,
0.37745786495663464,
-0.2915622677751869
],
[
0.09500300862360647,
-0.42911926364755676,
0.325322348681317
],
[
-0.6439876385783062,
-0.47305913222881846,
0.7040287291726602
],
[
0.3941150427975908,
0.09816814996952558,
0.35528099351756576
],
[
-0.013775679819539241,
0.8589929384823917,
-1.5793047868991628
],
[
0.06351873838193134,
-0.007833143051716621,
0.4969024180634652
],
[
-0.17324654908505258,
-0.10196641319179646,
1.9158515275480077
],
[
-0.0947630749484752,
0.15876784678074218,
-0.9176551356281785
],
[
-0.3666894433001625,
0.15518676579374757,
-0.4807864719693951
],
[
-0.06986922008561547,
-0.43547131544821455,
0.5978356122067778
],
[
-0.8629443310583761,
0.10364688771053308,
0.2716124931773121
],
[
0.4757355516394627,
0.23463842920848776,
-0.14000830092871178
],
[
-0.3555237816670909,
0.1558654368091655,
-0.906736828215207
],
[
0.5348032909557251,
-0.26032098976843215,
0.546063357050331
],
[
-0.13099570756115497,
0.26571574772989126,
-0.11101169831852294
],
[
0.20331970759710769,
0.6101474663996906,
0.24096504108435132
],
[
1.485504853516743,
0.06263433840361478,
1.8349435624548769
],
[
-1.189765031172907,
0.5215325401729768,
-3.1405722834387086
],
[
-0.0724235392860298,
-0.9467904890957056,
0.5328845290507117
],
[
0.0822025358986857,
0.017694489481898057,
0.4146944779835151
],
[
0.5737618622593363,
-1.604907294282562,
-0.5521315342297054
],
[
0.08234031530954289,
-0.025655762786987613,
-0.0697442980546548
],
[
0.46895826750940217,
0.48195216692959997,
0.8404874762262253
],
[
0.05553595991846672,
-0.1334710185022476,
-0.3053363693343367
],
[
-0.4041563762194918,
-0.2384424830137046,
-0.25199449884581654
],
[
-0.913695489838813,
-0.3409113245159164,
-0.30959403966571836
],
[
0.9117009251757514,
0.8552404393691366,
-1.3775879197364642
],
[
-0.42679505481191893,
-0.029419010397722326,
0.6767699708463631
],
[
0.1453370685579232,
-0.02607409158775602,
-0.2372014859849545
],
[
-0.7492271651746278,
-0.07705640292905405,
0.054833432680921224
],
[
1.4683177529809324,
-1.0450257940448007,
1.5133457695145067
],
[
-0.07202914017813124,
0.24127243450657554,
-0.4029495158745093
],
[
-0.20308709106367837,
-0.16641563403427662,
1.2957675487065206
],
[
0.4543001496524788,
-0.06412088825871015,
-0.1442662841910327
],
[
0.19866206526596966,
0.6760789594673832,
-0.9734529098972787
],
[
-0.5276432814023704,
-0.21352998018800234,
0.18065805171032162
],
[
-0.9818069632327985,
1.2978135374468909,
-1.1147871019368594
],
[
0.10048043477580759,
-0.3105458123146927,
0.31896033751337427
],
[
0.5760108697085573,
-1.1139952750937978,
0.2131529963671594
],
[
-0.7084924822149589,
0.5576039888616798,
-0.146873026126623
],
[
-0.9224483178731039,
1.5100117270955342,
0.16196262676831905
],
[
0.127376204097094,
-1.394070003192908,
-0.36413265058475863
],
[
0.30138982582734186,
-0.1734140950310818,
-0.0497957670171213
],
[
0.450070754672315,
0.0029489550473713296,
0.15321581245033944
],
[
-0.6127802877276467,
-0.6663667259903381,
-0.15809902084478786
],
[
0.6069217252970952,
-0.16982305467680228,
0.011943493660300956
],
[
-0.2534407187056852,
-0.10606054309317166,
-0.06249713315300271
],
[
-0.4946611413690138,
0.9599156861746097,
-0.11151543821774461
],
[
-0.15112275345442416,
-0.1383747769354216,
0.20045844940461569
],
[
0.5384930025168675,
0.9238384251338518,
-0.17512156868703183
],
[
-0.11823662063323868,
0.11681536722004739,
0.19218627240850472
],
[
-0.46931655166576924,
0.1398880429293157,
-0.07560396526747883
],
[
-0.23142333864238232,
-0.7383125666735715,
0.4469983714990758
],
[
1.2970198058068076,
-0.24934553844480944,
-1.0251910174854035
],
[
-0.1537509842215579,
0.5319318040032266,
0.4644994152377266
],
[
-0.989112254376137,
-0.6689045197160198,
0.027740685578481618
],
[
-0.022879774193741573,
0.11834000213102246,
0.17027138675180117
],
[
1.195558977446205,
0.20242565846130686,
-0.3695497490941437
],
[
-0.2976492616279971,
-0.10916454317583263,
-0.016626015361681058
],
[
-0.15461931859756567,
-0.38826808058090156,
-0.13816715950233288
],
[
-0.6573157945010115,
-0.785491882732569,
0.7768730326785076
],
[
0.24851091625494726,
-0.06518500583602464,
0.011302026051855535
],
[
-0.23148826773057504,
0.6603209029645827,
-0.7065623214603398
],
[
0.18585732579572026,
-0.12270266215310194,
0.09351168589140241
]
] |
[] | null | null | null | null | null | null | 3.398637
| 0.992719
| null |
CO_6221523912745278320004042
|
6221523912745278320004042414580005544476116690987556140895027947490638009938938540207348820357382583173450842691104334082921879086665532876105061856723590
|
7966347539339382413924170647587908026844023186576187794244268933369569799326454917313525154211991917157328272272508759648402433825679592900599824905394976
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.8609031882,
-13.9846066584,
-16.7643909264
],
[
14.0653640501,
-14.7585591263,
-16.387221266
],
[
12.4210816486,
-13.296271085,
-17.321484269
],
[
11.1901179625,
-14.4711614886,
-17.3643710981
],
[
11.010195969,
-13.2598810351,
-15.7723649746
],
[
10.3683371068,
-12.5012245186,
-16.1650298857
],
[
10.210696419,
-14.4896493864,
-15.2121716149
],
[
9.4295107153,
-14.7226499424,
-15.8958377895
],
[
10.8784814559,
-15.352966074,
-15.3353668822
],
[
9.7625445518,
-14.4531041067,
-13.7839445772
],
[
10.2541073418,
-15.390497057,
-12.9041353977
],
[
11.1208069788,
-15.9728372072,
-13.2610973658
],
[
9.6417581647,
-15.5819360158,
-11.6367465633
],
[
10.0302282491,
-16.3132202843,
-10.9312720273
],
[
8.5791256617,
-14.7711258211,
-11.3198851318
],
[
8.074500531,
-14.9499549283,
-10.0616939575
],
[
7.2839920428,
-14.4251113519,
-9.9057032815
],
[
8.7512744645,
-13.5435921369,
-13.3905186495
],
[
8.3959546261,
-12.778132976,
-14.0203403258
],
[
8.1783817821,
-13.7136144398,
-12.1461239935
],
[
7.4292629542,
-12.9904162135,
-11.7669486834
],
[
11.9758137644,
-12.5243429955,
-14.8274495171
],
[
11.9055219631,
-11.3459513184,
-14.5897008086
],
[
12.9005449205,
-13.436428712,
-14.302566723
],
[
12.7405848301,
-14.4200081177,
-14.3772955544
],
[
14.2963990866,
-13.1290356819,
-14.1466510799
],
[
14.3199367586,
-12.0359253875,
-14.3203087507
],
[
14.8029888169,
-13.5709787743,
-12.7487410591
],
[
15.0715952939,
-14.6110312605,
-12.9265913145
],
[
15.6861619437,
-13.0197003472,
-12.5408248911
],
[
13.7624137746,
-13.2953852496,
-11.6453062276
],
[
13.1598783655,
-12.0538465415,
-11.4733966541
],
[
13.5306980077,
-11.1843516518,
-12.0813752908
],
[
12.1288298014,
-11.8525344467,
-10.5460180477
],
[
11.710116385,
-10.8592643505,
-10.3562984581
],
[
11.6337624087,
-12.9394216508,
-9.8276043306
],
[
10.6271732966,
-12.6204310943,
-8.9468113121
],
[
9.9796232315,
-13.3521858579,
-8.9878078854
],
[
13.217511685,
-14.3775482303,
-10.8938748073
],
[
13.7270681916,
-15.3421760829,
-10.9675659989
],
[
12.2331343243,
-14.1959269189,
-9.9099896333
],
[
11.8077147279,
-15.0300759013,
-9.3316406306
],
[
15.1655880738,
-13.707372808,
-15.2980129614
],
[
14.9067997667,
-14.8637095702,
-15.9037380521
],
[
16.2887090117,
-13.1391000433,
-15.5814280712
],
[
16.5672925097,
-12.2737896186,
-15.0962027303
],
[
17.0521028484,
-13.4202986663,
-16.7960772771
],
[
17.0151693188,
-14.4902933616,
-16.9851770241
],
[
16.4931948226,
-12.7908771296,
-18.0938281436
],
[
16.7060473289,
-11.7206435214,
-18.1775306216
],
[
16.9230700574,
-13.4156853268,
-18.8950390135
],
[
14.8877644922,
-13.0470860763,
-18.027661351
],
[
14.338709648,
-12.2998077517,
-17.1672698924
],
[
14.3601025125,
-14.01701993,
-18.573964128
],
[
18.5238632987,
-13.0744032023,
-16.3554735251
],
[
18.7371927593,
-12.3217754579,
-15.370651463
],
[
19.4479205755,
-13.6868342045,
-17.0973557722
],
[
19.448205011,
-14.3033021119,
-18.4658422659
],
[
18.494260775,
-14.7758290723,
-18.7120014478
],
[
19.6171191554,
-13.4951229012,
-19.1638467023
],
[
20.8127850004,
-13.7098380537,
-16.5300181273
],
[
20.8137464507,
-14.5028676742,
-15.7284457102
],
[
21.6567745762,
-14.2756249783,
-17.6807405711
],
[
22.5656159738,
-14.7150261571,
-17.2610719716
],
[
21.9878815577,
-13.400280356,
-18.2516893149
],
[
20.7406215167,
-15.1541051638,
-18.4645470434
],
[
20.5301554901,
-16.1106937498,
-17.9787049287
],
[
21.1353850992,
-15.432291904,
-19.4663752856
],
[
21.2402962132,
-12.3358541182,
-15.9442886648
],
[
21.1337132,
-11.3120690417,
-16.5704631462
],
[
21.9388051593,
-12.4123727187,
-14.7911651809
],
[
21.7253983005,
-13.1841784996,
-14.1603509061
],
[
22.6126611734,
-11.2240108623,
-14.3551183839
],
[
22.9804659978,
-10.704812098,
-15.252721834
],
[
21.7142118904,
-10.2133820255,
-13.5927117108
],
[
20.9009680081,
-10.0150351494,
-14.2713568921
],
[
21.3489428908,
-10.6387070177,
-12.6627733664
],
[
22.5802424493,
-8.9460466339,
-13.2495833731
],
[
22.1417203639,
-8.2978210746,
-12.4843719753
],
[
23.5229687646,
-9.318004873,
-12.8679079046
],
[
22.8875247916,
-8.0138435706,
-14.3721115516
],
[
22.3382441866,
-6.9583343673,
-14.5292422738
],
[
23.9302618202,
-8.3368669082,
-15.2115258917
],
[
23.7769352477,
-11.647541558,
-13.5099833256
],
[
23.5957318344,
-12.4061552877,
-12.4994896381
],
[
24.948298634,
-11.1092813142,
-13.8682259533
],
[
24.2916108042,
-9.2128358654,
-15.0030630372
],
[
26.0119769566,
-11.4773306957,
-12.8292327852
],
[
26.2900365879,
-12.5123388105,
-12.9386603875
],
[
27.226501082,
-10.5869369285,
-13.1308570807
],
[
26.8401603523,
-9.6076171071,
-13.2834392995
],
[
27.8240112581,
-11.0468517534,
-14.3461007267
],
[
27.2641213551,
-10.7632518752,
-15.0892131975
],
[
28.2851134046,
-10.637628232,
-12.0309916826
],
[
27.901962732,
-10.4703354744,
-11.0211758446
],
[
28.7911423143,
-11.6477220394,
-12.0630318758
],
[
29.0355942759,
-9.8588680949,
-12.1885086696
],
[
25.6512941382,
-11.299501453,
-11.3165737625
],
[
25.3384167228,
-10.2071730712,
-10.8077274193
],
[
25.784646322,
-12.4779402209,
-10.5530405551
],
[
25.6199046928,
-13.3051214424,
-11.1038387413
],
[
25.3667205846,
-12.4829397309,
-9.1604361948
],
[
24.9446308406,
-11.5181654721,
-8.8942481878
],
[
26.2332527083,
-12.6015906864,
-8.5168023372
],
[
24.3393074976,
-13.56665076,
-8.8656505474
],
[
24.3580170674,
-14.2083332131,
-7.8196266288
],
[
23.3197486819,
-13.7176786505,
-9.7612870945
],
[
23.3580620138,
-13.2567660706,
-10.6929334655
],
[
22.1656707806,
-14.5606736877,
-9.5155500876
],
[
22.322042336,
-14.9394312373,
-8.4684543601
],
[
20.8516525122,
-13.7885882873,
-9.428459523
],
[
20.7365133294,
-13.1906936444,
-10.3787190284
],
[
20.8925299143,
-12.941609851,
-8.2914139848
],
[
21.7629195947,
-12.5403379153,
-8.2447000168
],
[
19.6521326995,
-14.7131275748,
-9.1989546819
],
[
19.6968191626,
-15.2534107446,
-8.2679646985
],
[
18.7534910781,
-14.1024544714,
-9.115352536
],
[
19.4848480373,
-15.4652889635,
-9.9894753062
],
[
22.0100888173,
-15.7121823272,
-10.4750971003
],
[
21.6841032274,
-15.6259002423,
-11.6139988257
],
[
22.3950604475,
-16.8741414758,
-9.9060281795
],
[
22.5356653335,
-16.8495419577,
-8.9138262788
],
[
21.9174012981,
-18.1271911409,
-10.4024173739
],
[
22.3395026599,
-18.2978931973,
-11.3991619313
],
[
22.3630608389,
-19.2686417185,
-9.4486876051
],
[
21.841901698,
-19.0980593882,
-8.4834624749
],
[
22.0455724386,
-20.236301995,
-9.819118152
],
[
23.8612943795,
-19.3492042282,
-9.181771615
],
[
24.8065960561,
-18.8003347198,
-9.9779944651
],
[
24.7541647098,
-18.2321309573,
-10.9156179185
],
[
26.0776341151,
-19.1485399716,
-9.5524631502
],
[
26.9795509902,
-18.8211623194,
-9.9040865244
],
[
25.9387670927,
-19.9699502676,
-8.4822217405
],
[
24.5721517404,
-20.1522733115,
-8.2029038127
],
[
24.2129428124,
-21.0106466633,
-7.1561385569
],
[
23.1482598935,
-21.151598256,
-6.9131056266
],
[
25.205647702,
-21.5709380189,
-6.335150293
],
[
25.0090381465,
-22.1901244124,
-5.4785043991
],
[
26.9679300792,
-20.5875700189,
-7.7006875369
],
[
27.9919491938,
-20.3662365711,
-7.9967713783
],
[
26.5746311816,
-21.3277921549,
-6.6148199796
],
[
27.3653416147,
-21.8730658008,
-6.0517113309
],
[
20.3910747854,
-18.207955759,
-10.5290956979
],
[
19.7072279022,
-17.4676313729,
-9.8023390895
],
[
18.5534463483,
-20.840212985,
-12.5021727959
],
[
19.6349220152,
-21.4554799263,
-12.6196660219
],
[
17.4369023626,
-21.0723882709,
-12.9865944148
],
[
19.9389190157,
-19.0325624196,
-11.4956652078
],
[
20.6205294029,
-19.6563107883,
-11.9328043887
],
[
18.579153025,
-19.5088499839,
-11.6720644567
],
[
18.1543205408,
-19.6504285467,
-10.6782261283
],
[
17.6381886192,
-18.5420522106,
-12.4676156678
],
[
17.8095036483,
-18.759787278,
-13.532450656
],
[
16.6517793939,
-18.919133562,
-12.2362065991
],
[
17.7540212538,
-17.0062484373,
-12.2886723867
],
[
18.6190161552,
-16.2711326482,
-13.0784379287
],
[
19.1940760388,
-16.848443024,
-13.8323446386
],
[
18.8088284551,
-14.8845085053,
-12.9652554755
],
[
19.4805551111,
-14.3513748111,
-13.6307672084
],
[
17.9916562298,
-14.1850996234,
-12.0697453246
],
[
18.1095364107,
-12.7923916223,
-12.1419680057
],
[
18.272829741,
-12.3946507669,
-11.2668502721
],
[
16.9988055074,
-16.2497076859,
-11.3876223075
],
[
16.2374371167,
-16.7494988124,
-10.7802982968
],
[
17.1271924377,
-14.8820112312,
-11.2215314295
],
[
16.4455323884,
-14.3268682866,
-10.5739057343
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_130623",
"chig_aimd_test_782"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4879655288838690885277326
|
4879655288838690885277326061301578861636247566834162813773217826625187836742761249217862118034287940843133989406092344599153707202850974330293189711672834
| 2025-04-16T18:33:21
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,761.14547
|
[
[
1.8074031254661487,
1.5244857680894186,
0.5196350956677749
],
[
-0.9820426383260169,
-0.04325751042303742,
0.01614222957183104
],
[
-0.08032154611861271,
0.42722151165369276,
0.0010196405668576674
],
[
-0.5487864684782545,
-1.4624888210286229,
-1.244149388907991
],
[
-0.7586213873466221,
1.418299113827717,
-0.9372880690106015
],
[
-0.036447531812668625,
-1.2048635789183282,
-0.07331703875183292
],
[
0.27726834438767495,
-0.7552983383276035,
0.6977106371817609
],
[
0.1748198107428532,
0.6947891248171951,
-0.24807312587089425
],
[
-0.42044363159427833,
-0.35157421769624736,
-0.8303863539469516
],
[
-1.3546935765666452,
1.978017046424086,
-3.0848665462405584
],
[
0.1725386122239654,
0.8767833100040852,
0.6848760685901516
],
[
0.5722762212645341,
-0.72478767242991,
0.5196869877809234
],
[
-1.853821918660567,
0.0704936016647762,
-1.6967443343341142
],
[
0.3098512280807277,
0.5053374633683478,
0.08958377674155706
],
[
2.3939337183686082,
-1.2240711330298637,
1.855196714074399
],
[
-0.2887676965264248,
0.4691647339008621,
0.49348982997873353
],
[
-0.27509986087197735,
-0.40215322092186245,
0.03605314631046306
],
[
2.7093098020473776,
-4.259756388887949,
0.29615729398594426
],
[
-0.6133603528435282,
1.0898487238041865,
0.42453867579822396
],
[
-1.457801725093252,
0.43487592487972415,
1.9331348448236618
],
[
0.3477850947785421,
0.5156177154806815,
-0.6302669611333381
],
[
0.21437751145939452,
1.108859245711797,
1.039303726647686
],
[
-0.2363269909511508,
-0.6663255742112534,
-0.6387114678371414
],
[
0.6198723314021283,
-1.9578942591127295,
-1.3281907750343525
],
[
-0.3284515437862979,
1.5349720947492533,
0.5434565742976617
],
[
0.6467381328239861,
-0.2217918848858891,
-0.0864298818614818
],
[
-0.05702461049256319,
0.7829282790072432,
-0.12376194154598132
],
[
2.051789154790097,
1.8829688451305702,
2.2036548906496694
],
[
0.1626312540611554,
0.4779320030177162,
-0.39717568697889916
],
[
-0.04255477365781953,
-0.6730713910945153,
0.8760846250142463
],
[
-1.417054475915517,
-2.02576111303091,
-0.7436435819632685
],
[
0.7489493015485172,
0.9543672165357759,
-1.820523356467103
],
[
-0.5462655022736903,
-0.170883591235716,
-0.3312165634698375
],
[
-0.7274039056969456,
1.6528078998297688,
1.558013967169542
],
[
-0.19634789471063616,
-0.34188570710553834,
-0.4665011501010055
],
[
0.6680318560084956,
0.23087288223563399,
0.6884397914340012
],
[
-0.14446884030632093,
-0.7194556067807124,
-0.7709546541791975
],
[
-0.0720611652583433,
0.2680232270054014,
0.20075463173579788
],
[
0.2516456543192614,
-0.8153181088010074,
-0.24541870142357347
],
[
0.5190447636959464,
0.12346705719791244,
-0.004223857463107779
],
[
-0.6813628555210404,
0.10175895630588527,
-0.16662333582266203
],
[
0.11023349349530506,
-0.3977545711206271,
-0.17112713314063407
],
[
0.36131978512117235,
0.036260045362960736,
-0.3990804595103575
],
[
-0.035891260332726896,
0.07512549114018076,
0.0228863920028227
],
[
-2.1853748502364674,
-1.250281817612046,
0.6134069006404614
],
[
0.49713050117998286,
0.3373584399671202,
-0.3003017567880487
],
[
0.7028213572536205,
0.8094785725715643,
-0.6839332158335161
],
[
-0.4348588905520729,
-0.189593585153796,
0.5437617037325688
],
[
-2.3953657692597736,
-0.10846681330564321,
-0.9378704334886019
],
[
0.3794316401207735,
0.4719289426850982,
0.5805403436903819
],
[
0.9790874355444142,
0.05775875191839179,
-0.19440290647177244
],
[
1.0096427444420193,
-1.877860236662266,
-3.8072446313900405
],
[
-1.6730716557264245,
2.738992803706615,
3.8997072231103527
],
[
0.888408800522751,
-0.6677326287232171,
0.9641105471847699
],
[
-0.1262936671325796,
-1.0422388038881851,
-1.0287355236484428
],
[
0.5514401827084001,
-0.3098637126646357,
1.331591866308489
],
[
-0.3797728572958261,
0.20139493469692146,
-0.7218251389009125
],
[
2.2478829522991766,
-1.109451011723669,
0.9659588179942872
],
[
0.36846102426044736,
0.20255997114158453,
0.05892392986226218
],
[
-0.6096757461384038,
0.6709618692100553,
-0.2175134767572183
],
[
-0.5505996964648496,
-0.9515528571670971,
-1.3103914808991814
],
[
-0.08810306644990251,
0.47323022926072383,
0.09178343089994559
],
[
-1.2882144924511527,
0.5196429216623955,
0.1976190147437152
],
[
-0.6462905844369047,
0.5176940149839443,
0.02109967334849253
],
[
1.364765027550598,
0.4116292024243054,
0.4886454413475875
],
[
-0.8634938541145838,
-1.7914727746304577,
0.2603172699719626
],
[
0.027267664612942836,
0.1949643236248114,
-0.1945468655883958
],
[
0.11647619634122387,
0.12161445977801727,
0.10124900948951143
],
[
-1.7429411941852566,
0.8386764550830367,
-0.71787341162488
],
[
1.5040217690452868,
1.4718074608547957,
0.6075422891187968
],
[
2.5527745705769154,
0.3789037691644254,
0.52608921737741
],
[
-0.6770898706216042,
-1.414827985888231,
-0.1306030554242392
],
[
1.432911383220328,
0.08197431944637654,
2.4243264256290247
],
[
-0.6025990768970261,
0.9956236968704326,
-0.6844604391588768
],
[
-1.9396840131835413,
0.4313422025889664,
0.6468832565879312
],
[
-0.48145601356480183,
0.10622816250994316,
-0.39700518315520905
],
[
0.28758282570248855,
-0.6526953719036777,
0.2792390800399949
],
[
0.3194108601049482,
0.8534140002546268,
-0.34237639914516127
],
[
0.6144846184685109,
-0.30768766982590046,
0.2746081973858733
],
[
-0.8709892249527186,
-0.06997204647112434,
-0.6080316396370888
],
[
2.44699851980349,
1.1503144507985894,
-0.6495533221399388
],
[
-1.5307772201334002,
-0.2843774359955008,
0.28811676479792014
],
[
0.10532062741122869,
-1.3961470782206726,
0.21190781966951594
],
[
-1.7154588643902446,
-0.8377024915487595,
-2.082424125020289
],
[
0.28550751941481556,
0.20624270026107316,
0.31179096724322725
],
[
2.1548771641699074,
0.5580533821807336,
0.288815066107216
],
[
-0.33768145000378386,
-0.4069359920904949,
-0.5887980034120489
],
[
0.40754041411800673,
-1.1366665447632662,
1.6849210061544968
],
[
-0.3666208542805495,
0.32615285106733505,
-0.6229237726926832
],
[
-2.0657842400151507,
0.7777532856415941,
1.668397618535207
],
[
0.4448854862873031,
-0.28019960387071463,
-0.25109747278438466
],
[
0.9698001241869713,
0.04879003146852209,
-1.8009428294930245
],
[
-0.3819328182054209,
0.6768419912217538,
0.384771831089838
],
[
0.8990803142701745,
0.8602355926845507,
0.1520693124018362
],
[
-0.09323777063740392,
-0.6537747088091955,
-0.5235201849805723
],
[
0.5240463225716306,
-1.4052415043894204,
0.48041237527660935
],
[
-0.7880856230679169,
0.4970027301169055,
-0.23387450492065548
],
[
-1.5700865298760338,
-0.44245893542882764,
-0.7300432686421019
],
[
1.9490910791297391,
1.8396800579404364,
0.26436314048022364
],
[
-0.6139011464870993,
-1.3842286163143753,
-0.5885602112729977
],
[
0.3696076059431087,
-0.5135712450987785,
0.7371375300445444
],
[
-0.26935188551422895,
0.7632512250835204,
-0.8702378015756259
],
[
0.54974160717568,
0.2734642796979037,
-0.130886290577951
],
[
0.1422234546925798,
-0.4794736314392635,
0.3319178471470417
],
[
-1.1464186238728669,
0.8425759147287937,
0.9561168623977866
],
[
0.04006046100586613,
-0.1867767577124046,
-0.304153384259452
],
[
0.12077824027979547,
-0.8808361275791983,
-0.15643577657568186
],
[
-0.07208076834083527,
-0.025117962395879226,
-0.6079194008331541
],
[
1.280785253444473,
0.33657620513763215,
1.1623859577033036
],
[
-0.4495736216976201,
0.16995419723060814,
0.20072387198503594
],
[
1.054249264769492,
0.457105814983323,
-0.7417320582869376
],
[
-1.7591925903955399,
-0.678189722191046,
1.1801687372482963
],
[
-0.5006235315640798,
0.21708605119010194,
-0.8773107646262273
],
[
-0.036022519895492634,
-1.092150260112989,
-0.2549858900496929
],
[
1.2580722687202293,
0.9550791779608562,
-0.3808553561644
],
[
-0.3672323376627347,
-0.26454475743396605,
-0.21354695465060436
],
[
-0.11096364573194248,
0.0037732369105442573,
0.015185640507530433
],
[
-0.5635780282511029,
0.24908746565975437,
-0.0633673777683094
],
[
0.32800913563003653,
-0.5544842361076494,
-0.927697176546116
],
[
0.7891968462755782,
0.02674338555954996,
0.07713293495224757
],
[
0.0795824957587453,
1.152664788007088,
0.0034778709209427627
],
[
-0.42104522091650504,
-0.6905495418941039,
0.5977153977455993
],
[
-0.24532978005632305,
0.7750226665922665,
0.11419211885769472
],
[
-0.45383430977171185,
-0.17581436785407362,
0.5319512846344814
],
[
0.9911135429726852,
0.5264645549093985,
-0.8931159322016516
],
[
-0.5727133368062137,
-0.07013443041722475,
-0.3496259042260115
],
[
-0.3169440309528793,
-0.24641796882571468,
0.355337370067131
],
[
-0.9960750766206662,
0.0014426170723590343,
0.4234079148153972
],
[
2.496325791108568,
-0.6409566412020715,
-2.5809359224142243
],
[
-0.8275179609290438,
-0.31122023835389084,
-0.027245247873135967
],
[
1.1316814433338496,
-0.052769723885971814,
0.752913518850735
],
[
-1.2356066708697486,
0.27286608363551423,
-0.4730956961682194
],
[
-1.2726755937302539,
-0.15286560463334445,
0.04923603424887727
],
[
1.7208249497142496,
-1.0164555503153963,
-1.1294568608247242
],
[
-0.5074931520903369,
-0.13550800843725966,
2.067134224087206
],
[
0.05360744273156358,
0.16485037796624438,
-0.15976918496935985
],
[
-0.6863547924506264,
1.3189675981926303,
1.1961564905028055
],
[
0.21829185845444535,
-0.45468681528446925,
-0.17722172441242226
],
[
0.5561556791673645,
0.3271756481549715,
0.7145972695930903
],
[
-0.18240947447583958,
0.10415150653752336,
-0.4256542147317087
],
[
-0.3063906690435736,
-0.25281226902431386,
-0.502197898004153
],
[
-0.31148437655689076,
0.14703914891716316,
0.38474815990513533
],
[
-2.7772674032168108,
-0.534545895734182,
1.0962285992470542
],
[
0.6995194188278796,
-0.06989359332407749,
-0.28722754024086145
],
[
-2.6127311126737527,
-1.5283625062278452,
-1.5840156737493347
],
[
1.2379737077058504,
0.925945933375746,
0.6558542736787814
],
[
1.1402265614163394,
0.23088373685751912,
0.345117181647169
],
[
0.8951334251785773,
0.05955756331267119,
0.371149857505396
],
[
0.3287048763479075,
0.16319574882195367,
-0.02108128661495586
],
[
-0.8516177821054355,
-0.33939766939920213,
-0.18638040482698948
],
[
0.6603853368055499,
-0.21431053879611134,
0.12981572390214874
],
[
1.3579168740867755,
-0.21061689518968837,
1.0067565987158695
],
[
0.31477678827638444,
0.2685244906684948,
-0.9299222815138533
],
[
0.013941073344933948,
0.10319994069508284,
0.2701870791431976
],
[
-1.7650039056965374,
1.0664150672901964,
-0.8008441222298951
],
[
0.3819178546642461,
0.17991466385552193,
0.38260530679393406
],
[
0.0838849723583547,
-0.5872105428530208,
-0.5002352550180368
],
[
-0.12213188972554782,
-0.769707218936514,
-1.514226049688979
],
[
0.1657683323046676,
-0.609709248796877,
-0.34726978731912145
],
[
-0.12056522954999671,
0.8815333458753305,
0.3486759220862376
],
[
0.3577337162871195,
-0.6943443846451515,
0.47627525410645427
],
[
0.2547421032423006,
0.27641924846158644,
0.2822290997900156
],
[
-0.6895491805942444,
0.40278496590208135,
0.32819277711089917
],
[
-0.6207744487138853,
0.7094681818356644,
0.0029479863220288616
],
[
0.6174497125889332,
-0.9670157708136614,
0.13153494471344548
],
[
0.21860412815704516,
-0.13706577321071942,
0.1806000887369511
]
] |
[] | null | null | null | null | null | null | 5.057034
| 1.345518
| null |
CO_9841937134622063622054901
|
9841937134622063622054901070946697983264233063418056304862988377550151031644543685131326549377263384118980493437836051909930731634441186252081237948379256
|
12912261182244237400166635043501477007330754024653005732230216797592458104639864171455676648905261193184669746510275735697905931171648744378139002946017415
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.3557174763,
-14.4299727141,
-11.0150207699
],
[
14.5732164663,
-14.3870057984,
-10.3863808752
],
[
16.176613034,
-14.5668424033,
-10.3975824585
],
[
15.397579687,
-15.2258453222,
-11.6152935764
],
[
15.5780565155,
-13.2196245975,
-11.9324172334
],
[
14.9850291541,
-12.3236727394,
-11.6014045244
],
[
17.0536058857,
-12.7989049785,
-11.778807354
],
[
17.6629604787,
-13.710969562,
-11.9478677848
],
[
17.4034801532,
-11.9519987515,
-12.3705240087
],
[
17.1922528023,
-12.3278240948,
-10.3474563146
],
[
16.7586675395,
-11.0488792969,
-10.0117251853
],
[
16.3159932725,
-10.3328241839,
-10.7473676618
],
[
16.939867613,
-10.6412930333,
-8.6697160558
],
[
16.4875258129,
-9.7252315571,
-8.3257939204
],
[
17.3200218104,
-11.5845376824,
-7.7681412828
],
[
17.5293832769,
-11.3254865485,
-6.4354465104
],
[
17.7436986087,
-10.3778657584,
-6.3301076831
],
[
17.6171544199,
-13.1862733036,
-9.4241237253
],
[
18.066085289,
-14.1704538595,
-9.7828616176
],
[
17.78199054,
-12.8647459687,
-8.1241680017
],
[
17.9984042827,
-13.5836768393,
-7.3146647921
],
[
15.1606000648,
-13.7663478061,
-13.364473801
],
[
15.5461471069,
-14.8941195319,
-13.6014550339
],
[
14.4182055971,
-12.9258498442,
-14.1320881683
],
[
14.2269424978,
-12.0286543293,
-13.7861452325
],
[
14.1707677703,
-13.2078897116,
-15.5918908105
],
[
14.330706338,
-14.3110873361,
-15.6517019603
],
[
12.6837687191,
-12.8425941299,
-15.9871302232
],
[
12.1014674679,
-13.0424222926,
-15.0568167235
],
[
12.6768553826,
-11.7539466505,
-16.2685361864
],
[
12.0664130383,
-13.5150646589,
-17.0969645371
],
[
12.2114981982,
-14.9053767841,
-17.3191313012
],
[
13.0197170851,
-15.3990330898,
-16.7609128745
],
[
11.611397166,
-15.5316488171,
-18.4610158119
],
[
11.8485859549,
-16.5675963729,
-18.6266088939
],
[
10.6173349394,
-14.7664288744,
-19.1279674921
],
[
9.763839648,
-15.1736968285,
-20.1052718797
],
[
10.0415527249,
-16.0388642195,
-20.4583882353
],
[
11.0517711949,
-12.802771005,
-17.7505846117
],
[
10.711453581,
-11.814733505,
-17.4515493596
],
[
10.3744779453,
-13.4335476016,
-18.7611873263
],
[
9.5707497468,
-12.8800663313,
-19.2505552972
],
[
15.2632474134,
-12.5939848152,
-16.6015946569
],
[
15.2360114636,
-13.0816737646,
-17.7216078189
],
[
16.1580523846,
-11.6297134242,
-16.1907084484
],
[
16.0037754956,
-11.3390686104,
-15.2287429132
],
[
17.1617317475,
-10.9501508173,
-16.9876414294
],
[
16.8185673416,
-10.7287640456,
-18.0150545067
],
[
17.4344016834,
-9.5985245324,
-16.3182385303
],
[
17.4245400789,
-9.8011068583,
-15.2563191116
],
[
18.3266713964,
-9.1018924736,
-16.6313878836
],
[
16.1950066724,
-8.632990223,
-16.7359154088
],
[
15.8138397131,
-7.9440731935,
-15.8434633241
],
[
15.7906705293,
-8.6712062673,
-17.9446646161
],
[
18.4069662939,
-11.7899904335,
-17.0167728338
],
[
18.6965168859,
-12.5253304817,
-16.0712300221
],
[
19.1051649165,
-11.8528644596,
-18.1665804219
],
[
18.7760799744,
-11.0368137591,
-19.4141719004
],
[
17.8973113268,
-11.4543730463,
-19.9353620486
],
[
18.643676982,
-10.0335405939,
-19.0533973944
],
[
20.2324533536,
-12.805069172,
-18.2859460357
],
[
19.8833239911,
-13.8460679609,
-18.119133724
],
[
20.5968610095,
-12.647912086,
-19.8125591179
],
[
19.9964565825,
-13.40085254,
-20.3460205643
],
[
21.5569889906,
-12.9629386599,
-20.1612273501
],
[
20.1601268888,
-11.1576422637,
-20.1572177506
],
[
20.0664088177,
-11.0283083318,
-21.2320093253
],
[
20.8719676799,
-10.4575376587,
-19.7324911277
],
[
21.3359094,
-12.4565001632,
-17.3116449517
],
[
21.5283038149,
-11.2698048417,
-17.1651267258
],
[
21.9049894229,
-13.482717491,
-16.6779975788
],
[
21.3448551222,
-14.2773475446,
-16.516332943
],
[
23.1447892416,
-13.3704706976,
-15.8989045263
],
[
23.427375318,
-14.4099397441,
-15.5203262081
],
[
24.4781193509,
-12.7947501011,
-16.5698763132
],
[
24.3165423431,
-11.8038622347,
-16.9861160795
],
[
25.1469768568,
-12.5449149193,
-15.7482822335
],
[
25.0651456936,
-13.6556774759,
-17.6457821688
],
[
25.3055918416,
-14.6596256284,
-17.3285484287
],
[
24.35638737,
-13.7610260024,
-18.4441653262
],
[
26.2285477584,
-12.8202985828,
-18.244333936
],
[
26.0255514621,
-11.6214887515,
-18.5842585922
],
[
27.3640362601,
-13.3376068017,
-18.3155584842
],
[
22.9071798431,
-12.580654762,
-14.4724019
],
[
23.7910634049,
-12.1506657202,
-13.7700790289
],
[
21.5277328348,
-12.4088771351,
-14.1502951682
],
[
20.796018148,
-12.9545656435,
-14.5610767658
],
[
21.2015721599,
-11.6181319694,
-13.0025746249
],
[
22.07541563,
-10.9898035187,
-12.7751943324
],
[
19.9284917352,
-10.8534440643,
-13.23340667
],
[
19.1041745456,
-11.5736047746,
-13.4263623825
],
[
19.9820283459,
-9.9159874775,
-14.2354439032
],
[
20.3843849499,
-10.3933647591,
-15.0129916052
],
[
19.4182909153,
-10.0666022443,
-11.990930234
],
[
20.156511404,
-9.3037670275,
-11.6245220815
],
[
18.5454035162,
-9.3969377723,
-12.2804170728
],
[
19.3222101162,
-10.7773507374,
-11.1491945148
],
[
21.0314798975,
-12.4852743214,
-11.6601737105
],
[
20.1357229375,
-13.368017655,
-11.5407226038
],
[
21.857522932,
-12.0166178421,
-10.6624220492
],
[
22.5051827599,
-11.3260769419,
-11.0403851343
],
[
22.1194114293,
-12.8049340678,
-9.4395357638
],
[
21.1778436366,
-13.3541374267,
-9.2164880988
],
[
22.2876444934,
-12.0403968586,
-8.6708194592
],
[
23.2745213114,
-13.8634994046,
-9.5099989133
],
[
23.6959059586,
-14.3892215597,
-10.5140036325
],
[
23.6187834843,
-14.2145702543,
-8.228050342
],
[
23.4289656327,
-13.6606032202,
-7.3930297679
],
[
24.3907167666,
-15.4206002856,
-8.0117720528
],
[
25.2660037989,
-15.4316117799,
-8.6941201988
],
[
24.9682855037,
-15.3950526204,
-6.5186092095
],
[
24.2387431613,
-15.818657705,
-5.9058903805
],
[
25.1031159265,
-14.0036485852,
-6.1293563224
],
[
25.7519861212,
-13.7374840335,
-5.4553027508
],
[
26.2099386051,
-16.2755785728,
-6.3614360763
],
[
26.1545655709,
-17.1800549132,
-6.9544909034
],
[
27.0748988533,
-15.7232706967,
-6.7693023086
],
[
26.5008430162,
-16.5787655049,
-5.3423225467
],
[
23.6036599384,
-16.7530400885,
-8.1646628118
],
[
22.520659484,
-16.9834709696,
-7.6475763668
],
[
24.4020276359,
-17.6347050655,
-8.9138445634
],
[
24.9587735692,
-17.1066648447,
-9.6081716099
],
[
24.1040240693,
-19.041698062,
-9.2526348377
],
[
24.9340600525,
-19.3367381134,
-9.9351974606
],
[
24.0529153237,
-19.8533847375,
-7.9330527453
],
[
23.3376433202,
-19.4273683863,
-7.2348971405
],
[
23.8002277346,
-20.8681790769,
-8.2260735347
],
[
25.3967258872,
-19.7809909961,
-7.2741391546
],
[
26.58481919,
-20.0760641959,
-7.7995057225
],
[
26.9543847017,
-20.229390716,
-8.8148643954
],
[
27.616586331,
-20.0079010981,
-6.8974094553
],
[
28.6035402219,
-20.3100686237,
-6.969499003
],
[
27.0919567644,
-19.6517767784,
-5.6988967088
],
[
25.6714769393,
-19.4330068895,
-5.9140134135
],
[
24.8966160383,
-19.0050234304,
-4.8910563812
],
[
23.8229996263,
-18.8550473842,
-4.9689851276
],
[
25.5208761944,
-18.917979818,
-3.6468411552
],
[
24.9302772122,
-18.4751891302,
-2.8287455394
],
[
27.6712291045,
-19.6341006347,
-4.4509647019
],
[
28.7059388039,
-19.9181252035,
-4.231906276
],
[
26.8740155367,
-19.1974932405,
-3.4055305032
],
[
27.3447864296,
-19.1288392134,
-2.4369287875
],
[
22.7531288863,
-19.0900579542,
-9.9670030114
],
[
21.8067657615,
-19.6500547721,
-9.4013623867
],
[
21.2159644399,
-19.7103756249,
-12.5352602502
],
[
20.0087616621,
-20.0567116867,
-12.7711717416
],
[
22.239414735,
-20.337217119,
-12.8659535339
],
[
22.5606392755,
-18.2845997767,
-11.0336342873
],
[
23.386069121,
-18.2106498457,
-11.6114489376
],
[
21.3959855218,
-18.3140357339,
-11.9100844844
],
[
20.45019725,
-18.0043299251,
-11.4199603397
],
[
21.8313081837,
-17.2277598413,
-12.9080440708
],
[
22.0900683749,
-16.4492500479,
-12.1613137712
],
[
22.7413759265,
-17.6132290786,
-13.4014437841
],
[
20.969707758,
-16.685859285,
-13.943664879
],
[
20.1209718243,
-15.5989525897,
-13.5710207168
],
[
20.2152102001,
-15.1558431847,
-12.5645886871
],
[
19.234133825,
-14.9485584585,
-14.4171971968
],
[
18.6809467669,
-14.0481352998,
-14.0921847895
],
[
19.1509288799,
-15.4975537531,
-15.7541417578
],
[
18.2781050155,
-15.1324458172,
-16.7737914033
],
[
17.8211569693,
-14.3055648864,
-16.561361887
],
[
20.9779643274,
-17.105090688,
-15.2832886876
],
[
21.6581486441,
-17.9339224512,
-15.5808815683
],
[
20.0530350331,
-16.4718368113,
-16.1624044075
],
[
19.9415515542,
-16.7622248661,
-17.2087644198
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_105770",
"chig_aimd_train_dir7_file762_ix21_151021"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880488524311291772204549
|
48804885243112917722045494597756471207272684968887347891720346232665993620756758337146376809635171168122142744726599292380591746036994644361875590130019
| 2025-04-16T18:56:42
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.270588
|
[
[
0.5544498191466057,
0.34112730128679175,
0.30324513894356225
],
[
-0.1253349202053673,
-0.2162575161872934,
0.6227961730613377
],
[
-0.6506052680642846,
-0.672150685684965,
-0.9476745734219444
],
[
-0.6860116106135029,
0.3321876562028891,
-1.077091528067599
],
[
-0.8135447264469677,
0.11350022038753035,
-0.9257486100099902
],
[
-0.4683468058963259,
0.32687110920714124,
-0.11968819569387695
],
[
-0.3246051490644271,
-0.3298005564118717,
1.3348339505695306
],
[
-0.21750185205310868,
0.06608842385203365,
-1.4551680738180222
],
[
-0.3271374896283496,
0.1402790297294068,
0.22206362867128285
],
[
1.7185948949953949,
0.10261564965095182,
0.6657406273727192
],
[
0.47087198986572393,
-0.2934540278218483,
-1.8094830849008317
],
[
-0.5327532422765598,
0.23535559072943715,
0.3326222492490843
],
[
0.8121806332712593,
-0.13126604451789128,
0.18132582456563678
],
[
-0.04346968576328522,
-0.17433353239004332,
0.5321267844686455
],
[
-0.5436552582327187,
0.5029241181955099,
-0.0018600560608044423
],
[
-0.19080411631475322,
-0.0721700352926882,
0.1479764614356041
],
[
-0.19428809074958123,
0.11717014110761728,
-0.2568189850692244
],
[
-0.29234033109919744,
0.03934340560932222,
2.3802134001139352
],
[
0.12671081768033315,
0.33407241203878785,
-1.540590454111952
],
[
-0.5767980189143613,
-0.15704598918613968,
-1.5049086751922562
],
[
0.28212324749838086,
-0.11654237443203513,
0.26488889711187763
],
[
0.4265735622930964,
-0.6350479309082157,
-0.35716047578685295
],
[
0.10221018911463434,
0.9433790792639887,
1.1589184652049902
],
[
0.47701512897131815,
0.1667467367371439,
1.6514197681156464
],
[
-0.14500298076600904,
-0.9285665476759314,
-0.559872781709679
],
[
-0.12958604891954867,
-0.9218988710087771,
-0.31240123971873435
],
[
-0.4279723227745999,
-0.19909079970075377,
0.38779392762170417
],
[
-0.5720878450025033,
0.6665461605909213,
-0.48672672025965313
],
[
0.05377032464602823,
0.2780215746007996,
0.145824182300284
],
[
0.34599942920485105,
0.022788349378976905,
0.5719197439441991
],
[
-0.24344175885410135,
0.8972151724013221,
0.8031240635827485
],
[
0.6611993735818845,
0.574230406951874,
1.153688107553336
],
[
-0.3398675964301499,
-0.40454334389786717,
-0.1511124593870911
],
[
-0.45846322232148534,
-1.35390457970773,
-1.3025966922960661
],
[
0.01151522454021785,
0.13740712100042488,
0.2343095143010568
],
[
-0.3620888169861614,
0.3956394709020321,
-1.2145196970751138
],
[
0.5977708382234854,
0.11549381632524935,
-0.4446399824414527
],
[
-0.3177391122777095,
-0.1867460605478305,
0.23457259398114041
],
[
-0.5460903561875444,
0.2926876681149668,
0.0849857382303668
],
[
0.34550942017101727,
-0.3154424631338371,
-0.5179687846754639
],
[
0.6514531694105267,
0.23760122668792966,
0.0709901169410084
],
[
0.11968216292959534,
0.02752634149076768,
0.23214615196820895
],
[
-0.5131286763953394,
-0.13209463122233328,
-0.8327473961147119
],
[
1.0899766744624118,
-0.521802370997933,
1.8349723384955976
],
[
0.5012345605161184,
1.4967047280254628,
0.2543503654079552
],
[
-1.0926894237945373,
2.4994353559196707,
0.2600110548027532
],
[
-0.42209969477861253,
-0.030084720629976858,
-1.308815522593026
],
[
-0.011098367875433363,
-0.3904429315609289,
0.9404709113631294
],
[
1.1188517210900912,
-1.1343472176502811,
-0.10022227763545583
],
[
0.29353773820867507,
0.0530467684493631,
0.03480820907301664
],
[
0.27927407932469944,
0.3692511803244071,
-0.4081413394824145
],
[
0.7300531300483971,
-1.496050204394003,
0.015583411106157428
],
[
0.9575656428490801,
-2.32587729360855,
-0.5428371533541733
],
[
-0.7842177640047501,
1.210686230482743,
0.04993117903739436
],
[
0.5680592129072887,
-2.0507031919120826,
0.22385031467194982
],
[
-0.8601919537847835,
1.3457766774803204,
0.9552738019571183
],
[
0.7442788970773339,
2.6541017202825343,
-0.4664637888679941
],
[
-0.6243424274185092,
-0.8391522815424747,
0.3126715222526986
],
[
0.1966040164393133,
0.028211167721704327,
-0.004502091164068332
],
[
0.21418824266390205,
-0.2558908727203983,
-0.10988606123968454
],
[
-0.3368113115128827,
-0.2757592172455952,
-1.5511614136245995
],
[
0.2831103024304743,
0.3184502410343773,
0.23518622434168288
],
[
0.2114175303584061,
-0.3839285937751604,
0.8118717051268632
],
[
-0.6208533290796927,
0.18557939142000598,
-0.7908803603061337
],
[
-0.202707666381509,
-0.4939564970856356,
0.35208478493222256
],
[
-0.11098620124981809,
1.1832861498231284,
-0.28503332835967776
],
[
-0.30204777809344086,
0.03662043295946745,
-0.23772086426772437
],
[
0.2061669301566883,
-0.3634196551270095,
0.501320352573976
],
[
-0.22332791592533122,
0.8927845383369539,
1.428635304386301
],
[
0.7556441950439732,
-1.457950827161834,
-0.7688781097734604
],
[
0.05892815579051176,
0.29290328841668534,
0.6565157960787268
],
[
-0.22935519167037233,
0.056980900843192246,
-0.10611019570925033
],
[
-0.1580657522042345,
-0.8614050890753832,
1.0474835345939375
],
[
0.20011858735658714,
0.12082198530396822,
-0.637772536241232
],
[
0.08732634192608436,
-0.3803952551649456,
1.2265304953776075
],
[
-0.2138202957443577,
0.4692113333994288,
-0.30108324874669834
],
[
0.24980774832668076,
0.32540015147623785,
-0.5698914643738534
],
[
0.13032619045599564,
-0.42663402055056526,
-0.3203669239894985
],
[
-0.25364147070608,
-0.15595550649690618,
-0.2686165386239994
],
[
0.2874193587432244,
0.17641297480839205,
-0.10392527923753257
],
[
-1.5865580172187597,
2.1588069291362797,
-0.29112394404796776
],
[
-0.4318153351211879,
-0.10483731782063409,
-0.7067870385284062
],
[
2.309069397342682,
-1.9259179852426251,
1.4507293879045293
],
[
-0.5067764939800289,
0.4492525355059483,
-0.17465940234337815
],
[
0.8235906694776614,
-0.1563329991706678,
-0.25132999952024015
],
[
0.5546233706455306,
-0.2540608280972401,
-0.8572988501072271
],
[
-1.093893886816411,
0.20897508532935374,
0.18483204430853975
],
[
0.4516324895869957,
-2.0785376098308634,
0.8241867593787725
],
[
0.03579470617169663,
0.5249863861611986,
-0.1744895053335964
],
[
-1.4134163979593557,
-0.10566764877492023,
0.1431350279609803
],
[
0.3302169586465096,
-0.2576318844096233,
-0.5113307765824919
],
[
1.5650459906898697,
0.9875765961326836,
0.7537382442595001
],
[
-0.21610511065644813,
-0.13935796240842244,
0.07454163547822612
],
[
-0.5090934400967368,
-0.6288494193532005,
-2.3683498426212197
],
[
0.444839991571009,
0.6408126358260918,
-0.06746219883888963
],
[
0.12239468912835536,
0.3186757254635296,
0.8064384947558131
],
[
-0.4398827518797427,
0.128418538959896,
0.4267661399931294
],
[
1.2933329133452571,
-0.26856390636115113,
0.13214575597439585
],
[
-1.6865051578089847,
-0.02186199488568797,
-0.08522228680907663
],
[
-1.4246823389922043,
-0.09219594190638199,
1.4604689987570536
],
[
1.1587002217256592,
0.25840584969889857,
0.1906372397688202
],
[
0.5911566645835321,
1.2622531321934185,
-1.5477697783071065
],
[
-0.21668557577970413,
0.10944002852680472,
-0.0568941972039028
],
[
0.2019939743122777,
-0.0654809976875047,
0.2189709267560992
],
[
0.637027747000052,
0.2923318928483913,
0.3565526849897513
],
[
-0.8794403304176328,
0.1965265946037968,
0.8694091767752435
],
[
-0.03361532993817344,
-1.3617086011341235,
-0.14798707115501503
],
[
0.2630625015355853,
0.3405566377047818,
-0.50762782396091
],
[
0.28752896892726915,
0.4894278203974215,
1.3018808668541706
],
[
-0.35532449363926427,
-0.19384131244472436,
-1.1657240600610705
],
[
-0.4227028351498426,
-0.4969934211017465,
-0.6820159968140903
],
[
0.23875307105264812,
1.1179892480466331,
0.3033456197075958
],
[
-0.889018711086824,
-1.0057585122878818,
0.4697228475916377
],
[
-0.2682424038352732,
0.287425206470081,
-0.14103778657503308
],
[
-0.27895466663326823,
-0.8669001890228072,
0.6869196844976606
],
[
0.23937941729387982,
0.48410267732482853,
-0.00408996383817488
],
[
0.04380821173225996,
0.508026579611711,
-0.47721832999645514
],
[
0.18783207512747882,
-0.5913327331356643,
0.03068862292001564
],
[
-0.5403239587214576,
-1.144815821534398,
0.31090624889169427
],
[
1.7465833919452616,
0.9287602247159599,
-1.2352710918938803
],
[
-1.4512712836092343,
-1.1965521358921838,
0.5777688041587508
],
[
1.0236711037499038,
-0.19536699227292278,
-0.23600008968628566
],
[
-0.4234264294424482,
1.1715855068985406,
0.9982887936233521
],
[
-0.008180009310507833,
-0.25726214425974003,
-0.05691369416198926
],
[
0.5099006059981005,
1.0279607093639234,
-0.8909056764872679
],
[
-0.06173599258996073,
-0.5724204742641266,
-0.0757587218620766
],
[
0.43923248138791837,
0.40503758974450493,
-0.44439951814429396
],
[
-1.522578780551138,
-0.5983407153964394,
1.2156737455621
],
[
-0.034337920130634705,
-0.37872539036561986,
0.916957577189721
],
[
0.5130473197934039,
0.11297748694086365,
-0.35215766790855024
],
[
-0.9992358342122968,
0.057525498638529515,
-0.10570875157351003
],
[
0.7550550440462982,
0.13024843392043103,
-0.37187617293660397
],
[
0.2425727060975025,
-0.06350262924140491,
-0.9476834198435408
],
[
-0.09606451390786262,
0.15157240800278382,
0.5474938242388302
],
[
0.5171837715634627,
-0.4015596235837111,
-2.262622279816551
],
[
-0.12718852988882254,
0.45372678670097516,
-0.023858439855523748
],
[
-0.3024920910467239,
-0.0557422004554226,
2.107895598695426
],
[
-0.1571518741314377,
0.0724356973333055,
-0.11587773904952856
],
[
0.8601888870615786,
0.39294258852909747,
0.43684411354631225
],
[
0.1844026404736594,
0.0462032817382439,
-0.44977772069849575
],
[
-0.18248658065927822,
-0.7140978426985535,
0.9015128244221894
],
[
-0.21432036754874334,
0.1798962335837676,
-0.7013420782808707
],
[
1.13773662163412,
-1.8779614222011978,
-0.555033212214998
],
[
-0.14216875708553223,
0.23521342484315286,
0.2949873948665986
],
[
-0.36419756878839693,
0.024761134048664493,
0.48762876954294504
],
[
0.8796151717362551,
-0.06896240880976923,
0.2516243586885587
],
[
-0.5784911412853221,
0.6911222871471449,
-0.6711746867390134
],
[
-0.3935773376463335,
-0.1327455956045012,
-0.007816065185847727
],
[
-0.3075581409072859,
1.0511841824111232,
0.21761714125341672
],
[
0.04858901823882148,
-0.5108961127866931,
-0.024499444870406756
],
[
-0.14688367938425154,
0.053219664153884724,
0.12148139610035813
],
[
-0.28984201565235984,
0.9712843692376705,
0.0079270359391937
],
[
-0.03419386577416031,
0.20850235280450682,
0.05477230230221749
],
[
-0.24285441197131977,
-0.21085198795924587,
-0.09167526564049874
],
[
0.06623682114571754,
-0.01919221777437224,
-0.28593363339312555
],
[
-0.06996672392401798,
0.8585254087745527,
0.24705056280117754
],
[
-0.09397138960462087,
0.045716148947912885,
-0.005783151516462095
],
[
0.3827449447424567,
-0.11309933680634217,
-0.9158864962187229
],
[
0.2394688611197419,
-0.41001889246443257,
-0.02465075378239525
],
[
-0.05136351836925199,
-0.29900156138900263,
0.7042071106926043
],
[
0.3035606440799604,
-0.1365267238169925,
0.42760923308746096
],
[
-0.20628304658313146,
-0.05054834959925862,
-0.28273223015419036
],
[
0.6096197233368569,
-1.202523889525181,
-0.009012909019634677
],
[
-0.021714699653138075,
-0.00612817828555806,
-0.0038446096549475694
],
[
-0.8370298913935637,
-0.1315095129520671,
-0.0509601748787672
],
[
0.20979893997376609,
0.31504547078085043,
0.07380717295804243
]
] |
[] | null | null | null | null | null | null | 3.338499
| 1.045673
| null |
CO_1333782153062583433919526
|
13337821530625834339195265827706662586970291837111305955338601151974549074911798187196958447150036756584890906250480800497580213437567647224814186069336125
|
3170690453236814706962692486672737355069706668075175628952731560765723360625057442989459329800446978833334649846100915349766635680630801533111597503820314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.2943184988,
-12.7938687542,
-16.7200532298
],
[
12.546309072,
-11.8094941503,
-16.8645701323
],
[
11.9932284211,
-13.0794494509,
-17.6216953641
],
[
14.0648891841,
-13.2018919517,
-15.8524820195
],
[
11.2786354833,
-12.9980640902,
-15.6618724802
],
[
10.5245118133,
-12.2211866217,
-15.6541922808
],
[
10.5949613858,
-14.37431547,
-15.8461236967
],
[
10.4764132555,
-14.5811701584,
-16.8790461464
],
[
11.2719573791,
-15.1841210942,
-15.5238599041
],
[
9.1980664368,
-14.5250816697,
-15.1805305498
],
[
9.1383240166,
-14.8681190149,
-13.7965313311
],
[
10.110219876,
-15.1190894757,
-13.3497871303
],
[
7.9046844608,
-15.0601927243,
-13.1942445406
],
[
7.8479112039,
-15.3816307415,
-12.1715006135
],
[
6.7517037385,
-14.8517552653,
-13.9242823503
],
[
5.4969477074,
-15.0343867813,
-13.4087699187
],
[
5.60657226,
-15.3566998185,
-12.4960669531
],
[
8.0346955239,
-14.2836451532,
-15.8992027198
],
[
8.0491922017,
-13.9192677921,
-16.8805084231
],
[
6.8221425316,
-14.368397424,
-15.2122848318
],
[
5.8834975425,
-14.1486400867,
-15.7377999053
],
[
12.0768402668,
-12.7752298194,
-14.4031088259
],
[
11.9590450816,
-11.7730385455,
-13.7485880962
],
[
13.0141477611,
-13.7580339237,
-14.3143583671
],
[
12.9006647456,
-14.4594329777,
-15.0028488772
],
[
14.3064602188,
-13.8350148433,
-13.6362420932
],
[
14.3376035034,
-13.1136418758,
-12.8220143198
],
[
14.5955602189,
-15.3401184526,
-13.1237801082
],
[
15.6519274143,
-15.5908559891,
-13.2253038621
],
[
14.2940483284,
-15.3396002506,
-12.086470794
],
[
13.7228899958,
-16.3864948078,
-13.7896581698
],
[
13.758807801,
-16.570382423,
-15.1816184653
],
[
14.5486762932,
-16.0383888815,
-15.7305181763
],
[
12.7525802321,
-17.2960942134,
-15.7372732124
],
[
12.6988416345,
-17.4885263827,
-16.8135362963
],
[
11.7715317831,
-17.9337686107,
-14.9545822394
],
[
10.819642022,
-18.6039231577,
-15.689773577
],
[
10.1525914382,
-18.9374572117,
-15.0861659573
],
[
12.7031282419,
-16.9552943526,
-13.0151992345
],
[
12.5835514587,
-16.6562966068,
-11.9582753621
],
[
11.6928541195,
-17.7460309982,
-13.5933385165
],
[
10.8528944112,
-18.1633537231,
-13.0443618755
],
[
15.376371688,
-13.2646469703,
-14.5659102926
],
[
14.9785968453,
-12.8832267442,
-15.8397014274
],
[
16.5220157513,
-13.0634399573,
-14.0837053891
],
[
16.1151859135,
-11.8137627799,
-12.3737752311
],
[
17.3034351379,
-12.1124559668,
-14.8879033542
],
[
16.8462940592,
-11.9155238131,
-15.9021789291
],
[
17.2065090761,
-10.6340628447,
-14.2301375948
],
[
18.106391545,
-10.4332653962,
-13.6458825465
],
[
17.1566233757,
-9.9302770153,
-15.0416156897
],
[
16.0918448022,
-10.0997482388,
-13.2943345852
],
[
15.6895787861,
-10.8535368185,
-12.2439208951
],
[
15.7565389605,
-8.9641402859,
-13.4320431918
],
[
18.532091192,
-12.9678774548,
-15.4298828573
],
[
18.5651542318,
-14.207066316,
-15.2830763277
],
[
19.4242249441,
-12.4967910863,
-16.3289792283
],
[
19.6941638727,
-11.0287760718,
-16.6278087433
],
[
19.1213559675,
-10.7551268599,
-17.5270917312
],
[
19.3476082355,
-10.3840165327,
-15.8055075754
],
[
20.5845486165,
-13.315792678,
-16.7091805735
],
[
20.2258611026,
-14.176211014,
-17.3096977419
],
[
21.5006081544,
-12.3329472666,
-17.5235075863
],
[
21.2682414999,
-12.3417426137,
-18.5691631848
],
[
22.5807362115,
-12.5262311418,
-17.4872473438
],
[
21.2017134217,
-11.0228865089,
-16.8374024856
],
[
21.5873161198,
-10.1543994973,
-17.3823608115
],
[
21.6734373253,
-10.9585890604,
-15.8687384096
],
[
21.3735789199,
-13.7727154716,
-15.5151816152
],
[
21.205782254,
-13.1388778953,
-14.4510324423
],
[
22.2648684695,
-14.7479277584,
-15.8121897815
],
[
22.291662065,
-15.1259488167,
-16.7489826247
],
[
23.2318581335,
-15.3913624773,
-14.9130788104
],
[
22.6877188177,
-15.6941124813,
-13.9794014054
],
[
23.8003783586,
-16.6544866637,
-15.5982520662
],
[
23.0060407165,
-17.3126857414,
-15.9675183159
],
[
24.4518038373,
-16.4005318975,
-16.4167321024
],
[
24.576316377,
-17.5889068241,
-14.6593871408
],
[
25.374326875,
-17.0821364447,
-14.085533734
],
[
23.8689472428,
-18.0437489665,
-13.9352679471
],
[
25.23422142,
-18.8054200487,
-15.5304665221
],
[
24.7954560324,
-18.9308112051,
-16.6885346841
],
[
26.0924783019,
-19.3908213412,
-14.9179062612
],
[
24.3050068269,
-14.368868103,
-14.4508379531
],
[
25.436880942,
-14.3123519253,
-14.8918487488
],
[
23.8287027149,
-13.4558136336,
-13.5469524061
],
[
22.8723799739,
-13.51394179,
-13.2773205587
],
[
24.6418613434,
-12.4959713424,
-12.8510700908
],
[
25.4089068487,
-13.1110678493,
-12.3259508854
],
[
25.3561556076,
-11.4298381134,
-13.6523565377
],
[
26.0420966182,
-11.8924695117,
-14.3398255582
],
[
26.0096416413,
-10.6884417963,
-12.6625645516
],
[
26.7065373744,
-10.1512785837,
-13.0735619945
],
[
24.2988618974,
-10.5793050795,
-14.2815385733
],
[
24.6728830731,
-9.671713883,
-14.7240844135
],
[
23.8547008448,
-11.1432293127,
-15.1474454038
],
[
23.5120844146,
-10.3356808223,
-13.590950073
],
[
23.7588912481,
-11.9073082636,
-11.7409198367
],
[
22.5577729394,
-12.0151238439,
-11.7088887483
],
[
24.4857208881,
-11.3901937645,
-10.7294747407
],
[
25.4507435328,
-11.2907162235,
-10.9056639352
],
[
23.8393949229,
-11.0656896641,
-9.4481798077
],
[
22.9439539902,
-10.4863577775,
-9.6650916665
],
[
24.4898857869,
-10.4021469996,
-8.883329163
],
[
23.3614129319,
-12.202140153,
-8.6227066669
],
[
22.6577720351,
-11.9524268556,
-7.662574221
],
[
23.7517774617,
-13.4246439232,
-8.9652769493
],
[
24.4010302411,
-13.6726821998,
-9.6924458576
],
[
22.9475984046,
-14.5411928602,
-8.5251608848
],
[
22.9620411616,
-14.5432815388,
-7.3911424197
],
[
21.5131852696,
-14.3528848248,
-9.0416998481
],
[
21.2093314409,
-13.3351004945,
-8.9648478918
],
[
20.649653365,
-15.0075908329,
-8.1533357464
],
[
20.5184548441,
-15.9208104666,
-8.4766554588
],
[
21.3163863951,
-14.7168276105,
-10.5223744537
],
[
20.2610338683,
-14.6201223492,
-10.8109529456
],
[
21.9903604679,
-14.1368679596,
-11.1257709606
],
[
21.5337082677,
-15.7626032221,
-10.7011536327
],
[
23.5614459,
-15.8095829511,
-9.0786084402
],
[
24.4919892147,
-15.8346895587,
-9.8493081049
],
[
22.9792465838,
-16.9639624872,
-8.6928507583
],
[
22.0531145192,
-16.8817609239,
-8.2394950344
],
[
23.2075710099,
-18.2881219372,
-9.376793856
],
[
23.8139859562,
-18.0496239567,
-10.2552134531
],
[
23.9232909962,
-19.2628331903,
-8.4072830461
],
[
24.2343879623,
-20.142560744,
-8.9561660167
],
[
24.8443156713,
-18.8156701155,
-8.0408785377
],
[
23.1748422481,
-19.519146615,
-7.1799347388
],
[
21.8264358095,
-19.4265328984,
-6.9012922358
],
[
20.9107711933,
-19.2329289938,
-7.4567345205
],
[
21.6242979523,
-19.6979411693,
-5.538263353
],
[
20.6953145897,
-19.7900235569,
-5.1116999536
],
[
22.802990072,
-19.9869927661,
-4.9120063802
],
[
23.7946262777,
-19.8885477696,
-5.9342403613
],
[
25.1223245793,
-20.1492957651,
-5.5882043331
],
[
25.8744670727,
-20.2716086579,
-6.3729448731
],
[
25.4811189371,
-20.4867457175,
-4.3334549269
],
[
26.5099566726,
-20.7297947025,
-4.0674837141
],
[
23.1184674961,
-20.357284157,
-3.6016808349
],
[
22.3811886391,
-20.4409868736,
-2.791315803
],
[
24.4826795714,
-20.5160804982,
-3.3293531043
],
[
24.7804885117,
-20.781405156,
-2.2926620929
],
[
21.8047382327,
-18.8416478511,
-9.7834800943
],
[
20.7847950189,
-18.1567417298,
-9.7662690017
],
[
20.8331429889,
-22.5521619398,
-10.2411841183
],
[
19.7821429574,
-23.147024303,
-10.5928942335
],
[
21.8837983747,
-22.9589199645,
-9.672828332
],
[
21.8524177714,
-20.1694064523,
-10.146430912
],
[
22.6261241476,
-20.8548604341,
-10.012532832
],
[
20.6657909864,
-20.9612015828,
-10.5079952796
],
[
19.8444311551,
-20.6483545502,
-9.8599906937
],
[
20.2372372837,
-20.751047736,
-11.9627337658
],
[
21.0946141612,
-20.8907135006,
-12.6342998522
],
[
19.5312721368,
-21.5495383174,
-12.1601409098
],
[
19.5419736789,
-19.3896428417,
-12.1648610431
],
[
18.282004047,
-19.1765193145,
-11.5874010268
],
[
17.8466161247,
-19.9774453242,
-10.9919249022
],
[
17.6387296521,
-17.9230096876,
-11.6814870577
],
[
16.6792071019,
-17.6611808284,
-11.2223991686
],
[
18.1898683997,
-16.9430527042,
-12.5347395181
],
[
17.4450709509,
-15.7966420692,
-12.7395581666
],
[
18.0150643566,
-15.116929933,
-13.1455672005
],
[
20.0965821345,
-18.3196424891,
-12.89485294
],
[
21.0749975078,
-18.4708297896,
-13.3506870739
],
[
19.4448482329,
-17.1238157108,
-13.1173925615
],
[
19.8159029555,
-16.4101224497,
-13.8412908073
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_113922",
"chig_aimd_train_dir17_file1765_ix182_350382"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880925241500794910895987
|
488092524150079491089598754007191051106399364797703232787738395472397967206052304331961019449989486490169025370642064256709415994044468427222462168714792
| 2025-04-16T22:03:29
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.588596
|
[
[
-0.04252444384695678,
-1.0214004632487934,
0.16094156576711088
],
[
3.0599272238727906,
-1.684184889182043,
-0.9694949022333519
],
[
-0.8019138888909482,
0.16590330894276423,
-0.935296946587872
],
[
-0.4482541361470213,
1.2398532607247412,
0.30255040776811276
],
[
-0.18995177679145056,
-1.1216461617242004,
0.1181136850334578
],
[
-0.11651802840495913,
0.13149664740875477,
0.29424873635069
],
[
-1.1185647906301572,
-0.5916757136085311,
-2.036970639418253
],
[
0.42986086371429466,
0.09994853381318929,
0.7153031710425028
],
[
0.6390962041818626,
0.9978346736865458,
-0.24268887422557917
],
[
0.5123448823534322,
0.7320407394811909,
1.5668749060405078
],
[
-1.3019571213212267,
0.23397913269991918,
-0.7884276810747975
],
[
0.5365122612379064,
0.17973735718532574,
-0.03639139200216175
],
[
-0.8861666993233032,
-2.6727307902597164,
1.3794254257216703
],
[
0.08133570631232508,
0.5429884785929934,
-0.009294081550285861
],
[
-0.08876110851357537,
0.42855794173436895,
-1.2861998212949577
],
[
0.33709928144776274,
0.48353110760366386,
0.8290285683705234
],
[
-0.3285192021765089,
-0.4048722696898525,
-0.16588043505167216
],
[
-0.23696990892647135,
-0.35502151390385317,
-0.7429710416731219
],
[
0.009681236987224751,
-0.08518073502261742,
-0.10055481709950519
],
[
0.8434156390535353,
0.4442458282360284,
0.3613083781081509
],
[
0.19195014560627827,
0.5123030203571723,
-0.06184224488897007
],
[
-0.3509987186509408,
-0.9133710348775513,
-0.9166281860830348
],
[
1.9504285133105594,
0.6654549540788196,
1.228131216045045
],
[
-0.7364887316887041,
0.6770593748212868,
-0.5210233335063028
],
[
0.6761991793708388,
0.1464187347580848,
0.5941860619302688
],
[
1.1819766862260026,
-2.1630409065138503,
1.3729273440179128
],
[
0.15435273136982355,
0.1399750404515742,
0.22609228525674485
],
[
0.11385533441742554,
1.6381009620251792,
-0.34780607747830544
],
[
0.7226153902047233,
-0.40668041186839965,
0.25793880435373073
],
[
-1.0507561064918807,
-0.1279907161065437,
-0.3835692048365208
],
[
1.1356002529962084,
0.3920700227825629,
0.33096235742273644
],
[
0.0641056335557049,
-0.5394262469330978,
0.8523449029936696
],
[
-0.47134187335845407,
-0.4505208065069107,
0.05528437160670123
],
[
1.009904003680378,
1.6947822491814115,
-1.9219003764798888
],
[
-0.5347984745403989,
-0.5423491253092421,
0.36737187220799045
],
[
0.48371787839391933,
-0.15849987449345143,
-0.5960079866758372
],
[
-1.3040984152200088,
0.04751718079129187,
1.972472712915928
],
[
0.07616931990807548,
-0.4321818071836096,
-0.8068364993723599
],
[
-1.864726957801713,
-0.2999782977635157,
0.8597904171303307
],
[
0.0540479079948628,
-0.15663891773576957,
0.038971134800538654
],
[
1.5112908472761044,
0.26105079914160567,
-1.9717884690086522
],
[
-0.11665850174303272,
-0.07540095744318263,
0.3896078195661183
],
[
-0.7676141817097075,
-0.864640683420858,
-0.9115523101909794
],
[
0.020896091363951225,
-0.2982316533173836,
0.33902755917446886
],
[
0.9491951211827385,
2.6077914216053335,
-0.2688433400842354
],
[
-0.09592729505155755,
-1.0091690241438598,
-0.3776347988308423
],
[
-0.8343872086593124,
0.5233838804268376,
1.3577074171639916
],
[
-0.24347935682617125,
-0.20674569456831776,
-0.9298481087178281
],
[
2.3496838740045884,
0.5850180725005426,
-0.360460653635918
],
[
-0.1739769054070852,
-0.15714633933552036,
-0.6673672832121769
],
[
0.32280537982935964,
-0.22356122362796552,
0.5796484496963542
],
[
-0.3955683321755486,
0.011700629318894876,
0.5717744977290169
],
[
0.22729878096915465,
0.9349793434536113,
-0.3262167488439975
],
[
-4.145586327579766,
-0.30667774644499207,
1.2432459736131207
],
[
-1.3110502114109208,
0.15680989231643785,
-0.33954639595065694
],
[
0.4294771477965493,
-0.20689953413920653,
0.5139790566988484
],
[
2.6117782542904764,
0.14449891433015505,
-0.7386761407233817
],
[
-1.039148651679872,
-0.2684355529744128,
0.5279032236096455
],
[
-0.46663371853143903,
-0.030492434269057154,
0.4994493874685144
],
[
0.44624991416305976,
-0.4500381935277983,
-0.023779034309966043
],
[
-1.112774090675212,
-0.9003197439230897,
0.9097062870419477
],
[
-0.22473043702038337,
0.051243581464210985,
0.42528997944521807
],
[
0.31017535106307975,
-0.28528803509628164,
-1.3235394729561583
],
[
0.7120781211091125,
0.47964746049432583,
0.08942285676802475
],
[
-0.3347476380927351,
-0.566223059327968,
0.5186376786398833
],
[
0.42446308528898685,
1.3358701411013683,
-0.6981561311091974
],
[
-0.3025394633486537,
0.26741656003854253,
0.276321600402838
],
[
0.2781627935308503,
-0.26203985411057196,
-0.1905355535403857
],
[
0.7491166189189039,
2.4712053932936398,
0.6695998958013181
],
[
-0.44538191992937726,
-0.6819041280850056,
-0.1229573416783198
],
[
0.46347015272477077,
-2.755365347728618,
0.5510059161988372
],
[
-1.975098627994111,
0.44535499970518333,
-1.306441862505566
],
[
1.0073503538800597,
1.777736652002782,
-0.5113814741157939
],
[
0.31238649386864775,
0.3648917366881557,
0.0348897942505949
],
[
-1.2422739121547266,
-0.357005953210175,
-1.5887951632248125
],
[
0.10287656874698509,
0.056582966976249094,
0.26655134408737313
],
[
0.2288832455545815,
0.5412127098003994,
0.6568546730745812
],
[
1.82537409079347,
-0.2677344570557722,
0.212352317660224
],
[
-0.01805017222976116,
-0.5703248274654003,
0.26742574116018714
],
[
-0.2891715624755213,
0.3096949149948493,
0.3198571785373812
],
[
-4.358680403132766,
-1.0858470636347994,
1.0087455224586082
],
[
2.9053566163773468,
1.2921092962287608,
0.565688165112887
],
[
1.1639585853358096,
-0.6320433149707315,
-1.0496268747889486
],
[
-2.3574668229336444,
-0.9183142198879362,
2.038239530838817
],
[
1.1357967192033043,
0.7408175761213711,
-0.0877220308536805
],
[
1.530355925291555,
1.0744785492823319,
-0.8722661872703771
],
[
-0.46081222889320717,
-0.3615842988412994,
0.05221799398635755
],
[
-0.39285248890883223,
-1.3129069395192146,
-0.21145814879432467
],
[
0.5685893696200628,
-0.051715081313271,
-0.5025697198250672
],
[
0.8336367948246413,
0.4285702004637729,
-0.4073416131739899
],
[
-0.16200248328542893,
0.41499864685649546,
-1.031715635732812
],
[
-0.10572404981473293,
0.9629273825147374,
-0.28060395690362094
],
[
0.4163601794407791,
0.16494771581519213,
-0.44010757507221465
],
[
-1.6773596667532233,
-0.3191530703183077,
2.3213331554107968
],
[
0.5377161854743369,
-0.5171812354622853,
0.05884522909160251
],
[
0.30985357098106436,
0.13399929762938606,
-1.0202014506675403
],
[
0.1820278239022934,
-1.0396579100481793,
-0.1008946301670389
],
[
-3.472902500092979,
1.6032312307295,
-3.0103964032368338
],
[
3.0596303966317597,
0.2104546962810129,
2.271193651444277
],
[
0.5671599283008169,
-0.7737546649840258,
0.3801900241704112
],
[
0.6224351732086455,
0.009959530553234557,
0.6482008917642803
],
[
0.43812699978270825,
-0.030530742458302257,
-1.5662672159255344
],
[
0.25913478558658076,
0.29475953488344636,
0.1957986437682887
],
[
-0.1616464222993001,
-0.10712504979330631,
0.29596250127908885
],
[
-3.151479801537121,
0.023354879551449822,
-0.29434896132769495
],
[
1.2389962816601214,
-1.229050664288561,
1.1100611018828896
],
[
1.5039077152419045,
0.8388188332181321,
-0.5676802725877905
],
[
-0.19725621077612954,
0.23505374842996185,
-0.07486497477266067
],
[
-0.12183415090308501,
-1.0976996331698385,
1.6096998125696684
],
[
0.0396163031574834,
-0.09865525010619337,
-0.9640193182919846
],
[
0.2866321850471729,
-1.1178482005483144,
0.50066204383872
],
[
-0.6737212887903511,
-0.8371021485080128,
-0.4969557170052711
],
[
-0.8206852472056517,
1.0215135020674773,
1.0308230043102231
],
[
0.4209213846198468,
1.047711707508029,
0.08808647838898205
],
[
0.4010737670073846,
0.37875559500410694,
-1.1872774696658264
],
[
0.1284258207267961,
0.3343376468606446,
-0.5238300165429843
],
[
0.062312125660561636,
0.035386856475686214,
-0.006944400136190569
],
[
-0.010971116549829012,
0.11134107037723907,
0.3267359665795898
],
[
1.2485137224303111,
-2.0703509473364727,
0.11736149157414064
],
[
0.3080619379504182,
-0.02597547480366511,
0.8534515791787263
],
[
0.1221988569465538,
1.8715049494278102,
-0.501895451611908
],
[
-0.808958894963548,
0.1896133406200497,
-0.14135781152264984
],
[
0.2204971671388497,
1.317352158886492,
0.4928268218371112
],
[
0.026561129138235953,
-0.10290120049361434,
0.6628481604415959
],
[
-2.1003894249370396,
-2.374340834704136,
0.6775055871293143
],
[
0.26927997670552095,
0.3205726447889813,
0.016597816202344007
],
[
0.2487856723407739,
0.32281618002847273,
-0.32654482564073883
],
[
1.6967595291720703,
1.379887864179184,
0.8955048959726117
],
[
-2.2466217426528874,
-0.5064208193955816,
-0.9166678303513336
],
[
0.5002950819713499,
0.015160235957538083,
0.03888078483552195
],
[
-0.12677031265473682,
0.5569583116518164,
1.3237591042161765
],
[
1.3511071757536828,
0.023980937351989643,
-0.5038980844509257
],
[
-0.7009914867833329,
-0.9201940858377662,
-0.397953412881723
],
[
-0.0999163890028787,
-0.03480457363184379,
-0.2191828707995658
],
[
1.0020118962762852,
-0.1775568979386388,
0.15742516352355765
],
[
0.09390705100350485,
-0.0026230551615118924,
-0.027711419732812416
],
[
-0.17152914871548086,
-0.33651373051645883,
0.5240891233607083
],
[
-0.191927971047807,
0.15186739575411956,
-0.2071367167432107
],
[
0.6621286832316958,
0.2509998492158837,
0.833950419654265
],
[
-0.2663138512735682,
0.17517027434687682,
0.6206261221698051
],
[
-0.38926593843324675,
0.1822358495061725,
-2.3594200943184145
],
[
-0.4156175643893425,
-0.13613460774438138,
-0.022879907529533092
],
[
-0.362902505456755,
0.20600807552735523,
0.4231714805245087
],
[
-1.1742963840873077,
-2.9256155476952608,
-2.6201463949605404
],
[
0.3123925239117908,
1.119345262161831,
1.6079670731417948
],
[
0.826772534941431,
-0.44852220639530177,
0.02276943746568997
],
[
-0.2577777075061893,
-1.3055340688986843,
-0.638726787847473
],
[
2.3151641736518953,
1.1480409531019464,
-0.8462521321636066
],
[
-0.17370515890055285,
0.32602915082760686,
0.31345806736573295
],
[
-0.9192532548871123,
0.682829274392755,
-0.789815546117337
],
[
-0.18872109015686508,
0.04031083841095354,
-0.3865259151289091
],
[
0.9351168480294697,
0.4740746720398022,
1.0330929944592073
],
[
0.058155888491724414,
-0.27427637086013773,
-0.06709318251187459
],
[
-0.7916185861610046,
0.16877436051308642,
-0.22469919290695017
],
[
0.06750285809188723,
-0.7503601330008612,
-0.8551368891607595
],
[
-0.5622483329884678,
-0.16098483459202825,
-1.5202022741527
],
[
-0.047259437264007664,
0.15594629000045973,
0.6070738832043278
],
[
0.8571512691551241,
0.04287694830493224,
0.9639909368163612
],
[
-0.25841315595604614,
0.056938900068863624,
0.20341064804920111
],
[
1.0998278275073885,
-1.0985968905280517,
-0.13660347625241284
],
[
-1.1174145816697387,
0.7459374364977962,
-0.03120949782901687
],
[
0.5375401550181453,
-0.37626364430046044,
-0.532328311993542
],
[
-1.058243828209404,
-0.0232901980868699,
-0.3285246961553472
],
[
1.0105278845700358,
-0.2958514842663866,
0.5449494725691165
],
[
-0.5247339488541892,
0.7320387067906547,
1.0213196209420534
],
[
0.12860791115865536,
-0.09595981537899527,
-0.35843419722843595
]
] |
[] | null | null | null | null | null | null | 4.867637
| 1.345273
| null |
CO_3519183072429380470838245
|
3519183072429380470838245124748318329544292272762181074132316293551185842767405291121332799200322869477418564585978907918145680967057606803530598214856540
|
6932772351291391622570407937956033294059481047655960415399942479751048536662152920860368937294619045047981473798684563141228447495349693636857124068254757
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.344454258,
-12.5260675405,
-15.1718210653
],
[
14.5821258606,
-11.8536192413,
-15.9557272027
],
[
12.4154326484,
-12.2229111365,
-15.3827824941
],
[
13.5225806785,
-13.4642314518,
-15.6132036097
],
[
13.3192912707,
-12.6681174287,
-13.7009948277
],
[
13.1923368647,
-11.66040375,
-13.3217192284
],
[
12.2476632676,
-13.6349571862,
-13.1063576534
],
[
11.3023300599,
-13.428465935,
-13.68902131
],
[
12.3705792389,
-14.7382448718,
-13.3184419399
],
[
12.0207750469,
-13.5545136832,
-11.6456046585
],
[
12.7776102926,
-12.6937739491,
-10.8140737534
],
[
13.5103806343,
-12.0524592859,
-11.2642214131
],
[
12.4364472317,
-12.4983954997,
-9.4872697274
],
[
13.0478737054,
-11.9299776574,
-8.8040851366
],
[
11.4996666382,
-13.4313625229,
-8.8967583857
],
[
11.1539589475,
-13.4691086348,
-7.5843886756
],
[
11.6743314874,
-12.7885106747,
-7.1083571016
],
[
11.0759334957,
-14.3804048309,
-11.0352457452
],
[
10.5291106523,
-15.0844861315,
-11.6577001626
],
[
10.7931144919,
-14.3637986662,
-9.6864423257
],
[
10.1189979679,
-15.1042430747,
-9.2373270782
],
[
14.6887091199,
-13.1321401559,
-13.3158359869
],
[
15.4027007409,
-12.3849742875,
-12.7064281372
],
[
14.9871965231,
-14.3966744644,
-13.7727274219
],
[
14.2864027403,
-14.8487129838,
-14.3785822147
],
[
16.2685946535,
-15.0070261275,
-13.6391151239
],
[
16.7486241794,
-14.4821047071,
-12.8144711213
],
[
16.1385220394,
-16.5715215355,
-13.2671446872
],
[
15.7787708165,
-16.9908440783,
-14.2211002406
],
[
17.17945763,
-16.8916170502,
-12.9880301357
],
[
15.0836262458,
-16.8709658837,
-12.2186167004
],
[
13.959162105,
-17.5911724722,
-12.6078508571
],
[
13.9188581847,
-17.7974083184,
-13.6737986325
],
[
13.0429335154,
-18.0701870443,
-11.652882524
],
[
12.1671689276,
-18.5512712418,
-12.0360020721
],
[
13.1246576766,
-17.5732103396,
-10.3547748169
],
[
12.0627832147,
-17.9364792639,
-9.6187652624
],
[
12.0773354266,
-17.4738713054,
-8.7464491456
],
[
15.2376676605,
-16.483370767,
-10.8817472712
],
[
16.0841472896,
-15.8707347741,
-10.5793925437
],
[
14.1943596115,
-16.7886675256,
-9.9216332571
],
[
14.2629070793,
-16.3669497514,
-8.932267811
],
[
17.2164037005,
-14.9217909123,
-14.8518591759
],
[
17.5293183238,
-15.9224664793,
-15.5165115632
],
[
17.5260530414,
-13.7098397242,
-15.2466172673
],
[
17.4177108505,
-12.8853957422,
-14.6257791993
],
[
18.2204782606,
-13.4260771284,
-16.5376863482
],
[
17.9758481936,
-14.290547587,
-17.1242057023
],
[
17.7621161964,
-12.0096839395,
-17.0454249634
],
[
18.4756390182,
-11.3096426306,
-16.5497403133
],
[
17.8941498313,
-11.853249027,
-18.1383679736
],
[
16.4461982372,
-11.4077671834,
-16.7122243128
],
[
16.194530451,
-10.2252067477,
-16.6989330643
],
[
15.58754141,
-12.3150388096,
-16.3602979518
],
[
19.7469087611,
-13.4138838682,
-16.2503091576
],
[
20.1298852468,
-13.216129977,
-15.105018452
],
[
20.5189977862,
-13.6106164337,
-17.3209231864
],
[
20.2448586814,
-13.5704416581,
-18.8124059422
],
[
19.7581089757,
-14.4896416489,
-19.1612709301
],
[
19.6623427907,
-12.6585218887,
-19.0585342179
],
[
22.0341233765,
-13.7212772056,
-17.0900483108
],
[
22.2121592593,
-14.509282672,
-16.3566137888
],
[
22.5185938701,
-14.2425889205,
-18.4004599021
],
[
22.2645100913,
-15.3286527493,
-18.4380699488
],
[
23.5697711633,
-13.9912587382,
-18.6440562628
],
[
21.6257395276,
-13.5585283374,
-19.4143144015
],
[
21.7030660508,
-14.0447973932,
-20.4022136676
],
[
21.8759065208,
-12.4853560602,
-19.5168409419
],
[
22.7167043057,
-12.5090646184,
-16.5097543348
],
[
23.8757517425,
-12.4992373248,
-16.1046041933
],
[
21.9228192322,
-11.3716137377,
-16.4289659771
],
[
21.2457986597,
-11.3985296653,
-17.1325462229
],
[
22.3159663153,
-10.1038196689,
-15.9764321364
],
[
23.2599458345,
-9.8513893955,
-16.4645829113
],
[
21.2183558356,
-9.0850401257,
-16.3873322068
],
[
20.2494715518,
-9.5907156019,
-16.239835954
],
[
21.2121423554,
-8.2149503569,
-15.7617909174
],
[
21.1956173787,
-8.5752520098,
-17.892811457
],
[
20.3789248418,
-7.8525510813,
-18.0744064183
],
[
22.1459574197,
-8.0400529929,
-18.0582815685
],
[
21.3253275173,
-9.6639178523,
-19.0306243891
],
[
20.2480442161,
-10.4454444687,
-19.1663802134
],
[
22.3676442857,
-9.6131344144,
-19.6572166847
],
[
22.6287009411,
-9.9565659871,
-14.4802793158
],
[
23.5660481393,
-9.3535743725,
-14.0338866927
],
[
21.5908381433,
-10.413078666,
-13.5569226529
],
[
20.9978673881,
-11.1308294235,
-13.9430397029
],
[
21.7647868973,
-10.3094243136,
-12.0807743559
],
[
22.2172723277,
-9.3621469639,
-11.7916974605
],
[
20.3905368906,
-10.2467701011,
-11.3680211454
],
[
20.6033173162,
-10.234322848,
-10.2554048006
],
[
19.6462163172,
-11.4699444837,
-11.6109042575
],
[
19.0339576231,
-11.6227223766,
-10.8600797689
],
[
19.7218101881,
-8.8711708704,
-11.8399477964
],
[
19.0665114424,
-8.8849213521,
-12.7242366638
],
[
19.0346279606,
-8.656384197,
-10.9600771526
],
[
20.3627506575,
-7.961961395,
-11.8869187316
],
[
22.6687320966,
-11.4718666432,
-11.510944657
],
[
23.7040791998,
-11.2138907932,
-11.0045091281
],
[
22.1438776885,
-12.697455351,
-11.7821076826
],
[
21.4041030732,
-12.790410191,
-12.497288247
],
[
22.9520534956,
-13.8390043533,
-11.3761481137
],
[
23.933590701,
-13.5022695674,
-11.0721691547
],
[
23.1311438071,
-14.4851646179,
-12.2553850814
],
[
22.3549128874,
-14.6729869734,
-10.3049254895
],
[
22.9047355342,
-15.588060118,
-9.7554313447
],
[
20.9704132308,
-14.4510137015,
-10.1458618128
],
[
20.6552431054,
-13.5458562164,
-10.4637972234
],
[
20.1924936158,
-15.1101810575,
-9.1635130936
],
[
20.5809609798,
-15.0160917478,
-8.1046922725
],
[
18.7690945964,
-14.6119763693,
-9.1115324074
],
[
18.4158805522,
-14.6109977757,
-10.1329231707
],
[
18.8275487627,
-13.2586685431,
-8.7661238656
],
[
17.8871861221,
-13.1528633542,
-8.5290178016
],
[
17.8840585018,
-15.5047685825,
-8.1203689631
],
[
18.3464208592,
-15.7856252571,
-7.1540221462
],
[
16.9287923951,
-14.9971943252,
-7.9186134186
],
[
17.6565332092,
-16.425996876,
-8.6773822414
],
[
20.0437011725,
-16.5767466976,
-9.5481202262
],
[
19.3458921101,
-16.920395927,
-10.5024001639
],
[
20.7535734834,
-17.4593979162,
-8.6884988277
],
[
21.6474771097,
-17.0495559537,
-8.3724863908
],
[
20.8989754665,
-18.8728098041,
-8.9768240377
],
[
21.5894907588,
-19.2751256307,
-8.2438109875
],
[
19.5803623771,
-19.5356440315,
-8.9296588378
],
[
19.0291530851,
-19.470617083,
-9.8724115727
],
[
19.7348412289,
-20.6261708806,
-8.8037041725
],
[
18.6460066464,
-19.1890293893,
-7.7951649934
],
[
17.3216153114,
-18.99819426,
-7.8462869911
],
[
16.6163734102,
-19.1097392676,
-8.6766759429
],
[
16.7608007312,
-18.6601601207,
-6.6274794686
],
[
15.7524288035,
-18.6784144364,
-6.3770225172
],
[
17.8107223453,
-18.53351675,
-5.7003841499
],
[
18.9917722072,
-18.8324094464,
-6.4057474896
],
[
20.15368002,
-18.7483637093,
-5.6460636318
],
[
21.1141185359,
-18.9239979414,
-6.118642487
],
[
20.1431254382,
-18.4979912136,
-4.2752119232
],
[
21.0940992274,
-18.5177290388,
-3.7341426042
],
[
17.7529645523,
-18.3821397783,
-4.3139333041
],
[
16.7562373508,
-18.3007743129,
-3.9163027234
],
[
18.9424681376,
-18.3631311993,
-3.529745431
],
[
19.0057920614,
-18.1733897736,
-2.4632095896
],
[
21.559170188,
-19.1893487402,
-10.2783339024
],
[
21.0375830743,
-20.083451717,
-10.874022926
],
[
24.7808612523,
-19.5867622072,
-11.0904519919
],
[
24.8706568709,
-20.8217518632,
-11.1428621364
],
[
25.4385164774,
-18.6830134849,
-10.4584382891
],
[
22.6267245496,
-18.5405065582,
-10.67077706
],
[
23.2034242991,
-18.0037587575,
-10.0315899227
],
[
23.5268031954,
-19.0202224822,
-11.7577259183
],
[
23.0055529961,
-19.8287717065,
-12.2565670107
],
[
23.9142271241,
-17.8021899326,
-12.6525937484
],
[
24.1113309071,
-16.9887323021,
-11.927088407
],
[
24.9339860639,
-18.0243368658,
-13.0482448871
],
[
22.95663398,
-17.2782795081,
-13.6865042297
],
[
21.6924940431,
-16.7640672688,
-13.3851119805
],
[
21.3556800071,
-16.6871067809,
-12.3698040754
],
[
20.7427731322,
-16.4943706448,
-14.4210335206
],
[
19.7614125291,
-16.1171763518,
-14.1797153577
],
[
21.0519463602,
-16.730719767,
-15.7480362928
],
[
20.1675624972,
-16.6589725828,
-16.7758919496
],
[
19.3148695783,
-16.3204663,
-16.3851798221
],
[
23.2606838611,
-17.4417530992,
-15.0625956246
],
[
24.1679733766,
-17.8431833354,
-15.4574190317
],
[
22.3306741306,
-17.2332320538,
-16.0736919322
],
[
22.5544441374,
-17.4418792159,
-17.1048316264
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_55631",
"chig_aimd_train_dir34_file3456_ix5_686605"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880061574710315182849593
|
4880061574710315182849593995900429438796807186463785792100431701393965219045656439635232654511817583737505656110960561953098895322324725973101712996536483
| 2025-04-16T17:31:19
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.197407
|
[
[
1.0349548247023808,
0.4056526650296453,
1.241936036537878
],
[
0.5383021309707383,
0.21233593640583734,
0.026071335074351748
],
[
-0.8362701440534861,
0.06137759142463379,
0.1465951733850668
],
[
-0.6515724097040855,
-0.5077281060818256,
-0.6132548978381293
],
[
-1.0599841786619486,
-1.1860386087308792,
-0.11280030000076598
],
[
-1.029939888709327,
0.3976913019269819,
-0.8836266633794129
],
[
0.8383041733896988,
-1.0251037886663639,
-0.21179726797151474
],
[
0.08575561909059981,
0.5981533405134142,
0.4305159859962471
],
[
0.20126032541253613,
0.7707192158250374,
0.3371706868458293
],
[
1.4853271658871423,
2.001631160686774,
-0.5148692581446653
],
[
-0.9676235425627927,
-1.197165254678669,
-0.6535101325028806
],
[
0.6492703863114732,
0.2105540613782195,
-0.1748838200861983
],
[
-1.988954986852074,
-0.7019012858693645,
2.776431028613689
],
[
0.17134075612661837,
1.0042321467327555,
-0.8835826680104887
],
[
0.07049762622876919,
-0.10875576012928158,
-0.8965712911429364
],
[
0.9392367471134101,
0.7559043821537225,
-1.2661686628837612
],
[
-0.20502937449077124,
-0.1966401803713397,
0.22820331193085203
],
[
-0.40787069775815477,
0.5674342163508038,
0.5670175175120583
],
[
0.08738114837867605,
-0.705860596958682,
-0.594054946587849
],
[
1.0960025216096865,
-1.1881324405301577,
0.7489581615758067
],
[
-1.1402462107581874,
0.4925082690254783,
0.45585428714818144
],
[
0.4287696680867473,
0.9201548551825349,
0.07824146151155384
],
[
-0.24628214047123545,
-0.3845587060722179,
-0.6551801823396313
],
[
1.1842022891621038,
-0.6502588453510856,
1.0196495819898572
],
[
0.042413919360341605,
-0.021568680634592715,
-0.7237320175936491
],
[
1.1168948061007329,
0.2660124579619624,
-1.299963318576974
],
[
-0.6344611309742932,
0.06717898817542522,
0.3855177223921519
],
[
1.6317734222410523,
-1.6919339599354988,
0.00549445231643657
],
[
-1.3798622011210244,
0.5830284113292427,
-0.16193194048829934
],
[
0.10813831473241846,
0.5573716852591898,
0.16285983514603727
],
[
1.7864398219787174,
0.015638225722164913,
0.12868703642693702
],
[
-2.252369195552024,
1.9925909368778483,
-0.6869081114951845
],
[
1.1183988828095666,
0.43664084721384877,
-0.20629998294979304
],
[
1.6952265430867244,
-3.3554030685608036,
0.8262428680336054
],
[
0.17464668374155035,
0.39868548079993654,
-0.27378490873829026
],
[
-1.6216924554354066,
0.1582019179799004,
0.47446704934171924
],
[
-0.770191456435372,
0.1827024104886691,
-0.4754818653298347
],
[
1.0661934305510279,
0.4427023630459244,
0.5706675956894562
],
[
-1.9417604351380415,
2.7871210542670246,
-0.872647579335756
],
[
0.16155359337701655,
-0.0391138993373155,
0.11233092536095447
],
[
-0.5017927857735767,
-2.1012583198676,
0.5885436422600474
],
[
0.34772363786320604,
0.047358821409184466,
-0.32801527723986224
],
[
-0.46660680647066094,
1.1235761428836715,
-0.4885378094313067
],
[
0.4402754040166585,
0.5990096474567992,
1.6036523976778307
],
[
0.4093232714766601,
-2.400331210462788,
-1.8045250914541726
],
[
-0.4763350320792726,
-0.40034141336961776,
0.40035808306469634
],
[
-1.137821322515398,
1.0004140055929938,
-1.3610014969414486
],
[
0.9845584561363453,
-0.18528001991438167,
0.29354706899294286
],
[
-2.459591652651459,
-0.032142404824060465,
-0.3337807821724875
],
[
0.5801430411275945,
0.12099021969806388,
0.15600424753155304
],
[
0.4078326807307401,
-0.16641759053293176,
0.3861716528153965
],
[
2.16168219030802,
-1.609473329482649,
1.3158889972176844
],
[
0.12810415765374067,
0.03612983615969553,
-0.4411910589929626
],
[
-1.4440850041838118,
1.4737735161487193,
-0.8358720958987217
],
[
-0.34675681731776026,
-0.2622265351032535,
-0.05804940217479526
],
[
1.087542809183373,
-1.1063882641022207,
1.8362244296064298
],
[
-1.0312560599131078,
0.9672256359072358,
-0.45389983206811985
],
[
1.8319974455550678,
-0.037016532778992556,
-0.6947389579059207
],
[
-0.2053458075354328,
0.06566448134232841,
-0.11561577775741057
],
[
-0.6978334965896609,
0.5162503557155005,
0.3631422214407981
],
[
-0.24112417871209904,
0.4643249548785086,
0.7557466812871567
],
[
-0.2328150949131232,
0.07339962802955548,
0.06443098377156663
],
[
0.1809140999682565,
0.9131687726452322,
-0.01264778147452223
],
[
-0.4254175192115144,
-0.6839935706877182,
-0.2469784880030148
],
[
0.22350085516807047,
0.3510108086697515,
0.060945237875508415
],
[
-0.22204868145693968,
-1.7893334345091922,
0.8409473894671161
],
[
-0.37253192924385076,
-0.05965591886745627,
-0.537676274534455
],
[
0.33936949745125106,
0.794908200550015,
0.5637328882489675
],
[
-0.4662948687469706,
-2.0413038893743174,
-1.713560192651533
],
[
0.06845359942933121,
1.6575108491186374,
1.066766488735008
],
[
1.8524375067429142,
0.22506101998577757,
-1.7566322166617354
],
[
-1.110937830971486,
0.2918738354240273,
0.044883638361606186
],
[
0.27775667992126823,
0.870261380241616,
-0.6724069026534932
],
[
-0.47383102673161726,
-0.24807996137106356,
0.22642948331008161
],
[
-1.234903953152501,
-1.6716594555413635,
-0.16243185174550742
],
[
0.09415988559675027,
-0.01182312681536077,
0.5370287741617279
],
[
0.7952952280934394,
1.1631877466347886,
0.49185861623211685
],
[
-0.10856477429533096,
0.8378619475497238,
0.83453618283438
],
[
0.6112035103587717,
-0.24858225362454875,
-0.7558572003314948
],
[
0.3725381198341713,
0.33367717754133835,
-0.20598933504580025
],
[
-1.63709372712921,
-1.1798283962798735,
3.464510035164947
],
[
0.82350054264601,
-0.4869219837234868,
-2.5362852053535714
],
[
0.41764854605032037,
1.4118026947396456,
-1.4728552461582183
],
[
-0.7789809463700536,
-0.8978307891930444,
0.2555938332305563
],
[
0.0440696723348751,
-0.45648429332083346,
-0.3880974298157269
],
[
0.28549956280554206,
0.6289222397433403,
0.5969108223681853
],
[
0.46318946999906796,
0.34746845492734674,
0.41214459151788413
],
[
1.8040323993776768,
-3.7486914702680534,
0.272508882492311
],
[
-0.24477153030861734,
0.5470473615860513,
0.3272730077730281
],
[
-0.9434467920769718,
-0.9174607075538957,
-0.07401170189881738
],
[
0.38467832460404244,
0.3346367244832998,
1.01761826834997
],
[
1.1688366807108241,
1.5629309530574624,
-1.0805643131804936
],
[
-0.059534175126383246,
-0.46125979360712016,
0.3746850138361972
],
[
0.4768320915832253,
1.183282081720918,
-1.251659187222996
],
[
-1.477582979577478,
-0.163559034431072,
0.3417787010511361
],
[
0.729017723204477,
0.5551975336117833,
0.9227842669238221
],
[
-0.33986657600317405,
-0.8840601543644742,
0.7096098606381388
],
[
-0.05015683217714002,
-0.2983681891678994,
-1.197604147123856
],
[
-0.05914722105370093,
1.0717364198167159,
1.5197808731864493
],
[
-1.771612792164186,
2.49368374512075,
-1.1538945276854398
],
[
0.48129905012679747,
-0.6373417500679416,
-0.3758526925064432
],
[
0.1048218209362932,
-1.141703445787119,
-0.4085501987208464
],
[
-0.23787143030887445,
-0.23247354848029975,
0.30260084951438615
],
[
-0.5061531954140319,
0.14057211812599807,
0.4500746731119025
],
[
1.6259111862733873,
0.5024165442119973,
-0.06699583377837241
],
[
-1.2927240368138533,
1.631672576844446,
0.9225677840211668
],
[
0.2245235896695191,
-1.8563411433364256,
-0.7871163453343131
],
[
0.584727566464485,
-0.8359537599893194,
-0.000315888816941072
],
[
-0.055055817733205364,
-0.23670257610675213,
-0.29390102381779337
],
[
-1.2627575550984294,
0.8723648856886261,
-0.2828149963059221
],
[
0.8572488845602092,
0.4045495480938807,
1.9933148141688686
],
[
-0.3462471589420783,
-0.12761632825192745,
-0.17889204092075597
],
[
0.6682063082042978,
-2.0807113124904006,
-0.9551327000360275
],
[
-0.5686459475338848,
1.4327176381518345,
0.6865314542109737
],
[
-1.4759525195862542,
1.170424519508118,
-0.64601323510599
],
[
0.9332556436481751,
-1.1663471545416724,
-0.012356938017277986
],
[
0.49600621106475273,
0.6384638959259531,
-0.13823990914286904
],
[
-0.20737683001348972,
-0.13500078548062686,
-0.08795598890844081
],
[
2.151721723683106,
-2.456738457192646,
1.2303830371515811
],
[
-1.4913543681614412,
1.524892181024247,
-0.8616843214342108
],
[
1.3964105987252098,
0.6582125457274446,
-0.19103610426516535
],
[
-0.8394923014165421,
0.6037452395243426,
-0.059953823679373824
],
[
0.6399930179944835,
0.9938734033774347,
-1.7932402221812056
],
[
-0.9742569492103882,
-0.2574933376376803,
-0.44720484333281285
],
[
0.42120953414987455,
-0.5863906202538889,
1.8218920919052672
],
[
0.5855841999445023,
0.959998612873519,
-0.9044788110760734
],
[
-0.9143633497705634,
-0.6649572877609585,
-0.11034597992285257
],
[
-0.06385428742527502,
-0.11726574287013669,
-2.817020212292286
],
[
0.9545565397540405,
0.0528120348701011,
-1.512280002927199
],
[
-0.5082282214244289,
0.035348659853123805,
0.834354378122074
],
[
-0.21794101116987877,
-0.5977671075424614,
4.295186334593405
],
[
0.7577536325731365,
0.054040925553208954,
-1.3198088926143456
],
[
-1.1519815590845108,
1.06730373673498,
-1.4579597198427867
],
[
1.5369769126625688,
-1.2987617263563258,
0.8448723625084094
],
[
-0.42852950039369625,
0.8132070140984352,
-0.22496749989428905
],
[
0.036230684277440445,
-0.08234417660521974,
-0.659517475907659
],
[
-1.5456128841207166,
-0.3331484657531621,
1.0971592694661667
],
[
0.9854738172296804,
-0.022717719505412057,
0.0432514504473698
],
[
-1.5993575974102188,
0.4501173977090994,
0.3584509022983163
],
[
-0.21711979330877215,
-0.034056712225181696,
0.10088666267321095
],
[
1.2436867708553294,
-0.5095190288952965,
-0.25015267441364847
],
[
-0.12914459316179816,
0.09346775038752747,
0.44051091856269936
],
[
1.271773057363152,
-0.3551776337888907,
2.19271391615214
],
[
-1.3256285835799613,
0.5062527237795545,
-1.0638618882468562
],
[
-1.8528052223656768,
-1.2964420917546786,
-0.5346588501975692
],
[
0.4151274220197172,
0.7445368664591221,
-0.09960607852007261
],
[
1.151494684802347,
1.1869463288670186,
-0.48242008031798195
],
[
-0.7816761062622529,
-0.2663898254633483,
-1.1636908334607459
],
[
-0.4948352153265503,
0.4354748583706749,
-0.3713411834816719
],
[
0.4510770562177436,
0.44664267242438105,
2.265587839251675
],
[
-0.05166539060125191,
-0.5482891178124714,
0.5374776531855859
],
[
0.12065426792620704,
-0.4265218824287589,
-0.4763682517393311
],
[
0.6881638162780807,
0.09349060795178793,
0.08798280845050642
],
[
0.10486150874280975,
-0.239240943992679,
-0.41681963825152335
],
[
-0.3160044707739528,
1.5687676892352838,
0.9553278328852082
],
[
-1.0594434911427832,
-1.1063087932493367,
0.6564944596309451
],
[
1.0706310007976938,
-0.37645261104956806,
-0.5657270529046545
],
[
0.5558031175654784,
-0.16243312795951198,
-0.3777290046492587
],
[
0.006093935477384995,
0.1284594295096748,
-0.13722102777368145
],
[
0.4792494803680264,
-0.005544431469147526,
-1.4528837459897417
],
[
-0.9538795476811404,
-0.6095466988613218,
1.4886437059426239
],
[
0.9825953968160228,
-0.41369589630830167,
-0.517917093926572
],
[
-0.5039021743222452,
-1.2328453083964908,
-0.6205976073583902
],
[
0.19354305660592708,
0.8667769976359977,
-0.3002810543655614
],
[
-0.11294112164458067,
0.731117895256699,
0.03191457749457145
],
[
-0.10047353668945042,
-0.17851702720426119,
0.7009672876977414
]
] |
[] | null | null | null | null | null | null | 4.342056
| 1.441592
| null |
CO_1254985122260317001777553
|
12549851222603170017775539182719722597415816079653372957677981010266336391463268622693929708882549361299493350460637000321171693623937151308069764553206690
|
2003101885932108226565380807079086093185604842874102472063851543422613576085597524998882736182503511593369313281713277086098393354018034153876494132370180
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.8478966111,
-14.3669815943,
-11.5862023153
],
[
14.5430669212,
-13.6395483749,
-11.3687791281
],
[
13.3491885138,
-14.5430436886,
-10.7223969847
],
[
13.3388244197,
-13.8844106871,
-12.329336893
],
[
14.5445312542,
-15.6111201356,
-12.0534739342
],
[
15.3012742674,
-15.9312444396,
-11.2688547592
],
[
13.4752926884,
-16.7391224418,
-12.4083435916
],
[
12.8011187578,
-16.4320649616,
-13.2227579533
],
[
14.0317291217,
-17.5696820962,
-12.9106636905
],
[
12.7158620995,
-17.4494605707,
-11.2857869852
],
[
13.4213828732,
-18.339035529,
-10.4757484281
],
[
14.4221276508,
-18.6549045273,
-10.6972028922
],
[
12.6992909309,
-19.1085771454,
-9.5961474538
],
[
13.0942935056,
-19.9488958114,
-8.9579472275
],
[
11.3119829434,
-18.8037233837,
-9.327575628
],
[
10.5313041548,
-19.4599135961,
-8.3662796164
],
[
11.1599108052,
-20.0201185989,
-7.887259343
],
[
11.3873182454,
-17.1438535193,
-11.0753727399
],
[
10.9308443547,
-16.2337114046,
-11.4895567737
],
[
10.6561052763,
-17.855153934,
-10.1391812707
],
[
9.6018483728,
-17.8055096824,
-10.1040118711
],
[
15.1197800997,
-15.1085823267,
-13.3628650382
],
[
14.4079859093,
-14.4213612431,
-14.0831321125
],
[
16.4126618776,
-15.3683372126,
-13.4804920076
],
[
16.8342855637,
-15.8067045433,
-12.6555172361
],
[
17.1380912247,
-15.4247280206,
-14.7235427125
],
[
18.1962812454,
-15.7281292385,
-14.5426390388
],
[
16.4968972558,
-16.5139691202,
-15.6010305392
],
[
15.4410847387,
-16.4512778305,
-15.575908476
],
[
16.8187425378,
-16.4912477674,
-16.6473213869
],
[
16.7857122458,
-17.9518691545,
-15.0796568
],
[
15.727142545,
-18.7433307179,
-14.6705855989
],
[
14.6518411415,
-18.4162617917,
-14.6783679264
],
[
15.8407295535,
-20.0357089447,
-14.3482868701
],
[
15.0146356419,
-20.6772025078,
-14.0153115359
],
[
17.118950456,
-20.6655384392,
-14.3816324002
],
[
17.0276670423,
-21.9967690874,
-14.121686722
],
[
17.8385357002,
-22.4252544096,
-13.8267891604
],
[
18.1014983019,
-18.5834678414,
-15.0093862716
],
[
18.9611028653,
-17.9804838624,
-15.2930662738
],
[
18.25585813,
-19.8901764404,
-14.674596525
],
[
19.2060476927,
-20.3858104229,
-14.5572856105
],
[
17.3124748996,
-14.0499209297,
-15.4258936819
],
[
17.2718766283,
-14.0385719499,
-16.6676599338
],
[
17.5455553434,
-12.9215505385,
-14.6173800366
],
[
17.4626742777,
-12.8885203979,
-13.609558885
],
[
17.8883176077,
-11.6510902259,
-15.1951115598
],
[
17.0222191725,
-11.3404811369,
-15.8568224737
],
[
17.9311641563,
-10.6344605586,
-14.0425504589
],
[
18.5966368328,
-10.9594747236,
-13.264024125
],
[
18.056975455,
-9.62178998,
-14.4520211489
],
[
16.38295453,
-10.6712427057,
-13.3878677563
],
[
16.2055832554,
-11.6358728657,
-12.5632695706
],
[
15.6483609982,
-9.775840951,
-13.7195799072
],
[
19.2075415201,
-11.7303519927,
-16.0249843404
],
[
20.156816906,
-12.3918079668,
-15.6174717792
],
[
19.416811893,
-11.0882444758,
-17.1870144079
],
[
18.4182122128,
-10.2563192728,
-17.9287879078
],
[
17.6462235622,
-10.9124266633,
-18.3263983196
],
[
18.0322467127,
-9.5239717231,
-17.250696416
],
[
20.7536925185,
-11.1419929477,
-17.8023068414
],
[
21.1304277313,
-12.1683511279,
-17.852260518
],
[
20.5072628458,
-10.5541197881,
-19.189894495
],
[
20.2885219724,
-11.3290208403,
-19.9018110963
],
[
21.4106890782,
-10.0921169951,
-19.5767241409
],
[
19.3131349567,
-9.5680710882,
-19.0533738544
],
[
18.7724041318,
-9.4454540769,
-19.9743970946
],
[
19.6418267876,
-8.5967973015,
-18.7592018475
],
[
21.8989328265,
-10.4197371615,
-16.9713798564
],
[
22.9915332759,
-10.8306555754,
-17.3734978361
],
[
21.5715366777,
-9.5962263752,
-15.9367076301
],
[
20.6130427884,
-9.4774553492,
-15.7160498304
],
[
22.5551953953,
-8.7310282426,
-15.2820011996
],
[
23.5116634547,
-8.8358359464,
-15.8411972768
],
[
22.2106663771,
-7.2003660804,
-15.2955743708
],
[
21.2286387098,
-7.0568338099,
-14.8355014221
],
[
22.9404279939,
-6.822240965,
-14.6278977548
],
[
22.0757372783,
-6.5699132713,
-16.6613811689
],
[
22.8815809239,
-6.8520980806,
-17.3076799443
],
[
21.1216951893,
-6.942086393,
-17.0849657502
],
[
22.0340211384,
-4.9521385456,
-16.5569068046
],
[
21.8133359907,
-4.5213666143,
-15.3539218534
],
[
22.0647568807,
-4.4146093016,
-17.6497463404
],
[
22.7543165756,
-9.2643730756,
-13.8812946698
],
[
23.231036608,
-8.6415813272,
-12.9403152738
],
[
22.2285182389,
-10.5693515016,
-13.771698569
],
[
21.808623282,
-11.0788967258,
-14.5578221804
],
[
22.324799705,
-11.2261896885,
-12.5269203849
],
[
22.9956529055,
-10.655928998,
-11.891245322
],
[
21.0504509195,
-11.5825676084,
-11.7635674556
],
[
21.36639793,
-12.0378993172,
-10.8434115955
],
[
20.1963924134,
-12.7145595142,
-12.211852579
],
[
20.0210299647,
-12.5129728644,
-13.1642322197
],
[
20.254323539,
-10.3361879583,
-11.5738962855
],
[
19.3492857034,
-10.5382670248,
-11.0728415074
],
[
20.8050595445,
-9.6264536549,
-11.0002713633
],
[
20.1333780833,
-9.7607940378,
-12.5338395413
],
[
23.1405670165,
-12.6806810999,
-12.6811574469
],
[
23.1630808623,
-13.3035970446,
-13.7441419282
],
[
23.8023729174,
-13.1756719752,
-11.5170875257
],
[
23.7712756267,
-12.5130050972,
-10.7317032766
],
[
24.6468368437,
-14.3229564519,
-11.5197873229
],
[
25.6525655461,
-14.0610398872,
-11.1513913683
],
[
24.8156142895,
-14.6697662697,
-12.5597939016
],
[
24.0590279815,
-15.4918488875,
-10.6575413534
],
[
24.4832778855,
-16.6434182166,
-10.8138907943
],
[
23.3148281065,
-14.961639574,
-9.5574939186
],
[
22.7024370025,
-14.1474924199,
-9.7480369757
],
[
22.781454399,
-15.9692151254,
-8.6286309295
],
[
23.5835379251,
-16.7755640944,
-8.5139494572
],
[
22.5069453113,
-15.2976880672,
-7.2798191728
],
[
21.9639220395,
-16.0100780015,
-6.6449501284
],
[
21.7078589411,
-14.0864693426,
-7.4380616951
],
[
21.1832483221,
-14.4519134461,
-8.2004130189
],
[
23.812532608,
-14.9760992254,
-6.5015957031
],
[
24.5367593967,
-15.7285566348,
-6.6503703398
],
[
24.1786095,
-14.0768834306,
-6.9633744181
],
[
23.6613944639,
-14.7746353434,
-5.4371149466
],
[
21.3470568283,
-16.5142109128,
-9.0679272308
],
[
20.5345069828,
-15.7801078156,
-9.5492051309
],
[
21.1044228433,
-17.8167503952,
-8.6171027132
],
[
21.9759581725,
-18.3764023527,
-8.5473969608
],
[
19.8919379592,
-18.6390795927,
-8.8237176832
],
[
20.1494622559,
-19.475834338,
-8.1530820644
],
[
18.6167977525,
-17.8781573784,
-8.4701543312
],
[
18.5338365915,
-16.8980806949,
-8.8690076107
],
[
17.8321228364,
-18.4146539896,
-8.9513770922
],
[
18.4013670942,
-17.7680554731,
-6.9768546848
],
[
19.3642537884,
-17.8034612548,
-6.0301357428
],
[
20.435860525,
-17.8327222318,
-6.2709199783
],
[
18.724688249,
-17.8310442436,
-4.8471445803
],
[
19.0164331664,
-17.8662118191,
-3.8560200181
],
[
17.381110447,
-17.8926982375,
-5.0044995689
],
[
17.1091784322,
-17.7222647021,
-6.3936191063
],
[
15.8314677374,
-17.7892323801,
-6.9049993506
],
[
15.637913185,
-17.7198037784,
-7.9558072048
],
[
14.7910535483,
-17.757097172,
-6.0184940061
],
[
13.7233892756,
-17.7245420413,
-6.3420960152
],
[
16.3391830885,
-17.9936902291,
-4.1089120072
],
[
16.541469246,
-18.1057334619,
-3.0469427284
],
[
15.0239360121,
-17.8548596409,
-4.624021094
],
[
14.1612673724,
-17.9366221348,
-3.9861709267
],
[
19.7576661944,
-18.988810145,
-10.4137188331
],
[
18.7160016166,
-18.6964815011,
-10.9445220527
],
[
20.4903504003,
-21.6123349773,
-12.0929694899
],
[
21.4730232076,
-22.1146192749,
-11.5095158072
],
[
19.3705007664,
-22.2015983349,
-12.304883757
],
[
20.8589867238,
-19.4840079077,
-11.028421599
],
[
21.4977537502,
-20.116367352,
-10.5127041573
],
[
20.5913518592,
-20.0480267013,
-12.4594603315
],
[
19.6882384655,
-19.5508743802,
-12.8249558241
],
[
21.7727412393,
-19.589405694,
-13.2678165143
],
[
22.6290279483,
-19.850580696,
-12.6601017751
],
[
21.8323855384,
-20.2524835426,
-14.1278677036
],
[
21.8557295605,
-18.16625671,
-13.8157619484
],
[
21.1197983976,
-17.0071572694,
-13.4132380746
],
[
20.3011156529,
-17.0427478156,
-12.6357245287
],
[
21.2281225999,
-15.7672490283,
-14.0471764813
],
[
20.6608598569,
-14.9240465738,
-13.662562386
],
[
22.0875491451,
-15.6456012423,
-15.1515694244
],
[
22.1583235752,
-14.5542527466,
-16.0189322103
],
[
21.4791673969,
-13.8962523785,
-15.6900345759
],
[
22.8261010677,
-17.9298905954,
-14.7961506761
],
[
23.3633684826,
-18.8621485079,
-15.0589902305
],
[
22.8838943125,
-16.7547172865,
-15.5363914042
],
[
23.4740654186,
-16.6303903006,
-16.4612621749
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_75787",
"chig_aimd_train_dir35_file3554_ix23_706023"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880619557161631408187808
|
4880619557161631408187808996061978957783281082199255064104965081629925924555870805848726543314457923096159990430231366417681519546891139015020115554195450
| 2025-04-16T15:42:57
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.02986
|
[
[
-0.03743962357231522,
-0.514196791325261,
2.301502909547173
],
[
-0.3922064497875347,
0.149864248619906,
-0.9475863677141464
],
[
0.3119630166736435,
1.0517372102938507,
-0.8746871461890245
],
[
0.020634184494605294,
0.5485447905532791,
-1.5924826679425486
],
[
-0.13469476895453542,
-1.280028088464929,
-0.8176293622957591
],
[
0.23072178557245648,
0.17754189902266215,
0.17431091700711848
],
[
0.10096579882604703,
1.1449984262614532,
-2.269654836680045
],
[
0.09642904851959946,
-0.13360316787733634,
0.4002149675010398
],
[
0.3039882764536105,
0.18983743726851476,
-0.15401260809248915
],
[
-0.13548172223836014,
-0.7488100853764781,
2.4514004186442166
],
[
0.3946827811556032,
0.12679283279781062,
-1.469875923204044
],
[
-0.20511030387394633,
-0.1485914251540618,
-0.32332588194237233
],
[
0.32331651306216413,
-0.3701609059396966,
2.311277467982768
],
[
-0.1255741572690163,
-0.040787707066476164,
-0.17052695881048063
],
[
-0.22779951945249785,
0.9368683769193933,
-2.318402535395329
],
[
0.0916139175707068,
-0.5834206253628434,
0.6190656471422974
],
[
-0.039879290318854496,
0.13489756453002064,
0.10857133496050143
],
[
-1.61358162291045,
1.0180815694084207,
1.3888116912843909
],
[
0.8388242863798913,
-0.7715528665684185,
0.5030013223399382
],
[
0.8331769414487996,
-0.3496738996686813,
-0.45895320958621033
],
[
-0.6748126694553235,
0.24693661240106193,
0.07571095227391082
],
[
0.8223959127571825,
-0.1268194128796792,
-1.5336754912531625
],
[
0.02087412089087515,
-0.12663663672089212,
0.36837449205288986
],
[
-1.2170928411123798,
0.5857280284464728,
-0.2258043153218648
],
[
0.19921505505275683,
0.9628094320408761,
0.2986064275736814
],
[
0.4974010531066687,
-0.7329331396069986,
-0.1376862880519261
],
[
-0.11727867372077547,
0.6151388563804175,
0.34903429876131714
],
[
2.0905113162930675,
1.1907866717766378,
0.14647998758802566
],
[
0.44674048375144565,
-0.07944079246602342,
-0.45127719868309135
],
[
-0.9653548095798429,
-0.5735763513562537,
-0.671610370961788
],
[
-0.36997269566712043,
2.4582027562973896,
0.9626441936203817
],
[
-0.06276840073914103,
1.5161289337502473,
-0.1586091880733885
],
[
0.3896752765920727,
-0.06592547118796531,
-0.37061041354657165
],
[
-0.6048965070076774,
-1.4386920775486323,
1.435433748090134
],
[
-0.023953826648093562,
0.3133088482881911,
0.4104313925863146
],
[
0.019855609596537493,
0.9871822405630025,
-0.21382043724356506
],
[
-0.5851041203454288,
-1.222183514556155,
0.878861266680757
],
[
0.1616983552295276,
-0.08979922289040497,
-0.2121340170369821
],
[
0.5136291509282382,
-2.5451910811074177,
-0.35223831157217206
],
[
-0.15557170894500272,
-0.24536625964042727,
0.10843078815168555
],
[
0.38688352988517993,
0.377569456129582,
-0.7673790127482691
],
[
-0.1037636055086074,
-0.5801189318395769,
-0.20002504821712838
],
[
0.7596721223642898,
-0.5577058193104601,
1.7961755307184855
],
[
-1.5137967628630586,
-1.246218412086631,
-0.009942969703700129
],
[
1.1061596449213984,
0.7864052682792787,
-0.5001652319583803
],
[
-0.42352544895505223,
0.10904900907305037,
-0.4016335705252323
],
[
-0.10437674062192424,
0.32047991110654883,
0.8340838180319723
],
[
-0.09901298459256272,
-0.03496920795956842,
0.7391951298833315
],
[
-0.5995041109945252,
-2.0674332608927823,
0.5994607550931725
],
[
-0.05442209448522248,
0.5884123255533711,
0.08945122735909375
],
[
0.03305371686315513,
0.3478468346922928,
0.0740809630396652
],
[
0.93486312634504,
0.5853316129748698,
-0.9204903525242452
],
[
-0.8998052147093093,
0.2627985619757034,
0.27625421684762586
],
[
0.32306722955479494,
0.7570280137534108,
-0.3093212237517153
],
[
-2.671917684112784,
0.4093555904398412,
0.02027987047945921
],
[
1.8427743925387814,
-1.7869924498540704,
1.0694149457253734
],
[
0.7513807477353386,
0.5453665496461279,
-1.4158077508900087
],
[
0.26976610539570767,
1.7443947366291042,
1.0135992772488238
],
[
0.29188810507485846,
-0.1970624357751114,
0.38086560669351543
],
[
-0.44621504821414676,
-0.6487084820746245,
-0.6958541784661889
],
[
0.0047003968608595095,
0.03130463971911247,
-0.9278535250067964
],
[
-0.03201567323592918,
-0.4481043347458185,
0.2765779888030982
],
[
1.0345877594317434,
0.5009002904079178,
0.6268267970300092
],
[
0.07902007722670068,
-0.034296830937737915,
0.37792896751945876
],
[
-0.17281240774786538,
-0.41477586723911397,
-0.318199986080527
],
[
-0.28747701967021005,
-0.23524262538149557,
-0.5926521098407189
],
[
0.14874010000388316,
0.315879891606456,
0.031430979463285
],
[
-0.5584386164938192,
-0.19278500997747605,
0.1371559843976674
],
[
-0.08772741870811332,
0.32947419937472705,
1.4172929156855554
],
[
-0.027806343931819816,
0.001960574920778455,
-0.10171036493386156
],
[
1.2359292836201763,
-0.7645394120979139,
-0.2803818004269794
],
[
-1.718045078056218,
0.7375229140202532,
0.1210276407961246
],
[
1.734356532516596,
-0.40001929858755436,
0.3187098376570498
],
[
-0.02118410755818754,
0.13080861295540586,
0.2723951797158081
],
[
-0.3638053221011329,
-0.017147584161025912,
-1.5272688642966943
],
[
0.24898805430319157,
-0.1398304282616863,
0.1814035593320926
],
[
-0.1465989584888628,
0.09297015754040869,
0.5799920587522382
],
[
-0.8362579914484877,
0.4214555958291385,
0.4122786919493508
],
[
0.06046447527064572,
0.04194605223131584,
0.0936429917135244
],
[
0.07249848216427951,
0.2550145790139784,
-0.38759617431604926
],
[
-0.08867240211627453,
2.469520241137645,
-0.6777349246907277
],
[
-1.1657141959336368,
-2.1714703734845977,
2.66672601288864
],
[
1.5264421660624423,
-0.6428146808991715,
-1.715444311740999
],
[
0.6062809733481024,
-0.8936527638674175,
0.5147036632550142
],
[
0.6924385753598856,
0.7806632195614065,
-0.08493326651469602
],
[
-0.8206967385739699,
-1.295683604301774,
0.3327867774524034
],
[
-0.5193185401718763,
-0.2708720795270048,
-0.23935981421138783
],
[
-0.08094231946798659,
1.0134852479356886,
0.39622922599247684
],
[
-0.9129660505404894,
0.045020892592713094,
-0.3767588452667477
],
[
1.3004716054988001,
-1.2044160849540189,
0.4376159590686162
],
[
-0.3696477427374946,
0.056837072341221845,
-0.3370526601800872
],
[
-0.19300464940091036,
1.405693972595095,
0.8924151138391484
],
[
0.23394696612049976,
0.1328185438881553,
-0.215495899424996
],
[
0.49375865942468405,
0.15807523809340257,
-0.6040842906730677
],
[
0.5031954402044202,
-0.6640459974909727,
-0.1257843189666983
],
[
-0.6862142864588896,
-0.05014469317783455,
-0.5362340166523915
],
[
-0.3131446765540289,
-0.21354544441868,
0.6758630806574975
],
[
-1.0253993968373007,
0.3797755675498741,
-2.45785726965587
],
[
-0.01626557334240229,
0.09027721809730901,
0.42695236927680297
],
[
0.9347346314590943,
0.6204744785577685,
1.5533052245765888
],
[
0.0873301732892366,
-0.7147344721225638,
-0.2825946929246688
],
[
0.47754681224284823,
0.3598342883467161,
-0.7683504401813689
],
[
-0.7405260850331394,
-0.49130150392034694,
0.0636321581600195
],
[
0.12046819646857243,
0.27567440207649585,
-0.41858274014392294
],
[
1.620428663428584,
-2.203248273629446,
-0.23708603623746893
],
[
-1.6772897933561899,
1.8600196819024664,
0.9637925984659066
],
[
-0.13165632382194578,
-0.19826187829626368,
0.0518527709265543
],
[
0.5636443804947847,
0.09373592948135201,
0.11091977009311679
],
[
-0.767281732043232,
0.3597765920449286,
-0.6499489348756541
],
[
0.18757300640569521,
-0.23238251006721664,
-0.37437529384046786
],
[
0.045860679503642705,
0.13820619423558483,
0.2952626244305421
],
[
-0.06738304635922195,
0.1489984693930459,
-0.3213950245762711
],
[
0.13969356043226094,
0.34286952388269487,
0.42499776453411825
],
[
0.03488983778881254,
0.1542785231989965,
0.27845421659061687
],
[
0.13123123299175032,
-1.1507734742271574,
1.1738560875346016
],
[
0.5277027818190514,
0.45551929049597406,
-0.04469467433363717
],
[
-0.4963278387630063,
-0.026513090157348533,
-0.43220448243158377
],
[
0.043571644105579926,
0.4309959485863607,
-0.5846461336706685
],
[
-0.08194245219220339,
-0.38823645822920266,
0.36006897022434464
],
[
0.2345096241127414,
0.058408293145070636,
-0.26849911605102705
],
[
1.2894363625966663,
0.5590592238537384,
-0.21070244234507177
],
[
-0.606489809851285,
-0.05966057473560503,
-0.23045218332314285
],
[
1.0679937766674787,
-1.9122852631607035,
-0.7500978941526059
],
[
-1.135964891011212,
-0.0821089477787321,
-0.15366609830285488
],
[
-0.7032456616747598,
1.4754976486151936,
1.1854784759552608
],
[
-0.17035832985128763,
-0.02980697673396474,
-0.23159609828997382
],
[
0.4134124298578086,
0.31103627577867304,
-0.2846647338091461
],
[
-0.7359920966823734,
-0.7833937923513778,
-0.48678006273967667
],
[
1.2427820847887319,
1.5720745991812513,
-1.4179506937987838
],
[
0.260943461108294,
-0.40166447993861737,
0.5164254718691217
],
[
-2.392470730852671,
-1.0892338389987484,
1.1396750791403378
],
[
1.1692223585695019,
-0.4846142840357498,
0.48434940840418866
],
[
-0.214323134946702,
-0.7456759459626565,
0.6770198013025914
],
[
-1.2510529964553925,
-0.7736662443062782,
0.47814797706745293
],
[
-0.8593001523094682,
-0.3007291224901158,
1.4203001629640681
],
[
0.3960982004476309,
0.3437048236360691,
-0.43278867279358646
],
[
0.3071663595347228,
-0.332694549901751,
-0.5942325852369547
],
[
0.7650742328422526,
0.27254862744273817,
-0.2813320057001187
],
[
0.35412504567583475,
2.0086405252859594,
-1.7784012384047938
],
[
-0.3442075839253939,
-0.2593441336638206,
-0.034788097137606035
],
[
1.7481280190615487,
0.16906355496033756,
0.12055094901461111
],
[
-0.312136187213164,
-0.15868520035910896,
0.5168284779384198
],
[
-0.7084304729084866,
1.1870159383136076,
0.9225481210736255
],
[
0.2534006825934276,
-1.559750777420765,
-0.30882199277915784
],
[
0.05476084086642402,
1.0213731756708881,
0.5640373401203626
],
[
-0.21377505953623083,
-1.1784307650708898,
-0.5431748575392901
],
[
0.8222215476378155,
-0.04384035382143194,
-0.9148037497265361
],
[
-0.6175962649506448,
0.6120346494912228,
-0.6249974163646701
],
[
0.2910383560755053,
-0.10284216267049587,
0.04380873146973303
],
[
-1.0644355369179133,
-0.27025477835048767,
1.8420041552093915
],
[
0.04288008577774085,
0.05698885201018856,
-0.18642081373523564
],
[
-0.22846663651340984,
0.15645528713946133,
0.42723778950481256
],
[
0.35769970749686625,
-0.412514573849103,
-0.20486680006496866
],
[
-0.2781772346134135,
0.6389761339410301,
-0.622478208015643
],
[
0.9960605566250836,
-1.0368289027904034,
-0.6842217327172553
],
[
0.423925219590552,
0.9280622499432963,
0.8218936694841921
],
[
0.165150582140281,
-0.37157367756386406,
-0.23196379486476668
],
[
-1.8513260903344118,
-2.459954715127212,
0.8603097518748829
],
[
0.07523256522304804,
0.032869890344867515,
-0.13351233627078699
],
[
0.3246368693771157,
-0.01529965349383393,
-0.6726695306245689
],
[
-0.6334774203215422,
-0.37727810109828047,
0.9404304289841409
],
[
0.4755904115486859,
0.6638615178994205,
-0.5281333557435307
],
[
0.6079700602705157,
-0.40968873399666034,
-0.6959210450050666
],
[
0.1289389186216716,
0.20464754704321592,
-0.1254174632237336
],
[
-0.19052543362592325,
2.3489880951907773,
0.5145937891205249
],
[
-0.2354993484818039,
-0.3148850732659298,
0.5529403409776462
]
] |
[] | null | null | null | null | null | null | 3.631198
| 1.175733
| null |
CO_9757997568822103663363613
|
9757997568822103663363613967208776187399368096720746287464672723780452432767582803917783431524545805882399017545296577445390701337893115159447742107387503
|
12652224207408402544689327225615352173068010163472829147902415309487484236149972790868208968936283599407111511685822288177766490740658094237536445784167766
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.5844203371,
-14.5734116077,
-16.7396943588
],
[
13.0530298051,
-14.4001782265,
-17.5651380666
],
[
13.8065410687,
-15.5892267376,
-16.7196098259
],
[
15.2031507688,
-13.5298642986,
-16.4346258431
],
[
12.5960036311,
-14.5457311429,
-15.5400599556
],
[
11.6751237406,
-14.0228237216,
-15.822518446
],
[
12.2270384619,
-16.0764654979,
-15.3171883868
],
[
11.5214503961,
-16.2871258439,
-16.1470173374
],
[
13.0841206716,
-16.7351326686,
-15.4975101321
],
[
11.7455947824,
-16.3846892772,
-14.0066532389
],
[
12.6179165456,
-17.040066634,
-13.1105118627
],
[
13.6153185488,
-17.3509506487,
-13.4262552389
],
[
12.3396475781,
-17.2194134087,
-11.8028819271
],
[
13.0685789426,
-17.699832751,
-11.1488915285
],
[
11.2253293868,
-16.6444827224,
-11.1879691589
],
[
11.2046984469,
-16.5765710527,
-9.8456284754
],
[
10.3253228564,
-16.2988745199,
-9.5568019877
],
[
10.5729655406,
-15.9091593308,
-13.47115917
],
[
9.8379627925,
-15.3020875244,
-14.0717195504
],
[
10.3199149227,
-16.002048622,
-12.0619954201
],
[
9.5012714887,
-15.4642509365,
-11.6295986968
],
[
13.299532088,
-13.8093503962,
-14.3914011548
],
[
12.9629371512,
-12.720998206,
-13.988082748
],
[
14.5541093989,
-14.4024562758,
-14.2228290171
],
[
14.6425011002,
-15.3670382809,
-14.5848940853
],
[
15.7359655383,
-13.5864495003,
-14.1216621258
],
[
15.7334320862,
-13.0601798332,
-13.1807770255
],
[
16.8990047196,
-14.5893391316,
-14.1926358694
],
[
17.0320737174,
-14.8069928852,
-15.2464029832
],
[
17.837777321,
-14.0710575717,
-13.8040025731
],
[
16.6509437824,
-15.8593305329,
-13.4736227562
],
[
16.0427697421,
-15.7511593964,
-12.2177752305
],
[
15.7896335351,
-14.7992695834,
-11.7391640538
],
[
15.5693250682,
-16.8520046646,
-11.6474007786
],
[
14.986594005,
-16.8520509033,
-10.7433283293
],
[
15.768250255,
-18.1235142611,
-12.1893945727
],
[
15.079359052,
-19.032925468,
-11.4904007117
],
[
15.2803742675,
-19.946560073,
-11.7281919458
],
[
16.8665748246,
-17.0511723864,
-14.0343379288
],
[
17.3840104937,
-17.0883746411,
-14.9949214964
],
[
16.4834356438,
-18.2462276065,
-13.3527578433
],
[
16.7560929399,
-19.1916702195,
-13.7775254007
],
[
16.0580957832,
-12.5399107304,
-15.2494311456
],
[
15.8753049441,
-12.7657075877,
-16.516022584
],
[
16.7764302801,
-11.5734423323,
-14.8474931913
],
[
16.8768810513,
-11.4465750674,
-13.7876231416
],
[
17.2456809326,
-10.3865567191,
-15.6342792881
],
[
16.6279423973,
-10.2635914281,
-16.5468529969
],
[
17.1143402949,
-9.2413680163,
-14.5273208353
],
[
18.0461846738,
-9.3491535332,
-13.9548210567
],
[
16.9440127252,
-8.2748423297,
-14.9770822794
],
[
15.7739952978,
-9.7576812763,
-13.5627991617
],
[
14.7391208056,
-9.330022731,
-14.03901865
],
[
16.0159062395,
-10.6299762238,
-12.6626633812
],
[
18.7235034335,
-10.6749649621,
-16.0404981514
],
[
19.2450958356,
-11.6447350828,
-15.5686868013
],
[
19.3015116979,
-9.8401738043,
-16.9125174606
],
[
18.6113671317,
-8.9072951867,
-17.8488338843
],
[
17.5373634481,
-9.0800948975,
-18.0096186446
],
[
18.7523565384,
-7.8902861533,
-17.3786059502
],
[
20.6631994482,
-10.1677240123,
-17.4130905649
],
[
20.6989280273,
-11.2064932393,
-17.7262458424
],
[
20.80733717,
-9.2919572798,
-18.6838058937
],
[
21.4145481953,
-9.7467340329,
-19.4758157126
],
[
21.2916637595,
-8.3380641707,
-18.3737181037
],
[
19.4057700353,
-9.0131876124,
-19.1397343015
],
[
19.0094298769,
-9.8649464568,
-19.72447409
],
[
19.4288316169,
-8.105456397,
-19.7599154542
],
[
21.8403027271,
-9.9399244047,
-16.4680426834
],
[
22.9508418753,
-10.3546311621,
-16.746493917
],
[
21.5042663483,
-9.2545563834,
-15.3108595274
],
[
20.6370521181,
-8.8056974398,
-15.3365577503
],
[
22.439507714,
-8.8086151866,
-14.2769006447
],
[
23.4191843652,
-8.8128148186,
-14.78157659
],
[
22.1687936294,
-7.3995606187,
-13.6915948334
],
[
22.2468700722,
-6.689966763,
-14.5357763743
],
[
21.1041695475,
-7.3758656474,
-13.4423350126
],
[
23.0487219245,
-6.8795254767,
-12.5594770001
],
[
22.7123172087,
-7.3294532605,
-11.6218384236
],
[
24.1018868844,
-7.1448285505,
-12.6768857224
],
[
22.7060060262,
-5.3294539245,
-12.5191850087
],
[
23.1685659013,
-4.6082377581,
-13.5164625135
],
[
21.9272792485,
-4.9763411521,
-11.5656880806
],
[
22.6456349246,
-9.8435975095,
-13.1384454543
],
[
23.672024158,
-9.9320713252,
-12.4818338848
],
[
21.6289487015,
-10.7068293057,
-12.8588289598
],
[
20.9984995337,
-10.8412504796,
-13.6316030454
],
[
21.7423321421,
-11.8730317927,
-11.9052717913
],
[
22.3872967713,
-11.5243881804,
-11.0616851678
],
[
20.2925287965,
-12.2901658226,
-11.4388650577
],
[
19.679305589,
-12.3005138048,
-12.3355035811
],
[
19.7628143573,
-11.5409599278,
-10.3992755127
],
[
19.1572760791,
-10.8528785413,
-10.7069775455
],
[
20.2738014894,
-13.6831730142,
-10.7886666987
],
[
20.4192653673,
-14.4307199668,
-11.5504099672
],
[
21.0192125892,
-13.7409364305,
-9.9557917483
],
[
19.2593923541,
-13.7971691177,
-10.4462650082
],
[
22.4078681629,
-13.1566650938,
-12.4552105965
],
[
21.9159092189,
-13.7792309459,
-13.4012706159
],
[
23.5399798674,
-13.5153228837,
-11.8423691758
],
[
23.90286823,
-12.7857220529,
-11.21651827
],
[
24.3895394635,
-14.6421900549,
-12.1721977966
],
[
25.4061830757,
-14.2741964446,
-12.456407731
],
[
23.920176864,
-15.1755601196,
-13.0037998135
],
[
24.5377750069,
-15.7219939766,
-11.1315793044
],
[
25.4550675899,
-16.5784167233,
-11.281114337
],
[
23.565110819,
-15.7514404442,
-10.1970103705
],
[
22.6979520639,
-15.2357630087,
-10.3746776968
],
[
23.5010883621,
-16.6696148111,
-9.0574783224
],
[
24.4685287471,
-17.1463981365,
-8.9253517976
],
[
23.2854014257,
-15.8737509555,
-7.8041226145
],
[
22.3212118373,
-15.3533517599,
-7.8037363929
],
[
24.3871023951,
-14.9768862189,
-7.927342104
],
[
24.4204912244,
-14.4362481952,
-7.131793422
],
[
23.3306732677,
-16.7850242001,
-6.5984553858
],
[
22.6852510621,
-17.6935045052,
-6.7201306772
],
[
24.3758609227,
-17.1033786311,
-6.3791565195
],
[
22.9674591545,
-16.3842843036,
-5.6317815643
],
[
22.3645161566,
-17.6197095974,
-9.3850083373
],
[
21.1792918048,
-17.3497837815,
-9.1966910536
],
[
22.8392080517,
-18.7586926695,
-9.9285632152
],
[
23.8586164959,
-18.8776006696,
-9.896650666
],
[
22.0560764106,
-19.7908009949,
-10.5061576264
],
[
21.1070175363,
-19.3281509952,
-10.6669903841
],
[
22.6675859278,
-20.3491325232,
-11.8846680578
],
[
23.7004482486,
-20.6568412248,
-11.6595161457
],
[
22.0573110438,
-21.2425133016,
-12.0904509861
],
[
22.568135302,
-19.2380544177,
-12.9199352374
],
[
21.3592142373,
-18.8088626246,
-13.4406064988
],
[
20.3001760494,
-19.0075173576,
-13.3163025547
],
[
21.6405833451,
-17.8218560956,
-14.4526820764
],
[
20.8912881973,
-17.2530298525,
-14.8897406616
],
[
22.9717283555,
-17.6498808572,
-14.5340763536
],
[
23.6197541521,
-18.5151967762,
-13.6327188236
],
[
25.0126051497,
-18.5543868383,
-13.5891903126
],
[
25.4264657634,
-19.208416811,
-12.8103705702
],
[
25.7026387825,
-17.6536194213,
-14.3488252226
],
[
26.7603846105,
-17.637462966,
-14.2065046856
],
[
23.6787185237,
-16.8607328824,
-15.3766189905
],
[
23.2247753853,
-16.1402647465,
-16.0542008601
],
[
25.0375438915,
-16.8629227756,
-15.3106346931
],
[
25.6248226905,
-16.2489434979,
-16.0138682965
],
[
22.047014755,
-21.0239408311,
-9.5526026971
],
[
22.0858039118,
-22.1493772005,
-9.9982787818
],
[
21.4530366163,
-20.832485201,
-5.826205554
],
[
21.7218665558,
-19.5920337479,
-5.6539829226
],
[
20.6625411269,
-21.5452654743,
-5.1750394069
],
[
22.0180736931,
-20.6841225118,
-8.2393773184
],
[
21.7360942494,
-19.7311195296,
-8.002676211
],
[
22.3401232281,
-21.4692311872,
-7.0823775945
],
[
22.0671854497,
-22.5212408504,
-7.210371802
],
[
23.8290016457,
-21.2434428397,
-6.7638771718
],
[
23.8313195454,
-20.2176178995,
-6.3396498986
],
[
24.1780000204,
-21.9686409222,
-5.976866115
],
[
24.6664134953,
-21.3728271311,
-8.0096140741
],
[
24.7984179897,
-22.6541128707,
-8.622641374
],
[
24.1668673767,
-23.4289713311,
-8.2020095435
],
[
25.7530067432,
-22.8985297543,
-9.6027201288
],
[
25.8520696561,
-23.9217455103,
-9.958327847
],
[
26.4847248208,
-21.9236074318,
-10.2001357449
],
[
27.3107282114,
-22.3227355211,
-11.2441568122
],
[
27.6371858595,
-21.5159558392,
-11.6297750403
],
[
25.4125062681,
-20.3718416593,
-8.6243330213
],
[
25.354489836,
-19.3675789111,
-8.2150800572
],
[
26.2765493207,
-20.6516417843,
-9.7470085793
],
[
26.7725516707,
-19.8134148829,
-10.2787648489
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_100120",
"chig_aimd_train_dir79_file7941_ix114_1579714"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880784364282125503550655
|
4880784364282125503550655080261103000199885549867588943587855162208069346375090618577615608133776818127540974614639174586779527991634453440856818902671060
| 2025-04-16T21:51:00
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.917213
|
[
[
-0.7659046209404494,
0.5100062705311716,
-1.621550093627143
],
[
-2.435579710646233,
-1.2983381512003318,
1.8025315934774435
],
[
-0.2601807450060012,
0.5510861163168669,
0.20451715552366437
],
[
0.7174430907662906,
0.2568142938262738,
0.5436038695302116
],
[
2.0112462059774945,
-1.3173491574706135,
0.8448054850849773
],
[
-0.15404810262441934,
-0.39601998676078104,
0.4077280801628624
],
[
-1.8174343280890328,
1.231744006460174,
-0.5620518939927579
],
[
-0.11413932604766884,
0.2313391520563001,
-0.5619788559115299
],
[
-0.28965775647303443,
-0.8962188057329311,
0.6994299233003841
],
[
0.8895401846463177,
0.15032131282868008,
0.9712869543193428
],
[
1.1379329926013648,
1.0277810761202222,
-1.1185728533638364
],
[
-0.17121286805458105,
0.4292578213040542,
-0.6661458919870573
],
[
-2.0986949447179164,
-0.3448818766288005,
0.42189423520843555
],
[
0.10779179405822976,
0.5295475151483855,
-0.7262471660038814
],
[
2.1058304150433544,
-1.4151562041841796,
1.6342552094920184
],
[
-0.1093888520731087,
-0.260509961959817,
0.3269260680434946
],
[
-0.1998007202718821,
0.31033411045256165,
-0.41419307010007567
],
[
0.6594751785292225,
0.08650274034756204,
1.2228355292978235
],
[
0.6188219147576771,
-0.4162885019288523,
0.046346595945018436
],
[
-1.7024227111298282,
0.10355207779934698,
-1.5363057438262777
],
[
0.37980271634971063,
-0.128487127979509,
1.024877096051672
],
[
-2.4838909332874093,
0.973401450445168,
-0.4112164818901966
],
[
2.4160949187704657,
-1.4365543211300331,
0.6299721638617044
],
[
0.8277202993532439,
-0.7663026228358576,
0.7057058947868563
],
[
-0.07409386123664075,
-0.009597755176040595,
-0.11831348735648034
],
[
-0.8642431658881211,
1.5253301646091406,
0.7152693472896745
],
[
-0.3653030966529633,
-0.5982250153042024,
-0.22574736733319298
],
[
-1.1161879141568691,
0.6082111667563845,
-0.3224637735314869
],
[
-0.10745253610297097,
0.2507882725261284,
0.23480894119559362
],
[
-0.1195947790056553,
-0.4805440021930864,
0.5461951118603224
],
[
2.5141781202351003,
-0.14053918146435418,
-0.6466133223597081
],
[
-2.622963236007625,
0.6537043320015208,
-1.0017290556876706
],
[
0.21483216201822825,
-0.8691922258367485,
1.0343721472934408
],
[
3.02136775924686,
-1.0972221876329322,
0.7783989982262594
],
[
-0.5310450883359593,
0.7708684022489161,
-0.8521398515942832
],
[
-1.5077702517579648,
1.2151606585517791,
0.15818295708611863
],
[
1.5824795501911801,
-0.015543315128850523,
-0.3890698314164463
],
[
0.49203709027077336,
-0.10856378380087965,
0.027485611488166407
],
[
-0.6360158507936569,
-0.08831720917335986,
0.5813233377175401
],
[
0.37282561084865734,
0.05489614404115298,
-0.17678712592394988
],
[
-0.48145062298923047,
-0.15831935143742717,
-0.6782567002966062
],
[
0.07114412250135191,
0.03374901947771116,
0.14893076202234007
],
[
-1.7106220378032746,
0.7561329632386043,
-2.0526969728872264
],
[
0.9021807115653259,
-0.7970568823401026,
0.6754958276282967
],
[
-0.9891019439819725,
-1.4418287013619977,
-0.46775797599300595
],
[
0.850949339850024,
0.5913740155294018,
0.5487373002248471
],
[
0.778243841624287,
-1.7882966480480005,
-1.572932941536311
],
[
-0.5488707938424054,
0.09574094875892407,
-0.8047147024316643
],
[
-0.8065438708481925,
1.2309556790013552,
1.3771453891289658
],
[
0.42401145519400185,
0.6613697086949814,
-0.17453497828078174
],
[
0.37355204600996383,
-0.14122737374374203,
-0.1639470824014725
],
[
1.5210280907380445,
0.9974771187953242,
-0.666539831222532
],
[
0.041114314448372234,
-0.3737930817462291,
0.04417637634289245
],
[
-0.1364088903520912,
-0.48880184150990114,
1.526882881670493
],
[
0.584964648386361,
-0.7181786635110242,
0.3093093813565175
],
[
0.6233371735114426,
0.09906312973472843,
0.6640606127264064
],
[
-1.7098213672597553,
0.18805715138584078,
2.090739660638891
],
[
1.6912346001032865,
0.4035387947656986,
-0.05680900379653771
],
[
0.06513769339914408,
0.7266274151910473,
0.3082297859428323
],
[
-0.8130393021629512,
-0.4589300853503668,
-0.44862049120048314
],
[
-0.054907232680957915,
1.01897258447468,
-1.2860196411023974
],
[
-0.05080090663636658,
0.16398670762180115,
-0.4657138784439643
],
[
0.9343959939234368,
-0.21680842702418832,
-0.9083114286732
],
[
0.028470377942695246,
0.13214785941453552,
1.1901124171691715
],
[
0.22938421261356728,
0.49373038135232755,
0.23935781961679228
],
[
0.4366433941995807,
-0.8265004101966329,
0.27570938503436876
],
[
-0.08745897838498294,
0.6149903257509421,
-0.0303887425614727
],
[
-0.9746933518137538,
-0.29671634919067624,
-0.03983913175535973
],
[
-0.6223133315065827,
-2.065291749302912,
-0.15959428106454962
],
[
0.6393525844187071,
0.8589176935577572,
-0.27163505141632627
],
[
-1.8670043793802205,
-0.26724966988691645,
0.362204772865427
],
[
1.8445074258496241,
0.791771859735064,
-1.3311486499740626
],
[
-2.952521589314771,
-0.6575891247102105,
0.9996041049473348
],
[
0.5053396538849227,
-0.0662069784186646,
-0.7003983329907737
],
[
1.586454306463205,
-0.3597099105434759,
1.3922156424751984
],
[
0.05295986616695569,
-0.19044013681529126,
-0.2519466449023541
],
[
-0.8138550804679915,
0.2917550794931397,
-0.602787254515939
],
[
0.7326383504987807,
1.0313851779397936,
0.7365849212171617
],
[
-0.8514628486368284,
-0.30835630256101404,
0.6068726713315092
],
[
-0.5991850438876964,
-0.2641727805081515,
-0.26489874219134124
],
[
-0.41851091296937304,
1.9114385400674763,
0.9582389913173917
],
[
1.0522470564280964,
0.5534555559183544,
-1.6420403489376496
],
[
0.010511118953641494,
-2.2007226325087625,
-0.31674171429778814
],
[
1.7928696929011272,
0.31832622242143266,
0.40404541635070024
],
[
0.29664391248107935,
0.28545644364324785,
-0.08944664224054866
],
[
-1.5622843533816129,
1.1669220250039618,
-1.5642355757490147
],
[
0.35116163049793014,
-0.20153150592223917,
-0.1453660024246829
],
[
0.14073543270150052,
-1.7449846223342018,
0.34890189904147695
],
[
-0.144403720738426,
0.45826850308537215,
0.05617936769873568
],
[
0.1611997446765715,
-1.8320813137679335,
1.5236997971366293
],
[
-0.47364345864775126,
1.0771217844077194,
0.07318888128707395
],
[
1.9523075601976703,
-0.38059247784857303,
0.6109087647887715
],
[
-0.9056993995653052,
0.8589142349905935,
0.15815271435169115
],
[
1.5029908058207047,
-1.421547649908385,
-0.30284664996434424
],
[
1.0393346197342397,
-0.2635412396133278,
-0.9209650388266087
],
[
-2.0478915999413623,
-0.0900240351983225,
0.8902391199809081
],
[
-0.7630553384789468,
1.2337820304278548,
-0.5752238266271587
],
[
0.5527434638786214,
-1.5277646856825828,
-1.15380766894125
],
[
-0.41624834608649613,
1.0484801488859412,
0.6034857762374617
],
[
-0.0013577148268244061,
1.50215762855544,
0.5714459365696043
],
[
-0.9611097871006854,
1.4286362567848119,
0.07009767871926025
],
[
1.6771828988684705,
-1.890510361037125,
0.9694305255362954
],
[
-0.6951581275385171,
0.4751563355188252,
0.014196999151631725
],
[
-0.3847690664130179,
0.014090891072968306,
-0.7049290124369992
],
[
0.27143577699419263,
0.005286102897063797,
-1.2289295110345648
],
[
-0.8387516020466816,
0.33557805612345654,
1.038604078374782
],
[
0.6615347348666647,
-1.2851255647552107,
-0.43684893540391573
],
[
-0.10736456169195419,
-0.12759930480883058,
0.4495288943424118
],
[
-2.047832115851513,
1.9083036985998951,
1.1657547436199516
],
[
0.5193242246304167,
-0.3756315020340056,
-0.3970948147396347
],
[
-0.4898585385422468,
0.8368458880012668,
-0.4974423082890203
],
[
0.6399132695854619,
-0.31768656437015785,
-0.49874814460838923
],
[
-0.298025540673942,
-1.5769542211150216,
0.8428356392449804
],
[
0.20168020254116933,
1.168586904677368,
-0.7792796103796413
],
[
1.192652142903261,
-1.825444595494659,
0.8925075373117802
],
[
-1.3644340663469379,
0.7868873125404232,
0.019298660553083758
],
[
-0.12316766664431794,
-0.6157324537185689,
-0.6782454755998713
],
[
0.19384176959600957,
0.8289876914264376,
0.5565381406402142
],
[
0.21100406151118165,
1.01579496398713,
-2.2752982522869947
],
[
1.0020429934482338,
-1.119454151244146,
1.2807793839485075
],
[
0.40814998453975443,
1.260262777131775,
-0.30776147798935294
],
[
0.29601661656247547,
-0.663385593478993,
0.3705447824046195
],
[
0.10856776754779364,
-1.8335875809933422,
-0.1850272288593539
],
[
-0.02310122861662368,
0.6146929651667451,
-0.5622982849297927
],
[
-0.8449712133104201,
1.171934555510491,
0.39468699619929837
],
[
1.038469768415643,
-0.3811390865653375,
0.42119802917586346
],
[
0.1371495080877936,
1.0516720363031837,
0.1986499262666642
],
[
1.1883324115637734,
0.10053277587682545,
0.02889096256736507
],
[
0.1572948046576693,
0.420983285080775,
-2.2420836290560002
],
[
-0.13055802058036886,
-0.22144985136925582,
-0.7026471064220748
],
[
0.28534803076018816,
-0.6321423889061076,
2.456576141275011
],
[
-0.7622672722494336,
0.05450166329909633,
-0.9909194033390945
],
[
-1.3290711177950127,
0.7536232652689927,
0.6610244152543023
],
[
0.8414501062182232,
-0.8100446700829994,
0.08472934710896801
],
[
0.5124812440510775,
0.39009135229007824,
1.0372837247809692
],
[
-0.07319577937343114,
-0.010316380669558109,
-0.14376184768032882
],
[
0.5436057824906492,
0.07200065529924093,
0.09279958840939215
],
[
-0.4290683239329191,
-0.08336198040352076,
-0.5548431923852513
],
[
0.3369171774102105,
-0.17876359229416658,
0.39220236535849246
],
[
-0.1187449646989757,
0.26810217812081244,
0.02652200732854872
],
[
-1.011466606638273,
-0.33938194938149585,
0.9686729959241789
],
[
-0.3210588741612963,
0.11974940770673877,
-0.3518849662823684
],
[
-2.217947513332929,
-0.282368424807599,
-1.8775983189083658
],
[
1.6088763252789673,
-0.630461941598757,
2.038116208837354
],
[
-0.937689094090997,
-0.6821794147928596,
-0.6942055494325166
],
[
0.28819374308784446,
1.0305938980455909,
-0.36478496737281196
],
[
3.765908525097599,
1.554969440292176,
-0.9491943647062071
],
[
-1.5283469331516235,
0.6397634845110908,
-0.007636206087642467
],
[
-0.10369152254702886,
-0.13649629060286286,
-0.0635052769092651
],
[
-0.14483167692756982,
-0.9007786775540836,
1.1470303113404472
],
[
0.23510319696064536,
0.07428638179276315,
-0.34914233340611106
],
[
-0.054529952256007264,
-0.3437913721704582,
1.0483030871182193
],
[
0.3118001347591789,
0.16149641409156354,
-0.23497429662504793
],
[
0.20044103955983728,
-0.2614078506221858,
-0.5971557003521573
],
[
-1.2624968101552667,
-1.562395432980503,
0.6900480632610608
],
[
1.78859083034231,
1.9737714470635446,
-0.7143704327580527
],
[
0.031149545703327983,
0.610373984861512,
0.2823622015636152
],
[
0.03575664832720295,
-0.9643626933299487,
0.2209000480357721
],
[
-0.1731206120693932,
-0.1678570592479278,
-0.02849269400037383
],
[
0.19315138680004673,
1.0177871367693598,
-0.798031036354082
],
[
-1.3728710191699809,
-0.6867481357567472,
-0.36874979965235377
],
[
-0.09155000346721276,
-0.013253844348611349,
0.07165718230028695
],
[
-0.2891582071272605,
-0.2502602437437414,
0.24157746598049293
],
[
0.11854078134280326,
0.19731454926662717,
-0.18525541537913848
],
[
0.4785698052524642,
-0.15219355414814623,
-0.6880057888748828
],
[
0.21282465017769636,
0.4704630489931339,
-0.05599923104439297
]
] |
[] | null | null | null | null | null | null | 4.183416
| 1.390173
| null |
CO_1187817069289722209677872
|
11878170692897222096778727049139851421609399039716050969298604956509735709227688199920681490435129301001609538251411722612397030880215321098197035898786908
|
10640226524102594112314536538292327099340420387283834315100413211383947544086145313938526361756187906270179737947763996336849339514606652325246056013854323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.1298646352,
-18.6041999119,
-13.2477252373
],
[
14.4991161489,
-18.8500543981,
-11.7897794829
],
[
14.7980795043,
-19.2026368776,
-13.7628055678
],
[
13.1931080934,
-19.038010297,
-13.3978709009
],
[
14.0370965679,
-17.1932777818,
-13.9111505868
],
[
13.6183960156,
-17.1551882079,
-14.9327769466
],
[
13.269373982,
-16.3612772944,
-12.9287965911
],
[
13.6637118639,
-16.5128801656,
-11.9030675733
],
[
13.3926254782,
-15.285478093,
-13.2634766796
],
[
11.7518035213,
-16.7774659571,
-12.9777386247
],
[
11.2914030023,
-17.7016991977,
-11.9598980546
],
[
11.9648865988,
-18.1572898928,
-11.2038840019
],
[
9.9703213931,
-18.0118173778,
-11.9376295175
],
[
9.593526401,
-18.6964359568,
-11.1445352298
],
[
9.0050988775,
-17.4410989039,
-12.8495145897
],
[
7.7455660556,
-17.8814960732,
-12.5973594259
],
[
7.1143613902,
-17.5372075092,
-13.2310390371
],
[
10.8399084588,
-16.272620047,
-13.9207717818
],
[
11.0431285259,
-15.4649370523,
-14.6291644902
],
[
9.4934560207,
-16.6143415393,
-13.8358957284
],
[
8.8324261657,
-16.2646829914,
-14.6724650298
],
[
15.5417314236,
-16.7629589027,
-13.9952989109
],
[
16.3270551885,
-17.5286450755,
-13.4941978649
],
[
15.8666772945,
-15.6213487001,
-14.623974235
],
[
15.2586197723,
-14.8169435349,
-14.7621898872
],
[
17.3052591158,
-15.3131557052,
-14.7567109902
],
[
17.9234231862,
-15.7647634855,
-13.9695361974
],
[
17.701612281,
-15.7123255945,
-16.1667151524
],
[
17.5711747207,
-16.7983059935,
-16.3254179814
],
[
17.0631348942,
-15.1615076772,
-16.8948795285
],
[
19.0633036875,
-15.2944144749,
-16.4295062287
],
[
20.1295975498,
-15.9469887895,
-15.7716362139
],
[
19.8266030216,
-16.673782405,
-15.0655112696
],
[
21.4075504182,
-15.7431154669,
-16.1437984117
],
[
22.1912004008,
-16.3365145305,
-15.5847915635
],
[
21.7027946798,
-14.8750125771,
-17.1872722609
],
[
22.9006677781,
-14.5702328066,
-17.687410542
],
[
23.5530645446,
-15.0588463374,
-17.1741875324
],
[
19.3696030952,
-14.3485314693,
-17.4083325928
],
[
18.5239112617,
-13.8142736171,
-17.8516248832
],
[
20.6881508213,
-14.1041412974,
-17.7428218591
],
[
20.9458940648,
-13.4129742874,
-18.5411218923
],
[
17.3766607269,
-13.7597626714,
-14.441335335
],
[
16.4209753342,
-13.0370226017,
-14.8274407524
],
[
18.4901036457,
-13.3668790216,
-13.8519298406
],
[
19.0748575143,
-14.1792431208,
-13.6732868634
],
[
18.838708329,
-12.0621050354,
-13.2692770381
],
[
18.0599661725,
-11.3260846791,
-13.3022477596
],
[
19.1016645398,
-12.3289798618,
-11.8358029856
],
[
18.3299569332,
-13.032844091,
-11.4341774557
],
[
20.0703725298,
-12.7547676765,
-11.6006433106
],
[
19.0300716831,
-10.8651675674,
-11.2412512173
],
[
19.0475656918,
-9.946053642,
-12.1321015945
],
[
19.1865168711,
-10.7102023021,
-10.0362440203
],
[
20.0933180239,
-11.793980722,
-14.1245191851
],
[
21.1021639477,
-12.4643905092,
-13.8406645574
],
[
20.0826740481,
-11.1088860696,
-15.2879743032
],
[
18.9377606644,
-10.2210517523,
-15.6917031196
],
[
18.0889574961,
-10.8912921159,
-15.9310661136
],
[
18.8250883077,
-9.5006140551,
-14.8532153938
],
[
21.3159454797,
-10.8633488214,
-15.9471325095
],
[
21.9439267254,
-11.7564657418,
-15.8592963164
],
[
20.7126498151,
-10.476827009,
-17.3387946302
],
[
20.3472729173,
-11.3188358966,
-17.9830567496
],
[
21.4539748705,
-10.0295078554,
-18.0018538399
],
[
19.5738781953,
-9.5143656144,
-16.948803435
],
[
18.852871718,
-9.4635058543,
-17.7630317732
],
[
20.0887852768,
-8.5565641851,
-16.7070318583
],
[
22.2116895483,
-9.6557894096,
-15.3659770642
],
[
23.2070042431,
-9.4093416301,
-16.0205795811
],
[
21.8926102968,
-9.1693856011,
-14.1487914313
],
[
20.9875204159,
-9.4925795561,
-13.6316601225
],
[
22.6919280528,
-8.1644413331,
-13.418470622
],
[
23.1250304524,
-7.3950278976,
-14.0302211371
],
[
21.6198914256,
-7.4305649897,
-12.5010635781
],
[
20.982652214,
-8.1308768981,
-11.9347117899
],
[
22.2748501045,
-6.9768123442,
-11.7027865209
],
[
20.7064703129,
-6.4517173674,
-13.2120274598
],
[
21.353764355,
-5.7097816508,
-13.764714311
],
[
20.1514370623,
-6.9996607668,
-13.9617268263
],
[
19.7740486946,
-5.7485145979,
-12.0714283562
],
[
19.2061823282,
-6.4917343452,
-11.2175412008
],
[
19.7886723902,
-4.4620337627,
-12.1137946248
],
[
23.7470259754,
-8.9103519495,
-12.6545013032
],
[
24.8994579293,
-8.499905365,
-12.5989601595
],
[
23.4108696598,
-10.0694862044,
-11.9968960657
],
[
22.4106134828,
-10.2568590523,
-11.9202074554
],
[
24.3044551425,
-10.8218735215,
-11.2255538733
],
[
25.2838808551,
-10.3515795519,
-11.1355539646
],
[
23.6386273393,
-11.0638169108,
-9.8723376755
],
[
24.2463638055,
-11.9041656036,
-9.4215650349
],
[
22.3669680871,
-11.7712618488,
-10.0609248031
],
[
21.674780261,
-11.2302753349,
-10.430629116
],
[
23.6879914992,
-9.7638661715,
-8.9995117546
],
[
23.0841191189,
-9.7576506324,
-8.0477133007
],
[
24.843738263,
-9.6008797522,
-8.9563419889
],
[
23.3668978346,
-8.9811928254,
-9.6345875288
],
[
24.672874131,
-12.2230028868,
-11.8130743656
],
[
25.5875095619,
-12.9270921178,
-11.3663785708
],
[
24.0423086634,
-12.7128238688,
-12.9470839196
],
[
23.1604136519,
-12.427890909,
-13.3077447537
],
[
24.4390837922,
-13.8966091817,
-13.5886396634
],
[
25.5418246971,
-14.0747285501,
-13.54501239
],
[
24.1629074668,
-13.8718745018,
-14.6265167135
],
[
23.8919902462,
-15.201897384,
-12.9498847866
],
[
24.4602456756,
-16.2571060748,
-13.2526987008
],
[
22.7702654144,
-15.0070088722,
-12.1674809453
],
[
22.185348886,
-14.2168342801,
-12.4550852665
],
[
22.1885350593,
-16.0986215088,
-11.3843236533
],
[
22.8752758389,
-16.9184791229,
-11.2643008095
],
[
21.9251954225,
-15.5118906474,
-9.9226526102
],
[
21.0587738411,
-14.7912828758,
-9.9251075019
],
[
23.0844848288,
-14.8834159728,
-9.4202535918
],
[
23.2629896962,
-14.1283722346,
-9.9623332537
],
[
21.5859600746,
-16.5849950441,
-8.9504011352
],
[
22.5547392585,
-17.2031390496,
-8.8160975678
],
[
21.3554402554,
-16.1042998883,
-7.9703522635
],
[
20.8134218047,
-17.3132010626,
-9.3061785725
],
[
20.7799279397,
-16.5417721106,
-11.9374530364
],
[
20.0029804701,
-15.7389837982,
-12.5014811925
],
[
20.5899593341,
-17.9048513808,
-11.958661016
],
[
21.158431564,
-18.372310578,
-11.2796146736
],
[
19.3302270767,
-18.5326375441,
-12.227425733
],
[
18.6630567887,
-17.8785637098,
-12.756718174
],
[
19.5865095134,
-19.8737396079,
-13.132931529
],
[
20.3063186473,
-20.4521100658,
-12.5968859279
],
[
18.7219120378,
-20.584507988,
-13.1886768923
],
[
20.0301372988,
-19.5813801775,
-14.5522043066
],
[
19.2046390928,
-19.7226115992,
-15.5973966925
],
[
18.1331039841,
-19.8129885274,
-15.4808805166
],
[
19.925737242,
-19.6406789825,
-16.8527970925
],
[
19.5486163645,
-19.4938736607,
-17.7495328033
],
[
21.2980227577,
-19.4866290966,
-16.5773164881
],
[
21.3426714165,
-19.3273675526,
-15.1611170975
],
[
22.6071047418,
-19.1068788663,
-14.6331302003
],
[
22.7337768014,
-18.9683356457,
-13.5567894532
],
[
23.737617582,
-18.9914203662,
-15.4296224372
],
[
24.6807171469,
-18.77713433,
-14.8960821769
],
[
22.433740866,
-19.4283506066,
-17.4207085832
],
[
22.3595650346,
-19.6940577235,
-18.473640224
],
[
23.6892144444,
-19.169880636,
-16.8337691492
],
[
24.6379802806,
-19.1967238567,
-17.3642675894
],
[
18.7012817291,
-18.8268304404,
-10.8475009181
],
[
19.3048749327,
-19.2274878948,
-9.9006778846
],
[
15.0706063191,
-19.6430833172,
-9.9033789987
],
[
15.0126857279,
-20.5871843978,
-9.1297760525
],
[
14.0195667625,
-19.4285678564,
-10.7869533805
],
[
17.3363583658,
-18.6897459867,
-10.9250960819
],
[
17.0335027303,
-18.1794447116,
-11.7507759316
],
[
16.3361429684,
-18.6275370285,
-9.8326176985
],
[
16.8128553185,
-19.0350195271,
-8.9280199823
],
[
15.8702385282,
-17.1956437595,
-9.4494979109
],
[
15.3520813311,
-16.6901593345,
-10.268538556
],
[
15.0959812294,
-17.3030643253,
-8.6517942264
],
[
16.9584098092,
-16.3414571483,
-8.7762379172
],
[
17.4108027054,
-15.2106663592,
-9.3630407556
],
[
17.1379341331,
-15.0791102182,
-10.4150426117
],
[
18.3433097561,
-14.3602909477,
-8.7023155558
],
[
18.7619985586,
-13.4473017449,
-9.1379207159
],
[
18.8551593368,
-14.7568990786,
-7.4367642092
],
[
19.9418387999,
-13.9658595438,
-7.0102029132
],
[
20.4045964938,
-14.4233904825,
-6.2943898622
],
[
17.3579454861,
-16.6332591744,
-7.4642506485
],
[
16.9256478242,
-17.5017708688,
-6.9512910416
],
[
18.273504762,
-15.8534826873,
-6.7601112396
],
[
18.5692049965,
-16.2289268991,
-5.7802226114
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_153953",
"chig_aimd_test_178219"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880986211683947895679620
|
4880986211683947895679620160064659805766143573233807040896026719061885399089034818934311917150809958046999587281700896128396769948125463215927925714228150
| 2025-04-16T17:56:50
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.849739
|
[
[
-0.7840311183868703,
1.9087383052517835,
0.5826861954963231
],
[
3.3754947505367956,
-0.1499569496486752,
1.9938727346588032
],
[
0.921777429314089,
-0.9242751134567708,
-0.14449838915040478
],
[
0.7228323411432185,
0.3262838657276266,
-0.11434903603634285
],
[
-1.0612613369015866,
0.3150051326222079,
-0.5074360136219628
],
[
-0.05784717259613937,
0.08307170838538303,
0.41943479938994954
],
[
0.8574994061856425,
0.6655835142720916,
-0.7186255533825638
],
[
-0.045950550548265384,
0.6410903824432427,
-0.2421295686760957
],
[
0.01484983023488092,
-0.412077858314798,
0.3798634358364854
],
[
0.5674697489786744,
-1.8955597194334997,
3.1436865394927618
],
[
-1.5382238472157495,
-2.3294813246785178,
0.09468655653097469
],
[
0.5775846021233361,
-0.14134464937522986,
0.5397572217424509
],
[
0.9175461050466561,
2.467546901355683,
0.08237477036652693
],
[
-0.10405222579561346,
-0.7563684369675662,
-0.123556340476597
],
[
0.5040516083697365,
-0.8959750162044002,
0.19725676860954303
],
[
0.5257270936944749,
2.2185493529999074,
-0.8121160987481638
],
[
-0.3671475170513582,
-0.03860470355519593,
-0.18358176547601673
],
[
-0.7108198285234053,
-0.13412836667557682,
-1.8304901062010497
],
[
0.12912406489218137,
-0.28462391945124815,
0.7366296023130137
],
[
-1.9691922306680674,
0.3698905989154849,
-1.8117086524621315
],
[
0.43511199453804,
0.2186934413682543,
0.40785233279372685
],
[
-0.9478664436259406,
-0.1662444227145499,
0.8091549720478238
],
[
0.4374122791230852,
-0.2407401389788599,
0.02087877948016252
],
[
1.342459095228754,
1.318875362478562,
0.09294333255606588
],
[
0.2418460995044641,
-0.9072898914727365,
0.13382286172354266
],
[
0.006779210696191046,
-1.8670124393927607,
-0.1168276586031146
],
[
-0.27508320478259185,
0.35181248875569254,
0.2168027861038655
],
[
1.9989469207237864,
-0.020017098288037705,
-1.298263194716389
],
[
-0.4408502527098391,
0.1530140481863846,
0.051872828439192865
],
[
-0.23272121835247772,
-0.15772435271289556,
0.49702688838541786
],
[
-0.42413500032882967,
-0.35371708169200305,
-0.5606670113181268
],
[
1.1290372993481688,
1.3506946974009097,
-0.10211090293044724
],
[
0.0851912086850982,
-0.1037237489914975,
0.09564540958259253
],
[
-0.9502112052214429,
0.42119308758816143,
-0.07104804453957707
],
[
0.06622131881909946,
-1.1564134584783294,
0.30129943776638474
],
[
-1.1714777443676068,
-0.6108873222165844,
0.14045715818346094
],
[
1.1961814814397302,
0.6111777058014048,
-0.6012512316399127
],
[
-0.5169651716149747,
0.22984797626558057,
0.26504863066897927
],
[
-1.5046403464358087,
-0.321986975625568,
1.0909826113752676
],
[
0.42142363605625294,
-0.3272260681321361,
0.3480765477708333
],
[
0.48684083392808486,
0.32596472787119424,
-0.5242501304106759
],
[
0.015255146550852474,
0.39754821901698856,
-0.3605660977567624
],
[
0.031495867734398705,
1.2549311169322293,
-0.04902820728811617
],
[
0.26551290045277265,
0.26977119664603283,
0.245013480347453
],
[
1.4547485232260213,
-1.4099580103908063,
0.6419970331719114
],
[
-0.9835281323793345,
0.44096900591958793,
-0.8219050003053325
],
[
-2.3335034586947496,
1.474396948050508,
-0.003238813452441492
],
[
-0.18519097337475557,
0.05057229017668286,
-0.16348417046584177
],
[
-0.23150178090487475,
0.5618218625410009,
1.091540670643271
],
[
-0.056605620455114386,
0.09557944646173086,
-0.9575294625902222
],
[
0.6929380838885806,
0.17573746847716873,
0.0648322945715154
],
[
1.321158114767592,
1.1993372702322729,
0.7714013535710349
],
[
-2.058738681551415,
-0.37754305020058393,
-1.6474060696290822
],
[
1.1930266450456986,
-2.4705966990785218,
0.48092357925901746
],
[
-0.9498261069652875,
-0.5430455191003776,
-0.4745082011208039
],
[
0.6247297379603485,
-0.12871266683143337,
0.0379128622289422
],
[
0.03187737408759894,
0.6555232281198248,
-0.05226112403320618
],
[
-1.0059616044674746,
-0.4244557463781761,
0.04778727284555393
],
[
0.33158694036615377,
0.23712760979303696,
0.6326195977039556
],
[
0.10671903686585252,
-0.5645596136946055,
0.1874390855693763
],
[
0.9104985084501067,
0.4857438069005125,
0.8485672578385896
],
[
-0.19835856307194685,
0.4059798520140637,
-0.4403898115680593
],
[
0.9971522529421338,
-1.326807408033923,
-0.45681583412701565
],
[
-0.17110251499969784,
0.7017102401703647,
0.23877315033439553
],
[
0.4218538671172684,
0.32409102802143713,
-0.10360430461254355
],
[
-1.3184758231398435,
1.1097977092718667,
0.9721268337489848
],
[
0.3994241502003996,
-0.0678321457953067,
-0.33745914930679644
],
[
0.7529984836824575,
-1.3054283036834846,
-0.28337622025812026
],
[
-0.40860260240805213,
-1.2892107421105838,
-1.7039373104816375
],
[
0.5360624896805869,
0.18183632377314693,
-0.3404250897013241
],
[
-2.1654412228750592,
0.16713987051559234,
3.027683690653709
],
[
1.918012108877204,
1.5733251229162484,
-0.9744096976046973
],
[
-1.2713613871885439,
-0.13027718274976577,
0.3739764021327367
],
[
0.956430236882659,
0.6382937431291427,
-0.7575233072384105
],
[
0.22741506610619117,
0.8333707218920949,
0.6872051074468088
],
[
0.3384180078006914,
-0.08811500680609,
-0.2918613263498719
],
[
-0.8244516703851354,
-0.8877443909947486,
0.737258756769283
],
[
-0.5722234393390627,
0.8670855965226226,
-0.7353151590322452
],
[
-0.44767198936010894,
0.09644228685890031,
0.3946022953180203
],
[
-0.11755839044227435,
0.25054434149839017,
-0.2884682107329792
],
[
1.5442681681729962,
-2.4305091654647,
0.2114463363316515
],
[
0.8451344925111208,
1.2239079055307966,
0.21552868370287817
],
[
-1.501588314658177,
-0.1768844392826502,
-0.567590483177326
],
[
-0.6345647764225215,
-2.024217870974172,
0.5587573026412437
],
[
1.2363588480022343,
0.4005728407654779,
0.17326172759617695
],
[
0.9858976019133467,
0.8668309033917119,
-0.9024997514607686
],
[
0.13928470119382902,
-0.30439111381231526,
0.31705862898398235
],
[
0.7616727769355435,
0.5821261334703082,
-0.021632850525115377
],
[
-0.2998525376218654,
0.18077273953899853,
0.22394179390948651
],
[
1.6910699385641756,
1.0998577872434014,
-1.3363249766976268
],
[
-0.39081428534600343,
-0.13908513016758772,
-0.5210699819853644
],
[
-1.3895056170028142,
-0.03876991204316567,
0.9130110935477755
],
[
-0.05579419597183797,
-0.414505644570199,
0.06970367145532043
],
[
-0.7123149009846035,
0.42725860893625983,
0.6716853981953345
],
[
1.0741568290653658,
-0.29606605692974314,
0.08337558881767154
],
[
-0.39359422231136165,
-0.8591785310196324,
-0.05178097912680621
],
[
-0.4006718575569433,
0.34164186315423534,
0.05466123903015903
],
[
0.6498002845160802,
-3.001830977296954,
-1.3526608479346844
],
[
-1.9851567073029714,
2.0188022799755725,
-0.40699329110604643
],
[
0.5090283096442875,
0.023214860643522836,
1.253537357903477
],
[
-0.24520255049982753,
0.3269200788174307,
-0.044385623738004025
],
[
2.1412200361958607,
1.0567654662603634,
-0.44964867614255244
],
[
-0.14905367585301216,
0.604925174202854,
-0.1298832353508752
],
[
-0.06859886469248369,
0.11416507073998651,
-0.1866440124079619
],
[
-0.7150095574661613,
-0.36162921939734843,
-0.1285950129616798
],
[
-0.05502578180531167,
-0.6795442995450618,
0.126073448106623
],
[
-0.15840588636612327,
1.2030380296161411,
0.7113983235423131
],
[
-0.1336233641680436,
-0.6243957481294239,
0.01964820713339837
],
[
-1.3906230389642118,
-0.785100874163369,
0.46569203314326396
],
[
-0.03247157823965864,
0.08022123406517248,
0.12785752997764743
],
[
1.1545460553432985,
1.9701600661982122,
0.5731503407812106
],
[
-1.1968265028551903,
0.2738472200911474,
-1.5584246060326201
],
[
0.8438573968576708,
-0.5997051813681364,
0.050839144076008015
],
[
-0.2017402553489865,
-0.6355669962600463,
0.2994487097687094
],
[
1.220534507284217,
-1.147759056748427,
-0.23779190503321823
],
[
-0.2157248369790348,
0.24932712449988678,
0.005091503391049137
],
[
-0.2620413044774471,
0.2707378348751922,
0.12198544076710328
],
[
-0.4521944183140919,
-0.23557023958467457,
0.4324797147166658
],
[
-0.9423292258952284,
0.5566412309761676,
0.23338936128264284
],
[
0.934934055543851,
-0.6056149937231261,
-0.48179121430240446
],
[
-0.21176745517698647,
0.6894309634488003,
-0.36592549452208284
],
[
0.3102758182214203,
-0.6535585878179742,
-0.19073802530037723
],
[
3.052515362057226,
-0.4528293633533073,
1.1131625604220958
],
[
-0.6119934487316433,
0.18186018543755172,
-0.44471527634658203
],
[
-2.070490125412572,
-0.1027965264549944,
-1.081593826038201
],
[
0.369753317472992,
-0.17861739368047344,
0.5886201797255182
],
[
0.4424615069048069,
0.18479654977660956,
0.7321034943796402
],
[
2.727816633036261,
0.5371948561351891,
-1.2542401735817141
],
[
-1.4536940003834191,
-0.2837735745225411,
0.1513283817351945
],
[
0.12234677259870505,
0.19295218040637815,
-0.46277968829464977
],
[
-0.3995564220267254,
-0.43558203585680905,
1.7426178331217133
],
[
0.837171646387919,
0.04246030116782014,
-0.412454526483563
],
[
0.4336262691879411,
0.5453261461801588,
0.8324476001114657
],
[
0.6927867913034237,
-0.3790161739578149,
0.05075651942348363
],
[
-2.38349270682992,
-0.1683157316496159,
-0.7861234345119472
],
[
0.45167852308873313,
0.07460557135082897,
-0.52833487782615
],
[
-0.9567355676818227,
-0.0574962219083059,
1.2473758892082565
],
[
1.0023775710450964,
-0.05743573643945094,
-0.20547576367280798
],
[
0.4499890388800838,
0.010535516682350941,
-0.7579127729220229
],
[
-0.31115195410180124,
-0.21335950357569833,
0.3241687382976455
],
[
-1.4254083142810872,
0.6626080335656238,
-1.1557677023554465
],
[
0.741529839592836,
-0.2554094733691026,
0.8634452654636987
],
[
-1.0795439106948275,
-0.3495374400100463,
-1.061257467442494
],
[
0.1814084464970226,
0.32212129919040006,
-0.03370229752790732
],
[
-1.7686403210370125,
-0.047986427537589076,
-0.5057156662592847
],
[
-0.0189419165611657,
0.5493445603999213,
-0.05708298435786265
],
[
-2.224392973658393,
-0.7307199477840629,
-2.5382508660823975
],
[
-2.3997967080916656,
0.5820698820931185,
1.7834188628827867
],
[
1.0738197534632663,
0.1402900476196081,
0.736015637252423
],
[
2.5290327668853076,
0.21277984118833004,
-0.3424964367323306
],
[
0.13198889593965837,
0.0808010542785797,
-0.43320284097343176
],
[
-1.5963000335578084,
-1.688203025845668,
0.20117958923020185
],
[
-0.8879627596464553,
0.08880844816184195,
0.624332065322711
],
[
0.21498126136567156,
0.28241494539314627,
-0.002843067380934709
],
[
1.0227798247332,
-0.0014224697621465928,
-1.0240585176950097
],
[
-0.30248183235419274,
0.3838119140730266,
0.7893627105579512
],
[
-0.19547957121918277,
0.041254921122237345,
0.021578359724601582
],
[
1.6226024395588632,
0.7564863683934572,
-0.09742743155169488
],
[
-0.37703253194510356,
0.10968919502521406,
0.0454541849346563
],
[
-0.6793572539198074,
-1.9461015573480827,
-0.15879729494269776
],
[
-0.3204716225183658,
0.07862325902658453,
0.49196391885375396
],
[
-0.06349283042129754,
0.2450743440545737,
0.01180669930161786
],
[
-0.7988083078267593,
-0.9100649848113823,
0.4675531776595094
],
[
0.5262785297111201,
0.6258032461869799,
0.186276726725098
],
[
0.34950046789985495,
0.8860004268701398,
-0.9322928367821679
],
[
-0.03527496597749261,
0.05191036654621348,
0.030919065263701594
]
] |
[] | null | null | null | null | null | null | 3.923261
| 1.295297
| null |
CO_1330936820241730516946110
|
13309368202417305169461108504890437986695287812387257709455593997423757988718548996504608254412457835768589637139378007008698662493142914993876799340367609
|
5838784412957341658078386182182045620076859585465466732741695386738474360102828199582502821156140685108842535479311250480934669366705415680813311971391400
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.3974863328,
-18.119847076,
-12.6462114035
],
[
13.5835382647,
-17.6332897655,
-10.9041365552
],
[
14.0507733756,
-18.8461419731,
-12.8215914897
],
[
12.4417763225,
-18.4612116428,
-12.8316411105
],
[
13.7364777078,
-16.8847723661,
-13.4305081699
],
[
13.1922710002,
-16.8929697515,
-14.4013196912
],
[
13.2679526151,
-15.6460587977,
-12.5797426862
],
[
12.274153371,
-15.9369737818,
-12.2054597263
],
[
13.9299805199,
-15.5996134965,
-11.718227041
],
[
13.4412261994,
-14.2031628528,
-13.207518284
],
[
14.4498155716,
-13.3812970612,
-12.5888239035
],
[
14.9664861622,
-13.8160456868,
-11.7617067498
],
[
14.6818049027,
-12.1291528397,
-12.9951523374
],
[
15.3973555132,
-11.4267491997,
-12.5243576988
],
[
13.9652793728,
-11.6374770654,
-14.0833004827
],
[
14.2869234517,
-10.5343077805,
-14.724650802
],
[
15.1563204132,
-10.219982259,
-14.4043165558
],
[
12.6440022006,
-13.6464470386,
-14.1392588847
],
[
11.8765706166,
-14.1506535897,
-14.7423597667
],
[
12.9719033761,
-12.3945205706,
-14.6065908578
],
[
12.4008693686,
-12.0436194809,
-15.4797347764
],
[
15.2086483541,
-16.8172868529,
-13.8736256722
],
[
15.9555962728,
-17.7790923771,
-13.6792750138
],
[
15.5554737454,
-15.6784441957,
-14.4862804603
],
[
14.9524663222,
-14.8397083077,
-14.567797016
],
[
17.0023091095,
-15.3688711931,
-14.6863951802
],
[
17.5879635464,
-16.0494468959,
-14.0436779589
],
[
17.3347377083,
-15.7875592079,
-16.1084267556
],
[
17.227283651,
-16.8773086495,
-16.1911269107
],
[
16.725303976,
-15.2733349335,
-16.8688002129
],
[
18.8097369609,
-15.5058990071,
-16.5243244424
],
[
19.098172154,
-14.5796498249,
-17.5067656181
],
[
18.3161418635,
-13.9316786135,
-17.9114389694
],
[
20.4368010033,
-14.3430849958,
-17.9290745948
],
[
20.6282242681,
-13.4643226482,
-18.5905985586
],
[
21.4726337245,
-15.1893740261,
-17.5083867046
],
[
22.6086335608,
-15.1276273413,
-18.2318775324
],
[
23.3160653872,
-15.7150938035,
-17.908439072
],
[
19.8966264568,
-16.2779471944,
-16.0962757955
],
[
19.6155212443,
-17.0370234056,
-15.3801240688
],
[
21.1945601844,
-16.1691019007,
-16.5225214617
],
[
21.925663103,
-16.8657656345,
-16.0907710835
],
[
17.3577481866,
-13.9230547947,
-14.4906369913
],
[
16.6733552961,
-13.0939392016,
-15.1022050478
],
[
18.4561756714,
-13.6777144641,
-13.7303570698
],
[
18.9357497295,
-14.4603951833,
-13.213833021
],
[
19.2083830161,
-12.4416447229,
-13.4527408834
],
[
18.5416007768,
-11.6153799303,
-13.713735119
],
[
19.4233905802,
-12.2670089589,
-11.9641995698
],
[
18.5494478222,
-12.5309991448,
-11.3227504486
],
[
20.1652544694,
-12.9757804537,
-11.6110857536
],
[
19.7243867017,
-10.7554932017,
-11.5679391406
],
[
20.6947553206,
-10.655086293,
-10.6832974582
],
[
19.0631536939,
-9.7972886837,
-12.0809496917
],
[
20.4971876424,
-12.2071241051,
-14.2457625094
],
[
21.5629594884,
-12.6495853251,
-13.841643965
],
[
20.3737671424,
-11.4988691078,
-15.4131262359
],
[
19.2333812255,
-10.6789403332,
-15.9266146487
],
[
18.4125400438,
-11.3507218957,
-16.2611060646
],
[
18.8557009564,
-9.9404985544,
-15.1980799727
],
[
21.5981478407,
-11.078669307,
-16.0864758136
],
[
22.2797239162,
-11.9491385621,
-16.11631781
],
[
21.0929958973,
-10.5288544779,
-17.4377684325
],
[
21.0000556151,
-11.4250520359,
-18.0999036731
],
[
21.8114403316,
-9.8665431179,
-17.8932862417
],
[
19.7558286691,
-9.9062560736,
-17.162750466
],
[
18.9918752647,
-10.0309864262,
-17.9385008871
],
[
19.7158094667,
-8.7925149783,
-16.9226504794
],
[
22.4171949356,
-9.9688002275,
-15.2644080118
],
[
23.5044146008,
-9.6284358213,
-15.6987991133
],
[
21.7990947365,
-9.4457079345,
-14.2212019039
],
[
20.9462439571,
-9.9568983554,
-13.7863024432
],
[
22.5067872427,
-8.4167869587,
-13.3725836648
],
[
22.9762724067,
-7.7947892635,
-14.0883841109
],
[
21.5855866331,
-7.5286897752,
-12.5161392213
],
[
20.7720617119,
-7.0434442351,
-13.0722751534
],
[
21.0808245688,
-8.1358611658,
-11.8053002081
],
[
22.3342050919,
-6.4543387271,
-11.6516095544
],
[
22.8722652249,
-6.9525874406,
-10.8336417971
],
[
23.169068748,
-6.0120051878,
-12.2110762487
],
[
21.2699327986,
-5.141500585,
-11.1422803825
],
[
21.865505671,
-4.1874952617,
-10.6600284092
],
[
20.0848691781,
-5.4277682902,
-11.2386631282
],
[
23.6171348234,
-9.0684029797,
-12.5507291646
],
[
24.7770090036,
-8.802848273,
-12.738208577
],
[
23.2054944874,
-10.1315296642,
-11.6796049059
],
[
22.2027022857,
-10.1592908097,
-11.4546466258
],
[
24.2036047858,
-10.8645926647,
-10.8652266008
],
[
25.0833399689,
-10.2139959312,
-10.7406623475
],
[
23.6335124554,
-11.3814183465,
-9.4985646054
],
[
24.4911374062,
-11.716866009,
-8.8780581384
],
[
22.8718080328,
-12.5171341025,
-9.8874016534
],
[
22.031029405,
-12.0791082053,
-10.1954097825
],
[
22.8916220816,
-10.3039759391,
-8.7451521504
],
[
23.3705544309,
-9.3258525105,
-8.6787184593
],
[
21.9605304764,
-9.9544814929,
-9.1935730144
],
[
22.7480450109,
-10.7008244612,
-7.7338455401
],
[
24.8098908133,
-12.1346132192,
-11.5024615924
],
[
25.7801349089,
-12.8034305312,
-11.0540028082
],
[
24.1004949761,
-12.632020099,
-12.6159274702
],
[
23.3003064731,
-12.1146875294,
-12.9412152139
],
[
24.2631535524,
-13.9622092543,
-13.1896860212
],
[
25.3235198539,
-14.2779770579,
-13.1582121895
],
[
23.9725679724,
-13.9298546061,
-14.2384278318
],
[
23.6168328509,
-15.1701329175,
-12.6287934492
],
[
23.9483117667,
-16.2713956106,
-13.0538732919
],
[
22.6278194824,
-14.9353940179,
-11.753971334
],
[
22.5445319653,
-13.9470300066,
-11.4648276784
],
[
21.9912375781,
-15.9927010345,
-11.0414693291
],
[
22.7011855917,
-16.832838343,
-11.0217087493
],
[
21.6358469316,
-15.6585032414,
-9.5663802436
],
[
21.1989510804,
-14.6843440768,
-9.3475200448
],
[
22.8803412222,
-15.3940606775,
-8.8963528255
],
[
23.1648663741,
-14.4998873039,
-9.2139402761
],
[
20.8471779284,
-16.6233565639,
-8.7236096697
],
[
19.8336020896,
-16.8294280823,
-9.0468475043
],
[
21.3794329586,
-17.595618085,
-8.6956068988
],
[
20.9225253903,
-16.1592304791,
-7.7467879941
],
[
20.6902421098,
-16.4530987102,
-11.7427043003
],
[
19.6614167409,
-15.7398789441,
-11.7563971514
],
[
20.7358405483,
-17.723924203,
-12.2201824498
],
[
21.5706931591,
-18.1818785441,
-11.908672284
],
[
19.5507160898,
-18.559603267,
-12.5199384777
],
[
18.9486719219,
-18.0295941585,
-13.2316519171
],
[
20.0792526144,
-19.9180675704,
-13.044555791
],
[
20.8087994528,
-20.3515425673,
-12.3871318433
],
[
19.1916281939,
-20.5933848509,
-13.1277402271
],
[
20.5357447678,
-19.8477446221,
-14.4454372359
],
[
21.8468817887,
-19.8588078795,
-14.9271452035
],
[
22.7341327294,
-20.025684774,
-14.3223062958
],
[
21.831206069,
-19.7754975845,
-16.3356891247
],
[
22.6109292574,
-19.5875037228,
-16.9153582381
],
[
20.5316615167,
-19.6633180445,
-16.7628489244
],
[
19.7182877579,
-19.6605237103,
-15.5997024625
],
[
18.3800871742,
-19.4309486996,
-15.7247479029
],
[
17.6933727482,
-19.4078929977,
-14.854122149
],
[
17.8564281356,
-19.2862865571,
-17.0267708287
],
[
16.7509232458,
-19.1528245526,
-17.1056669795
],
[
20.0488071198,
-19.4212118488,
-18.0335287002
],
[
20.725949644,
-19.2899544229,
-18.8894841389
],
[
18.6847120088,
-19.2940355465,
-18.1521433937
],
[
18.1887844715,
-19.0969862675,
-19.1384751439
],
[
18.880992353,
-18.7808993729,
-11.1820357102
],
[
19.4548549346,
-19.0091591039,
-10.12816346
],
[
15.3465749977,
-18.4892998791,
-10.2989324446
],
[
14.998355953,
-19.629815458,
-10.5689407795
],
[
14.4960523075,
-17.4465785594,
-10.1238852369
],
[
17.5446183377,
-18.7107120761,
-11.355800942
],
[
17.041053866,
-18.5744009269,
-12.2597189759
],
[
16.7840483367,
-18.1251567937,
-10.1735296379
],
[
17.1527873209,
-18.63910125,
-9.2670125556
],
[
17.1781567561,
-16.5897585728,
-10.0937664914
],
[
18.2622736727,
-16.4775313895,
-10.3387868371
],
[
16.6074577357,
-16.1365441191,
-10.9168135305
],
[
16.6824649093,
-16.0203167701,
-8.7539672481
],
[
16.850704747,
-14.6652919649,
-8.5726711959
],
[
17.305144709,
-14.0610503171,
-9.3562025468
],
[
16.5138733284,
-14.0829184744,
-7.3407154341
],
[
16.8124775948,
-13.0449384491,
-7.1938892099
],
[
16.2557150387,
-14.8631617376,
-6.2312043021
],
[
16.1921528741,
-14.4206761015,
-4.9431449823
],
[
16.8213917394,
-13.695646432,
-4.8424823753
],
[
16.1967424722,
-16.7801647898,
-7.6869061819
],
[
15.879391495,
-17.8302540837,
-7.8448159726
],
[
16.002098277,
-16.2478757965,
-6.4099492578
],
[
15.7105576352,
-16.8678990908,
-5.5705784593
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_140490",
"chig_aimd_train_dir14_file1493_ix72_296072"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880936228619450364077620
|
4880936228619450364077620106011259941893599682398112779949590925201156808230799805582942590160858133096444324088647762602685497371299891468602501690079874
| 2025-04-17T18:26:41
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.180611
|
[
[
-1.082424665845406,
0.9197843014122096,
0.4045159202630318
],
[
2.7663068827807,
0.33093730117848524,
2.538840302799626
],
[
0.32763620902684976,
-0.40683076566073867,
-0.2747994907084859
],
[
0.14844609730472147,
-0.3780559059141238,
-0.26013963132285695
],
[
0.3750190009459831,
-1.3156213296979171,
-0.5474076430581525
],
[
0.015744050802413676,
0.274659950720953,
0.45903109401528924
],
[
-0.33639349428617155,
0.05812938188059808,
-0.16525794738497873
],
[
0.33319052095026275,
-0.10878408173985572,
-0.23875737589391716
],
[
-0.33350891049357945,
0.7497309785445918,
0.17994928490196074
],
[
0.2922705828745398,
0.18060941407894165,
0.43396591626602005
],
[
-0.10394476531106463,
0.13659240938171674,
0.591509446597645
],
[
0.21610144528275066,
0.632005338760396,
-0.6816749265805222
],
[
-0.19396816920523136,
1.1848819370662802,
0.9831564466153504
],
[
0.3142827301883102,
0.1988335432572794,
0.03598497906733342
],
[
0.18652202376441468,
0.04676022533942043,
-0.5814392255683406
],
[
-0.05277150351061781,
0.16332770227506305,
0.9958472928293948
],
[
-0.02549760749027539,
-0.3498722733939375,
-0.4187927276887344
],
[
-0.6917329596300265,
-0.9814193370388813,
0.49801847945556166
],
[
0.3933874130564378,
-0.021828742571966195,
-0.39613913725676597
],
[
-0.02785560470393973,
-1.262370198297234,
-0.5367065723032293
],
[
0.040570644561298386,
0.6832137440658932,
0.31757791746917835
],
[
1.3887713993851045,
1.0603748416465462,
-0.8722291416894434
],
[
-0.4652590618956758,
0.06000433617525087,
0.30044935678812207
],
[
0.4574442593181396,
0.9027096056697884,
-0.6208726654906017
],
[
-0.1532340604058074,
-0.9255339230588124,
-0.43510704478692214
],
[
0.20444049832809513,
-0.6500709262403399,
-0.24569205340188124
],
[
-0.34932475037460264,
0.27503986248693224,
0.1696964319342151
],
[
-0.01770613323397788,
0.5444300997286239,
0.163622243759668
],
[
-0.11583894377647362,
-0.3163771034941705,
0.2640806862932907
],
[
0.34996292812647767,
-0.1380675767140381,
0.34246142384193307
],
[
-0.33031600537049965,
0.5706026421110161,
0.4640747108092127
],
[
0.07453076452950938,
-0.5784381797647029,
0.608500714951654
],
[
0.20848418376205835,
0.21020050928188208,
0.2820078902696077
],
[
0.20397456048633847,
-0.36934493171267685,
-1.2914908521740305
],
[
0.07380078916688111,
0.06054456654313123,
0.0734195467641253
],
[
-0.1064917428795296,
1.2446914097850719,
2.4735398417738383
],
[
0.041281310724403775,
-0.42630261308017453,
-1.076592258999101
],
[
0.5793183075554136,
0.1375085459995535,
-0.04485267996772627
],
[
-0.9816865256382545,
-0.5390562754864333,
0.22283494629269798
],
[
0.08896134349763568,
-0.32977717366786097,
-0.892445944339514
],
[
-0.7879914145283619,
0.6560682504127839,
-0.06399796082234507
],
[
-0.04478892369027117,
-0.21568243891847022,
-0.6155428121270878
],
[
-0.130028840756353,
-1.7711011010979683,
-0.049477576116922564
],
[
-1.0065321592039405,
0.8706806369506479,
-0.5798118486271534
],
[
0.8745930220047663,
-2.0035492178168894,
0.2591759700193286
],
[
-0.5268865327570328,
0.7139000730660671,
-0.07079308473708316
],
[
0.1984235955634065,
2.225679095328587,
0.3229589255172794
],
[
-0.5259836235939425,
0.46376471869962305,
-0.4596983743445174
],
[
-0.3635657448951586,
-0.011427037880390081,
0.10314232330631486
],
[
0.4054829884320904,
-0.006868232745569763,
0.1269413525427316
],
[
0.09481267586292043,
-0.20849655133700642,
0.3711592672026832
],
[
0.9243596048103764,
-0.3000917120993266,
-0.9485648428962263
],
[
0.7921356596393783,
0.45027541694888146,
-0.13674106518356785
],
[
-1.8522553591671442,
-0.07367992707471528,
0.8650009621718205
],
[
0.03121134548212793,
-0.07586891709092086,
0.7169249750918323
],
[
0.5406977914637988,
0.143320702132379,
-0.545387287443417
],
[
-0.590913370302227,
-0.6586884973592582,
0.5438765140124827
],
[
1.335795339722326,
1.074044043312572,
-0.45391910861397955
],
[
-0.8927636427136256,
-0.9641373177463406,
-0.01186643373621855
],
[
-0.15118940230221364,
-0.03929726598317931,
-0.03796739928881224
],
[
-0.7306051320618716,
-0.15679793019114155,
0.13223671547445948
],
[
0.4279076385888814,
-0.2538868140047529,
-0.33035807961557057
],
[
0.3880493309697903,
1.10970473068696,
-0.09545087266276571
],
[
-0.13268013317314237,
-0.3578001909820384,
-0.16386507816854945
],
[
-0.1412737909260224,
-0.11254095100170634,
0.07372363400294761
],
[
0.3482397970390093,
-0.6721593389057208,
1.1937241218499979
],
[
-0.2821548480809709,
-0.4173173644344336,
-0.12278049488054743
],
[
0.49249708514582236,
0.549176919214041,
0.06102323387127007
],
[
-2.0736428175493846,
-1.224699808565739,
-0.8597150171007957
],
[
1.5058578981343602,
0.5931527013825776,
-0.11270243697206794
],
[
0.12506453971041337,
1.480357449775384,
1.122043758169957
],
[
1.1216542162944636,
0.44501718939566104,
-0.48095267095181615
],
[
-0.2979620592314858,
0.6882505961092511,
0.04149849023854145
],
[
-0.26417857109109755,
-0.18763224015079308,
0.14929766130352243
],
[
-0.041967698888898224,
-1.4710815154984376,
1.5148083815133164
],
[
0.07834848661392628,
-0.4315546473219358,
-0.18129841997877164
],
[
0.9897149294326663,
0.42303837330863187,
0.13155767982646885
],
[
-1.2461831053132644,
1.1891720950714362,
-2.0768119371999405
],
[
-0.2673370565319951,
0.4336096702424662,
0.10683396687586505
],
[
0.5991458486072669,
-0.5457035871522871,
0.3459069213769226
],
[
2.549090304014116,
-2.3264419788490502,
1.991977072499386
],
[
-0.3090859405024556,
0.6373201333428838,
-0.056861554425227966
],
[
-1.9519461467319106,
1.8182108975079505,
-2.174903639501569
],
[
1.1846445558191578,
0.7778300326347372,
-0.43797119554974856
],
[
-0.5345827399508589,
0.08040591229984266,
0.0841352381967594
],
[
-0.38417451395521707,
-1.3773416893466068,
1.542742918284697
],
[
0.9518914239531509,
-0.01805170967307154,
0.16478970201768722
],
[
-1.676448243147446,
0.7575100852259413,
-0.14592900600152708
],
[
0.010243021493975019,
0.369068801451856,
0.5597824263023852
],
[
-0.021703861358084567,
-0.10499357648374041,
0.1118668623836949
],
[
-0.005677704674479069,
0.44410330588058705,
0.5556435499978315
],
[
0.39681093467607415,
-0.15017639315013012,
-0.28745835265939734
],
[
0.14564422251995043,
-0.2052108009648115,
-0.14331371424844794
],
[
-0.35851155919890326,
-0.0079273733603804,
0.6162807332144353
],
[
-0.4504599945014234,
0.35483111855697924,
-0.6947732660214202
],
[
0.6332245421900792,
-0.1807984270874055,
-0.27039554557153034
],
[
0.35503423250568095,
-0.14220172367970074,
-0.362030326111902
],
[
-0.845179287894794,
0.23091326121135552,
-0.7340342918806922
],
[
0.8567466684986048,
-0.6153363375722122,
0.20810235903564162
],
[
-1.2687106090669504,
-0.9653834305156632,
-1.1952690618972244
],
[
0.17884682648173789,
0.9263689506983265,
0.8636530189537175
],
[
1.31492116168754,
-0.354779245491801,
0.29893958201505494
],
[
-0.033439166146190295,
-0.6136467037009398,
-0.35577239033208674
],
[
-0.20961912985605566,
-0.013556764218973207,
0.36031061821679544
],
[
0.4085386692565879,
-0.5669521421571347,
-0.5588974739329323
],
[
1.1860304480362105,
-0.6735684859732699,
-0.7032286463950788
],
[
-1.288499920842578,
3.6495961930018757,
1.3874283297262384
],
[
0.22264777549506798,
-0.7516724537935199,
0.28021420550045534
],
[
0.3574455449879828,
-1.0060324846857909,
-0.17013019775427513
],
[
-0.8149117013084562,
0.5086223266493584,
-0.07916781328370417
],
[
-1.6498944556411594,
0.33340457931842343,
-1.0537611632538186
],
[
-0.5800600464002201,
-0.03916597376675033,
-0.2850353392811049
],
[
0.449656153831432,
-0.5289843156495618,
-0.2491211397499595
],
[
-0.07814641486130933,
-0.054838518488969173,
0.04785235431750841
],
[
1.6521232967321977,
0.6295207106407287,
1.5176416854489454
],
[
0.821239154016148,
0.227058411911847,
-0.16310402196080415
],
[
0.1323021643001253,
-0.20450534578212978,
-0.02351705124873924
],
[
-0.113146496859461,
-0.3307597087887358,
-0.09305093726096063
],
[
0.15838817447495998,
-0.40033876570175764,
1.2445473363806272
],
[
0.7824777264831447,
-0.74165843516091,
-0.3847781250834254
],
[
-0.45403499102250294,
1.876179587990659,
0.5344514722246774
],
[
0.21360736936985567,
-0.0762092090788486,
-0.10286375762644481
],
[
-0.4374037401901507,
-0.06736529365097965,
-0.485772523076184
],
[
0.23886736431622768,
-0.54279775126721,
-0.21788849863712895
],
[
-1.266568871622576,
-0.4358312295666044,
0.302538195298065
],
[
0.39413035464450674,
0.5570728634235632,
-0.09622468284714066
],
[
0.11446500824244009,
-0.010237712552561664,
-0.1617938372619485
],
[
0.8902795615428174,
-0.9911493640412476,
0.3789946524726082
],
[
-0.7653981707871798,
-0.7987487094490886,
0.5737095946290607
],
[
-0.13324186597825918,
0.541849083437381,
0.39542636493238226
],
[
0.34447124592913836,
-0.9350726730653979,
-0.5728308791092845
],
[
0.19540165413644062,
0.2944796276822453,
-0.058719526093862946
],
[
-0.22917681287156677,
0.8499953086560097,
-0.5370582440927923
],
[
0.06602966358505262,
0.13438032778333087,
-0.24356449581076428
],
[
-0.3708192636554473,
0.06913495348741115,
-0.5382880218670846
],
[
-0.11933692663282698,
0.060148801423654225,
-0.04699122279538129
],
[
-0.07243070132283143,
-0.981280771218968,
-1.3177657093678745
],
[
0.33952705409747075,
-0.3532849893721835,
0.3453416320436524
],
[
0.23414717933545126,
0.7070995612968961,
0.658548883900983
],
[
-0.12095580273702028,
0.769774480040489,
0.18986507859443832
],
[
0.2220831991001116,
0.5586534041271254,
0.1580203309586826
],
[
-0.32017850146811133,
-0.18780767467763076,
-0.021205321554732134
],
[
1.2360124797118073,
0.5389252934798051,
0.45976636471363785
],
[
-1.2100032600683333,
-0.8150522481172721,
-0.7227996602686032
],
[
-0.6077899698755291,
0.27282901900661044,
-0.8896128608161116
],
[
-2.575572182711695,
-1.3293229237978665,
-2.7116700224312797
],
[
1.1694354781448446,
-0.04645139243487548,
1.29008569973795
],
[
0.25626899669831565,
-0.11900275448561613,
-1.257686416708681
],
[
0.5922887616454128,
0.15921371078302865,
0.10826149523467356
],
[
-1.2276582059640608,
1.241571980846535,
0.761656983447095
],
[
-0.1781708602780908,
0.22755796397875955,
-0.26107689486080304
],
[
1.54914170836199,
-0.07107153068685472,
-0.22874336542472323
],
[
0.09341951004238347,
-0.3509884245836078,
0.6475966901489953
],
[
-0.46184077030443343,
-0.2813058065776544,
-0.4552905461427761
],
[
1.6152811181880176,
1.2290127425009976,
2.341718706750159
],
[
-0.3297026552872332,
-2.2414572011806104,
-0.45750951766410325
],
[
-0.33626083877930274,
0.23425459900292106,
-0.21881529939714867
],
[
0.8070322172663401,
1.3773058900471533,
0.13110114623972222
],
[
0.14392202206188404,
0.496957798676302,
0.5911750349902372
],
[
-0.6338356146803353,
-1.7990378501550324,
-0.3786316988423994
],
[
-0.19001823515953786,
1.0260812624694382,
0.2308162852738419
],
[
-0.16579931790993352,
0.35287759410631975,
0.10100644175221302
],
[
-1.9252187859575904,
-0.41204685910383904,
-0.5937177104385717
],
[
-0.06133404504357899,
-0.08372770687396545,
-0.35513194587175584
],
[
0.9723041240923495,
0.3212011706622335,
0.5022935079300883
],
[
-0.2091535947428122,
-0.2944072290685889,
-0.21610967944816165
]
] |
[] | null | null | null | null | null | null | 4.111538
| 1.085825
| null |
CO_3840566296224775919589750
|
3840566296224775919589750446385743928165260822527236943233438512561407248493026285107718411204249815170138524401590034876425621307532151568581742280737207
|
1913404205989662237279585565222620451818581500978468373577761203491923278464412848302316807327209879034141665077146857460968656722027016115917386566420229
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.7152695843,
-17.4228922158,
-11.4046106617
],
[
15.4494284199,
-16.8011573818,
-8.7171077611
],
[
13.7019879445,
-17.4266564702,
-11.2059317309
],
[
14.9628617904,
-16.4752132618,
-11.0579744904
],
[
14.9323973176,
-17.3304148924,
-12.8570531215
],
[
15.4452591319,
-18.2468446417,
-13.2088106163
],
[
13.6507459524,
-17.2724484569,
-13.7342968773
],
[
13.0160358326,
-18.1304514486,
-13.4548302734
],
[
13.0734523078,
-16.4203757539,
-13.4151063996
],
[
13.8187758622,
-17.1614999855,
-15.2623362157
],
[
14.0909356048,
-15.9148448975,
-15.8222269379
],
[
14.1653117807,
-15.1372756966,
-15.0619678889
],
[
14.2034957267,
-15.7325473927,
-17.1978631497
],
[
14.2992159769,
-14.7428902772,
-17.6222142057
],
[
14.0911998153,
-16.790737095,
-18.065151996
],
[
14.2707768922,
-16.4880694812,
-19.4089835219
],
[
13.995959427,
-17.2634431916,
-19.9019427784
],
[
13.6771067246,
-18.2029928776,
-16.1592938546
],
[
13.3269788039,
-19.1539531802,
-15.739439906
],
[
13.8085808054,
-18.0402545218,
-17.536989466
],
[
13.6995406424,
-18.9363671122,
-18.1835795666
],
[
15.8990293467,
-16.1747283582,
-13.0570287819
],
[
15.9480698528,
-15.1833828125,
-12.3432968262
],
[
16.7673564421,
-16.3872740367,
-14.0904925042
],
[
16.5980529927,
-17.2237236475,
-14.5983467898
],
[
17.7262252635,
-15.505202938,
-14.8540599742
],
[
18.7500202238,
-15.8450833738,
-14.5890648542
],
[
17.5495381529,
-15.7905015012,
-16.381956519
],
[
17.3569757558,
-16.8539799672,
-16.5442127083
],
[
16.6478997461,
-15.2558830033,
-16.7314060537
],
[
18.6832947328,
-15.4800291319,
-17.3825560537
],
[
18.2506226561,
-15.5585805247,
-18.7143869623
],
[
17.2066498773,
-15.7783925105,
-18.9684445484
],
[
19.1573690007,
-15.482602597,
-19.7386546979
],
[
18.8197368204,
-15.5458661079,
-20.7732259414
],
[
20.5227781663,
-15.3649891439,
-19.5216239694
],
[
21.3097754731,
-15.1422356582,
-20.5912099885
],
[
22.2136088279,
-15.1624297722,
-20.2732272092
],
[
20.043703729,
-15.1615540721,
-17.1224534845
],
[
20.3283764126,
-14.9034876619,
-16.0754253167
],
[
20.9822984383,
-15.1923435693,
-18.1719147774
],
[
21.9973757573,
-14.9071270952,
-17.875822446
],
[
17.5884083006,
-13.9723726151,
-14.6297614653
],
[
16.722230582,
-13.362316362,
-15.2199475314
],
[
18.5435608184,
-13.4762452968,
-13.8594994766
],
[
19.2143159889,
-14.1370267159,
-13.4283185928
],
[
18.8202871547,
-12.1009918451,
-13.784919234
],
[
18.1035017848,
-11.6302126711,
-14.4265322944
],
[
18.5841677125,
-11.633875597,
-12.3407905279
],
[
17.5091454414,
-11.8091390732,
-12.1576869388
],
[
19.1572841849,
-12.3310862639,
-11.7314122524
],
[
18.9559127936,
-10.212256088,
-11.8431275876
],
[
18.1545552942,
-9.7212424081,
-11.0461499994
],
[
20.1178590588,
-9.7951306429,
-12.3020442052
],
[
20.2295796923,
-11.9307821887,
-14.3424087026
],
[
21.1225783083,
-12.5163172229,
-13.7071364716
],
[
20.4072010322,
-11.2527446055,
-15.5092406766
],
[
19.3447364262,
-10.6129782771,
-16.3350903482
],
[
18.6325969799,
-11.3144962372,
-16.6931398218
],
[
18.8721006793,
-9.8058370113,
-15.7696044938
],
[
21.7410443923,
-11.1796637778,
-16.1139385371
],
[
22.2318762762,
-12.0998453736,
-15.8104401424
],
[
21.37749173,
-11.0404683454,
-17.5986182171
],
[
21.0875062245,
-12.0027021234,
-18.004106536
],
[
22.2240272386,
-10.6337795642,
-18.1686564544
],
[
20.1655812934,
-10.057598582,
-17.5564881831
],
[
19.6169907159,
-9.9217993344,
-18.4833718087
],
[
20.4957693792,
-9.0751673418,
-17.2603426557
],
[
22.5602857382,
-9.9995392185,
-15.5535788971
],
[
23.6353951585,
-9.785892661,
-16.0689329744
],
[
21.8819663255,
-9.3096776502,
-14.6335728786
],
[
20.9980408075,
-9.6455904899,
-14.1787250131
],
[
22.642130128,
-8.2458376274,
-13.9242867502
],
[
23.3466602697,
-7.810973007,
-14.6530464595
],
[
21.7232762702,
-7.1008253965,
-13.3762127196
],
[
21.1346331838,
-7.4417666833,
-12.5105396624
],
[
22.2882404489,
-6.2792773117,
-12.9769862539
],
[
20.8611176197,
-6.4892970195,
-14.3940297317
],
[
21.1993636109,
-6.8500113335,
-15.3908669621
],
[
19.7634918284,
-6.6742059904,
-14.3847618347
],
[
20.8922247882,
-4.8670426093,
-14.432345894
],
[
21.6532883888,
-4.3578391033,
-13.5724069582
],
[
20.2317956845,
-4.4148114846,
-15.3358395965
],
[
23.5097421925,
-8.9704616827,
-12.8916439138
],
[
24.7326690176,
-8.8051313079,
-12.8079444127
],
[
22.8397500578,
-9.8453425835,
-12.1227788886
],
[
21.7851322794,
-9.8944886706,
-12.174410484
],
[
23.5495311696,
-10.4362987236,
-10.9479529368
],
[
24.2488184533,
-9.694136701,
-10.5874267279
],
[
22.4366289891,
-10.9040425471,
-9.8996369556
],
[
21.8348344386,
-11.6298390345,
-10.5174210592
],
[
21.6388412613,
-9.860364802,
-9.3569703437
],
[
21.0901959518,
-9.4501542873,
-10.0549415814
],
[
23.0295879877,
-11.6034379543,
-8.6657423533
],
[
22.3167764117,
-11.7679613498,
-7.8380501115
],
[
23.364771273,
-12.6072528226,
-8.8828266535
],
[
23.802538029,
-10.9811764661,
-8.2053408906
],
[
24.3928003866,
-11.6551143244,
-11.1899173393
],
[
25.3127665738,
-11.9254894289,
-10.445216195
],
[
23.9159140325,
-12.47371478,
-12.1801530191
],
[
23.1878258608,
-12.2327891036,
-12.8718577857
],
[
24.4167696833,
-13.793241602,
-12.4232265873
],
[
25.2188301017,
-13.850846202,
-11.6593753073
],
[
24.8752962371,
-13.8979192308,
-13.4250396238
],
[
23.4863543252,
-15.0183339762,
-12.2256313737
],
[
23.686750059,
-16.1098626875,
-12.7329737844
],
[
22.4707098811,
-14.8967637664,
-11.373682821
],
[
22.1707311494,
-13.9159105311,
-11.2178515761
],
[
21.729865758,
-15.9229987406,
-10.7269997353
],
[
22.4235547471,
-16.8072506394,
-10.7976565469
],
[
21.5965214318,
-15.6541629158,
-9.1802363413
],
[
20.8901967652,
-16.3498039178,
-8.7187870579
],
[
21.2682566965,
-14.3001470984,
-8.8500443618
],
[
20.4633711376,
-14.0422475025,
-9.3286274299
],
[
22.912307224,
-15.9218359502,
-8.6242007807
],
[
23.621774862,
-15.4341402656,
-9.2698587787
],
[
22.9703868148,
-15.4318004917,
-7.6436431148
],
[
23.1695375786,
-16.9693291323,
-8.5160785786
],
[
20.4259972723,
-16.2394617038,
-11.4963786866
],
[
19.5089329746,
-15.4385633277,
-11.7056859791
],
[
20.3972437289,
-17.5924667628,
-11.7662598716
],
[
21.1678344131,
-18.144800351,
-11.4334004689
],
[
19.4146752741,
-18.226224356,
-12.5746948837
],
[
19.0756491599,
-17.4764436433,
-13.3143601144
],
[
20.1272631915,
-19.4976162022,
-13.0836719157
],
[
21.176923601,
-19.3287162209,
-13.2865161122
],
[
20.0864978499,
-20.1896407226,
-12.223835832
],
[
19.5349433231,
-20.1849666415,
-14.2568162712
],
[
19.2598464182,
-21.5148639501,
-14.2874151631
],
[
19.2201791707,
-22.3002665621,
-13.5425155697
],
[
19.0585037167,
-21.9330124316,
-15.570477338
],
[
18.803882163,
-22.8824416711,
-15.8175452961
],
[
19.4258463407,
-20.94315354,
-16.4369135459
],
[
19.6760080988,
-19.8032596464,
-15.6163484776
],
[
20.0511168649,
-18.5657975783,
-16.1449365542
],
[
20.2772823544,
-17.7201911567,
-15.499490394
],
[
20.0797563613,
-18.4763573336,
-17.5172323028
],
[
20.2004668743,
-17.5353838111,
-18.0596179661
],
[
19.6083312029,
-20.9326962445,
-17.8405979338
],
[
19.5897704044,
-21.8688026476,
-18.4299422927
],
[
19.9349415327,
-19.6658107355,
-18.3327727128
],
[
20.1960557484,
-19.5240061738,
-19.3813494104
],
[
18.1143785175,
-18.6340618961,
-11.8408258897
],
[
17.2627597574,
-19.2829968744,
-12.4020825616
],
[
17.2604466138,
-17.5271002027,
-8.522997824
],
[
16.2839698632,
-16.6947234575,
-8.0371371141
],
[
18.3973762171,
-17.2861608498,
-8.2399507383
],
[
18.0758159027,
-18.2832216961,
-10.534910583
],
[
18.7597734551,
-17.6445469006,
-10.1883590939
],
[
16.9985545019,
-18.6058490718,
-9.6645988948
],
[
16.0584885035,
-18.3781108967,
-10.1595784535
],
[
16.9147912385,
-20.0939356794,
-9.2640441214
],
[
17.1228938084,
-20.1343615873,
-8.2059387255
],
[
15.9168088248,
-20.4735387209,
-9.3924449239
],
[
18.0278918918,
-20.9112511737,
-9.9512000873
],
[
17.8883803943,
-21.9010414274,
-10.8693845671
],
[
16.9062985076,
-22.1485906876,
-11.2435384632
],
[
18.906305731,
-22.8568927072,
-11.1703424536
],
[
18.7059409806,
-23.7030548783,
-11.857143532
],
[
20.1993123249,
-22.5802395546,
-10.6696969371
],
[
21.2706089504,
-23.4705312875,
-10.8124539095
],
[
21.0176619743,
-24.2248557427,
-11.37086287
],
[
19.3709477668,
-20.6708184363,
-9.432714061
],
[
19.5313372208,
-19.8973345828,
-8.6723327846
],
[
20.4049777196,
-21.4790098807,
-9.8345187225
],
[
21.4039937882,
-21.2867288214,
-9.4278833914
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_122834",
"chig_aimd_test_76172"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880785694267275130975913
|
4880785694267275130975913767937982000155282564059176347009290859511900062602102057601284138529868450190197396066451094285955183961504025996532930807418710
| 2025-04-16T20:19:02
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.690873
|
[
[
-1.2722213186885474,
1.637539430584319,
1.5206757985288801
],
[
-0.2787578357935996,
-0.11797134227316435,
0.03610066827501602
],
[
0.1369844574258628,
0.19782595733443054,
-1.023646994461886
],
[
0.7339255633455546,
0.09110816402891932,
-0.649123627143228
],
[
-0.4437905028348212,
0.12919805537192025,
1.1534409138804136
],
[
-0.04887945896755256,
0.33391388122494847,
-0.09449726596637338
],
[
1.2764311024228032,
-1.9428897158214684,
0.5444732678714129
],
[
0.3995082660368781,
0.04940978166978146,
0.21846199764556268
],
[
0.22334911631618282,
-0.0012359602011969772,
-0.26732950809351197
],
[
-0.9082413294216627,
0.3819985717986102,
-0.18392732014600158
],
[
1.1094860735945613,
0.16220976601846956,
1.1846701562911297
],
[
-0.030051770362639948,
-0.04095159308108512,
-0.19304073986219447
],
[
0.41811075048991453,
0.597414589478793,
-1.1458839854448144
],
[
-1.3860456702218455,
0.47336825085291667,
-0.26430277474146713
],
[
-0.3267542390253052,
-2.0978073800554053,
1.333193735296417
],
[
-0.924633696938384,
1.2859212365671175,
-0.44588045701159107
],
[
0.5993064910246618,
-0.2275698798446996,
0.025713744808328335
],
[
1.393708913542642,
-0.859664474672394,
0.16328036262679643
],
[
-0.5278307460829695,
0.0047965646202082265,
0.05200116822023819
],
[
-0.5901588557116819,
1.1731822247710944,
-0.5175505293454378
],
[
0.42886993932310846,
0.08071799696501752,
-0.1558967734413112
],
[
-1.3655352812068196,
0.17775104573564543,
-1.2746002387369257
],
[
0.11392400507119664,
-0.8627820287464338,
0.04250901499108096
],
[
1.5994073126124855,
-1.249209286274173,
0.35803069319077363
],
[
-0.7476757107215872,
0.17257897487285537,
-0.2917087004067998
],
[
-0.5652299471413456,
1.1610192440711207,
1.0188020235070792
],
[
0.4355041378220371,
-0.24978370706712824,
0.5267575426238614
],
[
0.2733201573129643,
-0.3586832929772416,
-0.9211749229681532
],
[
-0.29396484268143636,
-0.1298781087257482,
-0.17347803362482325
],
[
-0.0631521792430743,
-0.3128272720628863,
-0.03229362938075229
],
[
0.8085597066517092,
0.6110939464340832,
1.142607342723522
],
[
0.8475833322158889,
1.3015391081725363,
-1.0485799602498787
],
[
-0.6110275370464907,
0.08620167085144985,
0.07562601465357435
],
[
0.05942077711740389,
-2.256984184035569,
0.8732607797563993
],
[
-0.21094213111772878,
0.15798096152538255,
0.15539836969488888
],
[
-0.38359628832903087,
-0.5896097353839873,
0.17679291922803447
],
[
0.05500052147566525,
2.249631161400005,
-0.8993513777709177
],
[
0.790289304511437,
-0.3914939495770113,
-0.04662218197811882
],
[
0.25992596751979363,
0.1199102433249744,
-0.6151831347477563
],
[
-0.08675016259612721,
0.10674427542639012,
0.37212144820681176
],
[
-1.8391927156224328,
-0.34649996360279905,
0.6888944882521912
],
[
0.13163926228290848,
-0.15536370783137105,
-0.19714343046561295
],
[
-1.4153103022632358,
0.1921583780166911,
-0.5008607522640245
],
[
0.06060691599192887,
0.8760389180491412,
0.5370335361542823
],
[
2.36935123523261,
-1.2351032901608225,
-0.746525466386367
],
[
-0.7746720887004216,
0.3996264015481643,
0.29448510261311345
],
[
0.8711993322276285,
-0.4770312462752604,
0.6211593673748931
],
[
-0.3915981882334548,
-0.2296351260829594,
-0.03997698735809778
],
[
-0.6202471410332279,
-0.15457808790546154,
-0.103613959212305
],
[
0.22687888479255122,
0.4620831992636631,
0.2780759756037396
],
[
0.6525589013604882,
-0.14137599961306851,
-0.12715326937481217
],
[
-1.6750959216173316,
-0.269556482483469,
-2.899473658939225
],
[
0.8397715446599241,
1.4829336632569934,
2.2129299868159262
],
[
0.8677472495372209,
-0.9981927483152406,
0.3245714994644694
],
[
-1.285967125848509,
2.1752193759347485,
1.6469019569338719
],
[
0.8943714111300438,
-1.2328707673692552,
-2.2454248988191003
],
[
-0.40437016791606945,
-0.1163457993793951,
-1.7229214699984672
],
[
0.8685247359798478,
0.16492141328946097,
0.4979549680805807
],
[
-0.16397673736996185,
0.1606315654941055,
0.19190845776288892
],
[
0.10914760408803245,
0.40477870333900773,
-0.3460763013703699
],
[
-0.0764794535168724,
-0.9294921320869959,
2.0867793100746272
],
[
0.10424785933429703,
-0.5531165047696294,
-0.3063002945883095
],
[
-1.3764220751136362,
1.1847153598455933,
-0.27708030826796937
],
[
0.04991900738442565,
0.1123021629259267,
0.12130476427253535
],
[
1.383835585939194,
-0.37768309631989694,
-0.3957371352876122
],
[
0.2565115617144755,
-0.0590569472805651,
0.5682669310225057
],
[
-0.5564924826556039,
-0.3456166520799235,
0.1955791866611408
],
[
0.015138006976294778,
-0.002306415310316548,
-0.13335340544957305
],
[
-0.6869643465455424,
-0.276871689455875,
2.7233362620005175
],
[
1.5052017635888477,
0.8011319887615083,
-1.2260997881173363
],
[
0.8611934171457768,
0.3808597154284411,
-3.2478655404147245
],
[
-0.876192039239439,
-0.8450328988013988,
1.065993124817364
],
[
1.1670829286506623,
0.9705491828946183,
0.06091787410572232
],
[
-0.33089946918849555,
-0.7794802236019673,
0.9110629460669943
],
[
-0.09480903225833176,
-0.7715625048413484,
-0.43598187996305116
],
[
-0.16948600356495008,
0.11646016883485551,
-0.2220527468380117
],
[
-0.5097044472796666,
-0.3205671807426676,
0.20788376997170788
],
[
1.1363369087541058,
-0.15689593199790833,
-1.7176768916764769
],
[
-0.47010604377191006,
0.5021028050945523,
0.4090856453270637
],
[
0.5655672649247808,
-1.013193422147409,
-0.18044724782392943
],
[
0.16641134007756198,
0.3907199897300132,
1.2487730088431828
],
[
0.28434164213832436,
-0.8862786850613478,
-0.3433977377025069
],
[
-0.3017197938154119,
1.6557436872874431,
0.15650257508609447
],
[
0.09718974553704925,
1.8654353980734415,
0.35664418599639686
],
[
-0.3354583559574739,
-0.7129708477715525,
-0.2747039107150754
],
[
0.23979542768455894,
-0.6945943593217258,
-0.4893726166585939
],
[
-0.7850381872933847,
0.9643677410420562,
0.24050953880913503
],
[
-0.5618662415904679,
-1.1206066731723765,
0.824935151407462
],
[
-0.07766895843984857,
0.4884377150689546,
0.09401020120450743
],
[
-0.5845693159279217,
1.3383039573999123,
-1.4051442536169079
],
[
-0.16869559715623886,
0.1999594061906218,
0.3176810050839931
],
[
1.8645355420278633,
-0.5638178911766305,
0.43498402211070597
],
[
-0.9068965209552295,
0.021274596301272968,
-0.0032676411947957064
],
[
0.614742732070645,
-1.012888270943393,
1.2944849754010639
],
[
0.6173931727710518,
-0.3785842394640343,
-1.3238111732033342
],
[
-1.1129827366986924,
-0.8064351613610251,
0.019445465980685223
],
[
0.11650509483318174,
0.9987724406351335,
0.8887533347657599
],
[
-2.2107635387119027,
0.3318200494256701,
-2.3466324272717562
],
[
2.0905289057329934,
-1.3845675967134967,
-0.07415681205706952
],
[
-1.6293931715558971,
2.467932987385151,
2.609510816569501
],
[
2.0113998741166514,
-1.5307177741394913,
-0.574622133901665
],
[
0.8176431040457014,
0.2878468659444988,
-0.6770777969296252
],
[
-0.40101494143307714,
-0.5774519983181008,
-0.10112460447488524
],
[
-0.19741223270017744,
-0.1538755171296984,
0.4707499957798995
],
[
-1.576028372753513,
0.48267412037562824,
-1.3952318014826341
],
[
0.21884314480846742,
-0.37354130295476146,
0.7931661902029228
],
[
1.3892083788698542,
0.3180336782525619,
1.1916704023548579
],
[
-0.6059387575151826,
0.08309953202759295,
-0.6188555044925855
],
[
0.4837522545378839,
-1.0689042859706859,
0.09773695834658347
],
[
0.3938146236536046,
0.47016963133877177,
0.530116148760998
],
[
-0.9648787246122377,
-0.7796948316401257,
-0.6661082069385521
],
[
-0.13568586749859216,
-0.12013039976474313,
0.06656080262886226
],
[
0.4637721174754831,
0.5255670063893549,
0.17558161798485275
],
[
-0.12217047547093038,
-0.0007462831462726814,
0.019201080522800378
],
[
1.2022353481511945,
0.8519528331804148,
0.22317677844507464
],
[
-0.4280190828203442,
0.015700229586360036,
0.06834768455150857
],
[
-0.6512091349795216,
0.6880005942212908,
-0.11035349298653391
],
[
0.7362415951596921,
-1.0551801254683064,
-0.3233862068640498
],
[
1.4349457227663414,
-0.38516793363050167,
0.618440201597943
],
[
-0.512883529018646,
0.546367583067222,
0.45093772031560575
],
[
-1.619747597811196,
1.6255949273815964,
-1.331602652901909
],
[
0.1064814760235826,
-0.5421475868997911,
-0.34228551039470134
],
[
-0.7710467266249496,
-0.18400747400467496,
0.4757523247378081
],
[
0.24415845778148834,
0.3019671806891753,
0.6920354822141523
],
[
0.34939411763985595,
-0.8724333604204179,
-0.555765291017766
],
[
0.21469193902490608,
0.07731910709201048,
-0.011326508135861658
],
[
-0.24593105100533327,
-0.46796482878614737,
0.2708396027377848
],
[
0.35028182380157447,
1.0390971160358804,
0.2038726402399842
],
[
-1.6688722204822735,
0.663172378663799,
1.5758478415340726
],
[
0.5088316801688754,
-0.10846619560718047,
-0.7899328680081811
],
[
-0.3375757065576932,
-0.8993762870736844,
-0.4057812796456895
],
[
-0.13386493868975213,
-0.047793561396864165,
0.4443783721762144
],
[
1.0433005486326383,
0.3759093030739284,
0.8418134652980839
],
[
-0.0740823072821348,
-0.47302155874699603,
-0.7638397910363959
],
[
-0.9722437420267614,
-1.6559625103692965,
-0.41807179194854344
],
[
-0.1253688800151257,
0.34986204735506954,
0.011845802063334875
],
[
0.5136648250553162,
0.05161337603686633,
-0.18999583474656262
],
[
0.368287962566471,
0.3531629707961117,
0.19493557479547663
],
[
0.034614961972887395,
1.6852220049010056,
1.3000047832869979
],
[
-0.15138672022569213,
0.005534567341713693,
0.2301447926220572
],
[
-0.4528646810112283,
-0.8813648829055921,
-1.125861635359274
],
[
0.22523313472352033,
-0.018394573136978568,
-0.5304387234154853
],
[
2.4117736118917272,
-0.16138949783473522,
-0.6959801018761552
],
[
-0.3734535462348329,
-0.17456856529455161,
-0.051047009132709556
],
[
0.05945295186023911,
-2.268553567397391,
1.2677529723642877
],
[
0.20249848701486248,
0.07559568756385021,
-1.1727656293356157
],
[
0.24147657160339175,
1.1579720613624787,
0.8143733784587361
],
[
-1.1672163624031715,
-1.9605923986516987,
0.1652926364598826
],
[
-0.22539760850406737,
1.02352510105819,
0.310029587831563
],
[
0.07284066534353595,
1.5318394846153263,
-1.4969755302969003
],
[
-0.2269041750547223,
0.11622528287183179,
-0.020038910935074837
],
[
0.3947653078471379,
0.011630094685181114,
-0.9828277657258394
],
[
0.07797404161539936,
-0.04168617261022872,
0.28303471464237584
],
[
-0.14387329463293022,
0.10111200288201734,
0.344899142253233
],
[
-0.31148628135391243,
0.3752760859577255,
0.8460700879911036
],
[
-1.3581761795476177,
-0.2826863381516603,
0.35773439929290873
],
[
0.5939687545226168,
0.025224489529887418,
-0.19019719356086573
],
[
0.5576762133224656,
-0.38800848123709053,
1.1210926277096926
],
[
0.17060038329339017,
-0.5615579066542873,
-0.0812060821538594
],
[
0.9521982813110704,
-0.44817479862992865,
-0.06308212897203176
],
[
-1.5679860584985654,
0.958515488931924,
0.29049393787531586
],
[
0.21178163503024375,
0.4813516524571212,
-0.7341471837578915
],
[
0.8597113408425437,
0.8437428233168152,
-0.9169075490565154
],
[
0.10897663767077997,
-0.017328335792692773,
0.1498790761041507
],
[
0.28393446728468735,
-1.873393969287899,
1.0342529124421591
],
[
-0.7682613419401092,
0.5283990504378112,
-0.11055103948565502
]
] |
[] | null | null | null | null | null | null | 3.944003
| 1.248438
| null |
CO_1305986125370868006843833
|
13059861253708680068438337158168251417030273802718966158162145716295680106899824163566363083448183038336902629108367737738900075154118548708653496000687951
|
1942107866506997257061616517186911547247692393568686281304978852881588555842520473325114293171928591510155749069094860831148232608642313681121571025633497
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
9.4738882886,
-12.6444859627,
-19.4921716098
],
[
9.9081754,
-12.5676947445,
-20.4168717111
],
[
9.35587637,
-11.6218619592,
-19.0190928249
],
[
8.556195367,
-13.1210155602,
-19.4520815216
],
[
10.3938769546,
-13.0897585632,
-18.4262159453
],
[
9.7639828294,
-13.5604600635,
-17.6628269118
],
[
11.3446650606,
-14.0974330215,
-18.951311472
],
[
10.841406511,
-14.6171244242,
-19.7913647569
],
[
12.2531698801,
-13.612013435,
-19.305363433
],
[
11.7421964114,
-15.1513848873,
-17.850993902
],
[
13.0097641955,
-15.7190660081,
-17.8162485854
],
[
13.7693094683,
-15.3752047309,
-18.5104870809
],
[
13.4373721172,
-16.5511316505,
-16.7368446497
],
[
14.504923451,
-16.9111672482,
-16.6360352172
],
[
12.4806892424,
-16.8756509785,
-15.7997476904
],
[
12.7165549484,
-17.7915327235,
-14.7622038961
],
[
13.5596019882,
-18.2136882774,
-14.9249960725
],
[
10.7885068794,
-15.548270626,
-16.8789884604
],
[
9.7819244569,
-15.1821894919,
-16.899651912
],
[
11.1490852961,
-16.4723800624,
-15.8864143869
],
[
10.4091914955,
-16.8200833576,
-15.1578863975
],
[
10.9291551297,
-11.7412435303,
-17.8185728191
],
[
10.2692153328,
-10.707719651,
-18.1193535566
],
[
11.9934671127,
-11.8104593502,
-17.1055593242
],
[
12.5430621445,
-12.6954404154,
-16.9998542066
],
[
12.9410963304,
-10.7457305624,
-16.8944091347
],
[
12.6270315192,
-9.8997847093,
-17.543888347
],
[
13.0021593034,
-10.3876717541,
-15.3304964816
],
[
14.0481928592,
-10.1520707349,
-15.0620480227
],
[
12.399366044,
-9.4911103455,
-15.128577637
],
[
12.4959415444,
-11.6178178055,
-14.6028538859
],
[
11.1924753174,
-11.637904701,
-14.1086547933
],
[
10.6303414041,
-10.7387724978,
-14.3058194568
],
[
10.6968405888,
-12.7148805519,
-13.4619068879
],
[
9.6695193126,
-12.8124477639,
-13.1457098984
],
[
11.5454249044,
-13.819520584,
-13.1971291469
],
[
10.8657282245,
-14.9028096081,
-12.5581960967
],
[
11.4370639156,
-15.6513626423,
-12.4046335009
],
[
13.3547531244,
-12.6829705434,
-14.3152703497
],
[
14.3647187738,
-12.6738750803,
-14.7382536761
],
[
12.914866508,
-13.7861870668,
-13.5944616142
],
[
13.5741806453,
-14.5905130669,
-13.295339845
],
[
14.27217296,
-11.3317222334,
-17.3419421985
],
[
14.4399761261,
-12.571025386,
-17.4439734149
],
[
15.1025163262,
-10.3537856938,
-17.5976495166
],
[
14.9163267007,
-9.4318416659,
-18.027878256
],
[
16.4277614775,
-10.8403122377,
-18.0079327002
],
[
16.3504463659,
-11.56846965,
-18.8144735683
],
[
17.1369327446,
-9.6611451799,
-18.6761774813
],
[
17.3040727859,
-8.8710408054,
-17.9636532603
],
[
18.0354571676,
-9.9956320879,
-19.158889217
],
[
16.0770241977,
-9.2697431179,
-19.7320635263
],
[
15.9182920669,
-10.064406059,
-20.7357183212
],
[
15.3058228311,
-8.2822973092,
-19.4448538031
],
[
17.0234912891,
-11.5258082062,
-16.7289181667
],
[
16.8032896149,
-10.9946022373,
-15.597360332
],
[
17.6736537121,
-12.6983480695,
-16.8639411059
],
[
17.5111488599,
-13.6567225934,
-18.0110165212
],
[
16.4963522509,
-13.6748189069,
-18.4032792361
],
[
18.2003990956,
-13.404016234,
-18.8082493376
],
[
18.2512446619,
-13.2754969511,
-15.7047775353
],
[
17.4882752161,
-13.270910605,
-14.8959918072
],
[
18.8270006223,
-14.6609235685,
-16.1850125731
],
[
18.8904817526,
-15.4437834974,
-15.4319902171
],
[
19.7827437117,
-14.334345036,
-16.5100242885
],
[
17.9601008955,
-14.9985520988,
-17.4213217777
],
[
17.1015196484,
-15.5722424679,
-17.1118197326
],
[
18.5145259981,
-15.6025062361,
-18.1407249136
],
[
19.424525208,
-12.4543787378,
-15.1620003852
],
[
20.2936336546,
-12.0735922376,
-15.8906088253
],
[
19.4631178858,
-12.2904190951,
-13.7477686708
],
[
18.7814906362,
-12.8121575266,
-13.2736543397
],
[
20.7543017147,
-12.0451530014,
-13.1434307985
],
[
21.1969657487,
-11.1860346145,
-13.7353354334
],
[
20.5096908224,
-11.6528228532,
-11.6327826375
],
[
19.9329421755,
-10.7308254415,
-11.5856778856
],
[
19.9019831095,
-12.4608619078,
-11.2351696231
],
[
21.733025879,
-11.4861618692,
-10.7560173526
],
[
21.5310084647,
-11.3295743007,
-9.712179461
],
[
22.3207469038,
-12.3819916877,
-10.7918673018
],
[
22.4839481841,
-10.27309312,
-11.3776124542
],
[
23.346640901,
-10.3732520545,
-12.2994593375
],
[
22.0875135569,
-9.2386502836,
-10.8459634456
],
[
21.7611460284,
-13.2779582922,
-13.4253164888
],
[
21.3598053846,
-14.4009420332,
-13.6672349137
],
[
23.0787452102,
-12.8900052554,
-13.4473603945
],
[
23.3771576502,
-11.9528310412,
-13.1726382811
],
[
24.1701059871,
-13.7189754289,
-13.9396900663
],
[
23.7848397826,
-14.7545167795,
-14.0548050021
],
[
24.7582222929,
-13.3318869955,
-15.2982771008
],
[
25.233585183,
-14.2339218166,
-15.7224796999
],
[
25.8183834128,
-12.4099620208,
-15.1623096032
],
[
25.6233953366,
-11.4800447345,
-15.2997594057
],
[
23.7582272576,
-12.796388382,
-16.3960118982
],
[
24.2184075712,
-12.9727906973,
-17.3305994624
],
[
22.8448220389,
-13.3331754701,
-16.3597239293
],
[
23.4613657595,
-11.7681992978,
-16.4289394683
],
[
25.3593027864,
-13.8906771604,
-12.920392598
],
[
26.2404048108,
-14.6229052699,
-13.2775053299
],
[
25.2683718994,
-13.2437142599,
-11.7680612991
],
[
24.4481470453,
-12.5419636325,
-11.6014785876
],
[
26.3696075585,
-13.2708563086,
-10.7979545418
],
[
26.5787983946,
-12.2536532432,
-10.3990935408
],
[
27.2566712596,
-13.5355930287,
-11.4044613098
],
[
26.233371421,
-14.2481067043,
-9.6017953898
],
[
27.0944292346,
-14.2977407453,
-8.7540698576
],
[
25.0146382585,
-14.9065658688,
-9.640224115
],
[
24.487209938,
-14.8066327005,
-10.4757024612
],
[
24.5188709087,
-15.6988265859,
-8.5414179989
],
[
24.8763364296,
-15.2524948489,
-7.6301475488
],
[
23.0070302014,
-15.6892720108,
-8.4224723607
],
[
22.6295653275,
-15.9945197615,
-9.4154180487
],
[
22.6647447433,
-14.3353025896,
-8.190257442
],
[
21.7460421566,
-14.2041649408,
-8.4509088361
],
[
22.4198149491,
-16.5944253426,
-7.3150427363
],
[
22.781817353,
-16.1774523659,
-6.3661248718
],
[
21.3508586885,
-16.7299342367,
-7.3366367573
],
[
22.7759853364,
-17.5959289788,
-7.3139430989
],
[
25.1241364774,
-17.1287465035,
-8.6063339555
],
[
25.0225142435,
-17.9193819662,
-9.5420714534
],
[
25.9892687063,
-17.3626331224,
-7.5219441869
],
[
25.9000318845,
-16.6626103772,
-6.7748202785
],
[
26.3257332143,
-18.6699948772,
-7.073622396
],
[
26.4329541291,
-19.3087303991,
-7.9824995138
],
[
27.5968622399,
-18.461813241,
-6.1993423652
],
[
27.2525700632,
-17.9324952022,
-5.3026298766
],
[
28.0211666141,
-19.4078407208,
-5.8772488636
],
[
28.6853579644,
-17.6895212484,
-6.9208741012
],
[
29.3326703757,
-17.9539408442,
-8.1179856752
],
[
29.0954511625,
-18.8397383501,
-8.6734395604
],
[
30.0370103717,
-16.8226917766,
-8.530365209
],
[
30.3768503996,
-16.6774885273,
-9.4779517391
],
[
29.8340397326,
-15.828685859,
-7.6068605087
],
[
29.0866868492,
-16.336662391,
-6.51905161
],
[
28.9170496121,
-15.5296002761,
-5.3757420737
],
[
28.3783147057,
-15.9818218039,
-4.5415742476
],
[
29.4012011226,
-14.2531544983,
-5.3387502954
],
[
29.1086407872,
-13.6491756653,
-4.4934864093
],
[
30.4943631763,
-14.6056071994,
-7.5163465231
],
[
31.1657803699,
-14.2769870022,
-8.3152512541
],
[
30.2663115368,
-13.796175687,
-6.3544943469
],
[
30.6898543579,
-12.8099779397,
-6.1922153161
],
[
25.0369416707,
-19.1917276989,
-6.2149154096
],
[
24.3248077742,
-18.4010704502,
-5.6170584125
],
[
24.415919879,
-22.8013312641,
-5.4407827201
],
[
24.5128589232,
-22.8678932956,
-4.1801739137
],
[
24.62049579,
-23.7043464925,
-6.3185802374
],
[
25.0290520357,
-20.532400115,
-6.2273720835
],
[
25.6991101186,
-21.0800667675,
-6.7934261419
],
[
23.865512868,
-21.4727880776,
-5.9471823424
],
[
23.2549162156,
-21.0077467033,
-5.1784090623
],
[
23.1654567417,
-21.7022043554,
-7.3337458467
],
[
23.9691954081,
-21.9252088495,
-8.0523843622
],
[
22.6231680264,
-22.6531306103,
-7.318929122
],
[
22.2838291803,
-20.6315343171,
-7.9834950758
],
[
22.6456857905,
-19.7796509033,
-9.0619835507
],
[
23.6115267674,
-19.8752656692,
-9.5101990397
],
[
21.7203186027,
-18.8396781,
-9.6029204633
],
[
21.9900257472,
-18.0852972408,
-10.3509545503
],
[
20.4969808615,
-18.6837778984,
-8.9494924417
],
[
19.5724729174,
-17.7858244564,
-9.3172585169
],
[
19.8238659737,
-17.4229091986,
-10.1607037806
],
[
21.0083577561,
-20.4476767255,
-7.392246891
],
[
20.6880949472,
-21.0769250096,
-6.5694507709
],
[
20.1773629226,
-19.4222031433,
-7.8374387598
],
[
19.2663721928,
-19.3151624509,
-7.2883980192
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_107620",
"chig_aimd_train_dir31_file3151_ix95_626295"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880449141979848407494299
|
488044914197984840749429975241849512834258485758049486494283541674490667123211552311427947060162179464007102131715362671698512915652786421803074295746589
| 2025-04-16T20:50:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.751181
|
[
[
0.4221405036942332,
1.330355810867441,
1.153678265195011
],
[
0.09084317955181402,
0.2878582865632133,
-1.1354092263451787
],
[
-0.3113478924080083,
-0.43044034106423795,
0.8153440167616413
],
[
-0.8524485293939278,
-0.31080898995576595,
-0.6075018802105506
],
[
0.1947917952740011,
-2.8960442569390685,
0.3010539393628115
],
[
-0.12296738540090141,
0.6280245197915648,
-0.1406005322552847
],
[
-1.0952002945748864,
1.3259204882812605,
-0.2207326490312274
],
[
0.17833204692320612,
-0.5620955301713866,
-0.9156907157385548
],
[
0.6884426676775041,
0.13569356832083704,
0.2586986442125208
],
[
0.44241775371721836,
-0.5421250504298858,
0.1099228782449755
],
[
0.3958263641435247,
0.9005091406120964,
-1.0265481336617355
],
[
0.3146937636164855,
-0.27217206811951716,
0.34554403033290165
],
[
-1.6185024347192456,
-1.7534469171210494,
-0.8482676931321245
],
[
0.30453032998435453,
0.946709850874361,
-0.09353605912986444
],
[
1.5162086767169918,
0.5476864209868335,
0.9176207431573823
],
[
-0.08313601433283581,
1.572762600980937,
0.6736075941772641
],
[
-0.060819883183509976,
-0.3599094380314996,
-0.008637443594131856
],
[
0.7840701721680925,
0.6737442089407994,
1.4872895911821704
],
[
-0.1863793299772415,
0.19979455145067038,
0.6088015477087079
],
[
-1.2334860331340978,
-1.7457836003295106,
-0.4101071553161412
],
[
0.21713420445881065,
-0.8332169966090275,
-0.34931602912538184
],
[
2.2496421439154046,
0.40951410764798757,
0.42442932140120787
],
[
-0.9223815057569984,
1.0881720534372161,
-0.051593375668138416
],
[
-0.2179522249820594,
-0.2522589527008944,
-0.17560049452333787
],
[
-0.21987617609838764,
-0.2169329925859921,
-0.003962451283264695
],
[
-0.9201917347740138,
-0.6460319783086835,
1.0218262833441343
],
[
0.4678082517498246,
-0.2683563215817256,
0.0806271925698542
],
[
1.9332035943904524,
0.04668265656241937,
-0.008776863851566303
],
[
-0.6577438649779767,
-0.18634448579743731,
-0.35056457459261503
],
[
-0.47035342248225753,
1.121009423454646,
0.04570612427330151
],
[
0.21625837606709178,
-0.7005795472160029,
-0.35089935083259566
],
[
-1.2254074569861344,
-0.3682258906738108,
-1.818210010416766
],
[
-0.36084511242450185,
-0.0756488558910032,
-0.7440982733391812
],
[
1.7002267549988004,
-0.8473617825531556,
1.807556412645901
],
[
-0.03890533766913174,
-0.2841955442067595,
0.6081742055307476
],
[
-0.9983215425264323,
1.2179801146130604,
1.2130946694426807
],
[
-0.01442088627242441,
0.0345778864594292,
-0.15614614130397708
],
[
0.025869301417675232,
-0.7416289216916281,
0.4726262208462796
],
[
-0.18377935007107826,
0.4563831703680897,
-1.8965052906075988
],
[
0.09512214007162115,
-0.01821249358967372,
-0.20682620761728668
],
[
0.3772537686768975,
0.5425327286941642,
1.30151524922927
],
[
-0.1276978209107932,
-0.34845400506979307,
-0.09846930654207306
],
[
-0.6153070227460482,
1.9135723943733192,
0.4935854507892231
],
[
2.6012214310928683,
-0.5512135581221733,
0.7480611083029889
],
[
-3.5743747681202658,
-1.9663369317691146,
-3.1151423152906736
],
[
0.7284952128911757,
-1.461381742115053,
0.33336865756773265
],
[
-0.8809526086382141,
-0.18505775187105747,
0.6353268911531831
],
[
0.6638576729305752,
0.4038327131095636,
-0.17592328414777472
],
[
0.8398017248081637,
2.0921398905352397,
1.1101516314430542
],
[
-0.29350531584222705,
0.17141178056528056,
-0.2742982352088083
],
[
-0.3746052654271756,
0.8358082879196331,
0.005824150911785009
],
[
1.121377988072653,
1.5317547157055833,
0.32274775427717584
],
[
1.3163388095920832,
-1.1332246772271724,
-0.37674720967808367
],
[
-1.8560910951891092,
-0.9504382243727668,
0.5058287540584634
],
[
0.44946760613766906,
0.5250844070159356,
-0.736030380381371
],
[
0.6180094399149001,
-1.3627192320110684,
0.7690637431277799
],
[
-0.2838894732578961,
0.7195288271782269,
-0.17748675787002238
],
[
0.4075061440984477,
0.5769319424718189,
-0.9726531727042997
],
[
-0.601967661174578,
-0.34530305446168563,
0.12970775728581985
],
[
-0.29172320951782804,
0.5145024541033341,
0.9437688061769071
],
[
-0.7616241556309952,
0.24405596609602756,
0.844321092481219
],
[
-0.13551723853939915,
0.11125153403266448,
0.05909567452515498
],
[
0.36570664150770466,
1.2631771056904302,
0.17898007519682202
],
[
-0.40186932453147023,
-0.7728463679665026,
-0.0585087439765796
],
[
-0.37922677375881186,
0.5989889395920347,
0.2228116397405681
],
[
0.1453474850764933,
-1.5727026406918323,
-0.5181741054675721
],
[
0.0009421180492128476,
-0.07249896652695074,
-0.14043114681956023
],
[
0.704371690597557,
0.3028593440759246,
0.38906425580344994
],
[
1.032732084404089,
-0.7687773051939331,
-0.34966178788076185
],
[
0.5241738242419864,
0.8065007408013438,
0.13268585844876188
],
[
0.47394683022712114,
-0.12239768510195664,
-1.0552413837405246
],
[
-1.0928007292479311,
-0.24925729736220964,
0.7691427241757156
],
[
-0.8705169278100481,
-1.3616110918534439,
-1.7126149425717885
],
[
-0.13147515585607272,
-0.030204072490218333,
0.9072217269507454
],
[
-0.3417119705691885,
0.3762036486365539,
1.0661854576149228
],
[
-0.07145785889765846,
-0.4912218344243448,
-0.3814259027374502
],
[
0.8000475197885861,
0.5599817061667961,
-0.6631040100564127
],
[
0.7516696972801156,
1.3029544567149602,
0.7209233835005896
],
[
-0.19224381632653043,
0.12238222631355619,
0.17782931656640594
],
[
-0.6412132064763408,
0.44719714795284515,
0.6392742183480954
],
[
-1.9510307148889718,
-4.248730027782212,
0.49477631356036195
],
[
2.403679786483036,
3.4725766845624166,
-0.732905258820878
],
[
0.1965910801463973,
-0.011014170404796766,
-0.4377789879245654
],
[
-0.4055150352814113,
-0.8938120647634813,
0.611500158004655
],
[
-0.2745176841525404,
-0.12507191671716458,
0.24507939993009703
],
[
3.3105034543944627,
1.0947834406312407,
-1.139874144034799
],
[
-1.9990600493400439,
-0.03666874677535372,
0.294178449340589
],
[
-0.15079464672515813,
-0.03683972135602202,
-0.9536699438168719
],
[
-0.24432728266266074,
-0.21550443019451465,
-0.18473654322814864
],
[
-0.5468120103083264,
-1.097272906935343,
0.6901333627928314
],
[
0.8530628754139227,
-0.4021555284473973,
0.36626911718365995
],
[
-0.262791206738061,
0.9666413938435995,
-0.6870750860021072
],
[
0.5947197751711962,
-0.5998901072264194,
0.44090385641916846
],
[
1.6054560445354067,
1.0915486381370991,
-0.3891285236549623
],
[
-0.37115562904037175,
-1.3186932040182378,
-0.01540451529101743
],
[
-1.457688612803826,
0.5092074558041789,
0.5474486206843665
],
[
-0.44388721210075177,
0.400100641583797,
-0.5668570764589199
],
[
-0.5343019565430279,
1.3325168602324766,
-0.6915476065529829
],
[
0.4570403661576572,
-0.5995249712430515,
0.47805364063438377
],
[
-0.9841700272065405,
-0.43457502681534393,
-0.08778714770043682
],
[
0.6739928720285673,
0.5818841834314724,
0.7264272863313924
],
[
-0.23106914707847334,
0.2989225857833441,
-0.8927932133268184
],
[
0.7508149413857339,
-0.4860252270547765,
-0.3403794670915157
],
[
0.5606099109456932,
0.20809843787491553,
0.5221086460321916
],
[
-0.025281257923411453,
-0.7418099808119569,
-0.22540995430990662
],
[
-0.04409203193077132,
0.9104309262517766,
0.5574417300879551
],
[
-0.28312363056734907,
-0.1687837321144332,
0.028772465144644755
],
[
0.43288676711906576,
-1.1850040127862624,
-0.06980396718192904
],
[
-0.6965795061240843,
0.20534265645693117,
1.4366233999545948
],
[
-0.7128789875746114,
0.808367561612714,
-1.097447059805899
],
[
0.512798417245439,
-0.36081350095735737,
0.6730171125428125
],
[
-0.31310062132005545,
-0.12419981900646962,
-0.5241239131177405
],
[
1.0855675129027553,
1.3209008039013455,
-0.18856804515844824
],
[
-0.5087009158533353,
-1.3671624703894432,
0.3314324477220004
],
[
-1.197963816339772,
0.6435758894906786,
-1.0051560630858567
],
[
1.4575484551178302,
-1.2061851053228785,
0.15213350678260626
],
[
-0.23736404136278688,
0.5547379196961387,
0.8989367714877574
],
[
-0.9825248594611704,
-0.3152315912189799,
0.1718892097753553
],
[
-1.0684125952731958,
-0.5797229544712889,
-0.5399220220596301
],
[
1.6584313722119015,
-0.5476602137009534,
-0.13828149630413009
],
[
1.722399117511205,
1.4886311070708944,
-0.6631098958792099
],
[
-0.28367080528094285,
0.46651344148407276,
0.33730889891772425
],
[
-1.2108008094658758,
-0.40575775812361004,
-0.08243857018219966
],
[
0.9307116103516779,
-0.42081242750906656,
0.18441751693839895
],
[
2.0930118168142027,
2.0374479679461994,
0.9268115194017653
],
[
-0.5577989856539305,
0.1752100301818584,
-0.7828603240129245
],
[
-1.065361262828185,
-0.18146048010937837,
-0.10465120010364322
],
[
-0.8877325349938576,
0.13530534347642736,
0.9810661087580376
],
[
-0.4570576970894161,
-1.0698624641799304,
2.4092643411408763
],
[
-0.2694513512935638,
-0.06490219245879619,
-0.11507851615174548
],
[
1.5923024659808793,
0.43323859129239056,
-1.290972586836949
],
[
-0.09902443242266316,
-0.013804782396892302,
-0.5395866580537115
],
[
-0.9866825089009423,
0.5932074534123972,
1.3057088694002275
],
[
0.4220825189517539,
-1.060252216256566,
-1.968937398759088
],
[
-0.9252044693659381,
-0.023680139969737682,
0.16612768858964397
],
[
-0.05485323984880836,
0.23268719051425427,
0.09317455314539212
],
[
-0.3214038165750956,
0.15347595330073238,
0.48029225877642057
],
[
-0.03244967307390902,
-0.11251296681231887,
-0.07206078157780037
],
[
-1.3768613702873362,
1.0618812666979938,
-1.3673225876270878
],
[
0.46248008549224434,
-0.010383785993879069,
-0.16685565575198366
],
[
2.15271483314859,
-1.3889304662632485,
0.737783795020346
],
[
-0.21944325927357158,
0.21748116867859155,
0.21163901199267424
],
[
-1.3280722476791076,
-0.9367840216227178,
0.7609119520245794
],
[
0.049392907889307745,
-0.0664570075180109,
-0.08614040713695457
],
[
0.5932649156962648,
-2.3044759194597897,
-1.26467256455331
],
[
-0.031503612094861244,
1.2905383801924355,
-0.1619346861171492
],
[
-0.2518427681573447,
1.3575825468346645,
1.5568191968433702
],
[
1.2200793233822171,
1.0304745461853495,
-1.1220552168846116
],
[
0.27800381372914157,
-0.14223676106034572,
0.48337943133796407
],
[
-1.0587088571908674,
-2.421295790164224,
-0.4910792467615771
],
[
0.2579084718217294,
-0.05228713539710687,
0.05681988562980885
],
[
1.1664567919371032,
2.004782331707108,
-0.6595542303267621
],
[
-0.18888856807442927,
0.011488453978647077,
0.1462941174946476
],
[
-0.6679106646585589,
-0.19550621116610065,
0.48731269568857905
],
[
-1.5977865153844388,
-1.3178651506569619,
1.7856812719396244
],
[
0.15492930798601665,
-0.32915446286780214,
-0.7762102776027754
],
[
0.15364307202800104,
0.07144923833056593,
-0.8520102111089859
],
[
0.35980708512410753,
0.9079844621010085,
0.9917470022702237
],
[
-0.035070320027757756,
0.1276012395383769,
0.05382706854930484
],
[
-0.4406428420832841,
-0.6381789246858128,
0.7129329259839889
],
[
0.015034546565491531,
0.6563572489380558,
-0.36942912101989767
],
[
0.0799070024216403,
-1.0419032820562273,
0.0681823454488859
],
[
-0.4630011019004529,
0.12577827803900088,
-0.4269522903637835
],
[
0.0778782657000094,
-0.2660581540425131,
0.03126719957308154
],
[
0.6820207071050111,
0.8758612113715706,
-0.5532825350414571
],
[
0.07729445357627242,
-0.21852115247764103,
-0.057511400419430286
]
] |
[] | null | null | null | null | null | null | 5.132908
| 1.305311
| null |
CO_1675123064995548417338539
|
1675123064995548417338539428692579970114939281422775682697183542447702309755016977930276400702106745287719483670641533511591842844811282398110013381917792
|
13259208677529939600716488526298833874286174640332836273926410611361489095654986070211165089139577782538379790084895625030639449830858728846044628748344154
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3162406216,
-18.5836986682,
-14.7518278188
],
[
15.1007614591,
-18.8017525064,
-14.0097612997
],
[
14.6444830383,
-18.7495965514,
-15.7211128244
],
[
13.5410149292,
-19.1418326596,
-14.4272803927
],
[
14.1359968349,
-17.003718854,
-14.5186455446
],
[
13.9426288717,
-16.6388817877,
-15.5170529034
],
[
13.004448779,
-16.7835471045,
-13.495233068
],
[
12.022272352,
-16.6423001576,
-13.9610098078
],
[
12.8238433721,
-17.6438366746,
-12.8396154159
],
[
13.1192101885,
-15.4608795613,
-12.7453931798
],
[
13.3009203368,
-14.244159993,
-13.377464799
],
[
13.2186521668,
-14.1499270065,
-14.4743000161
],
[
13.6064244431,
-13.0600614226,
-12.6805978239
],
[
13.7731757474,
-12.1901775661,
-13.265315426
],
[
13.3771352877,
-13.1211829446,
-11.3259905707
],
[
13.5134579484,
-12.099283575,
-10.4623415616
],
[
13.7812969185,
-11.2682149143,
-10.8956049896
],
[
13.0747798305,
-15.4958867042,
-11.3682092663
],
[
13.0563490586,
-16.4925226308,
-10.9383665056
],
[
13.2327628228,
-14.3000552063,
-10.6283539782
],
[
13.1346778515,
-14.1257157186,
-9.5487922682
],
[
15.5902942614,
-16.7487072278,
-14.0780247269
],
[
16.3074918355,
-17.7299245861,
-13.7202447079
],
[
16.098857678,
-15.5283995319,
-14.2155559907
],
[
15.5697991418,
-14.6823552407,
-14.4509165364
],
[
17.4648031433,
-15.1705017602,
-13.7953071816
],
[
17.5747587086,
-15.5769534507,
-12.7863920432
],
[
18.5607535138,
-15.6957133258,
-14.6950159189
],
[
19.5235750688,
-15.2661707301,
-14.3060013184
],
[
18.7116875779,
-16.8105480742,
-14.5967326354
],
[
18.3610546296,
-15.3628022854,
-16.1644957623
],
[
18.8215506832,
-14.2291155599,
-16.8570685816
],
[
19.3667124211,
-13.4733112042,
-16.2593550496
],
[
18.5084137257,
-14.1411600223,
-18.3155982472
],
[
18.79860267,
-13.2712916566,
-18.9321250207
],
[
18.1245394795,
-15.3127404237,
-19.0137319383
],
[
17.977549076,
-15.3422004818,
-20.3816298761
],
[
18.1187318105,
-14.4411171418,
-20.7535322329
],
[
17.7396336811,
-16.4156815967,
-16.8644690889
],
[
17.3644597186,
-17.2591642771,
-16.2810466865
],
[
17.6379928135,
-16.4147312769,
-18.281836036
],
[
17.2084014031,
-17.2319882867,
-18.835465218
],
[
17.4248194939,
-13.6670082162,
-13.6195374294
],
[
16.4294807849,
-13.0230410677,
-14.0760622366
],
[
18.45896853,
-13.1745959148,
-12.8156176659
],
[
19.0987287568,
-13.8412191785,
-12.4610719116
],
[
18.996923896,
-11.8718304764,
-12.880382608
],
[
18.1316064477,
-11.1955662974,
-12.8271023012
],
[
19.7965519909,
-11.8908896471,
-11.5991783211
],
[
19.2499729756,
-12.3750823822,
-10.780941516
],
[
20.7226218718,
-12.4970255859,
-11.7531762095
],
[
19.9139133029,
-10.3439137417,
-11.3029534509
],
[
18.8503676938,
-9.7208534818,
-11.0704472146
],
[
21.1098658845,
-9.8365812483,
-11.4472039653
],
[
19.9539872237,
-11.7588408244,
-14.063553243
],
[
20.8035015696,
-12.6238131192,
-14.2625461331
],
[
19.9453838386,
-10.7115607352,
-14.9037834838
],
[
18.851263176,
-9.7582665075,
-15.1060445441
],
[
17.9550140418,
-10.2939399418,
-15.3757562759
],
[
18.6921227117,
-9.1618328179,
-14.2376876364
],
[
21.0117861782,
-10.5535074437,
-15.9120239076
],
[
21.4453714852,
-11.5210569978,
-16.173306066
],
[
20.2900517811,
-9.8638714816,
-17.0623364076
],
[
19.7177408078,
-10.5347857627,
-17.6797986234
],
[
21.0742925517,
-9.4772130989,
-17.7299943461
],
[
19.2701668975,
-8.8819596906,
-16.336580569
],
[
18.3857274291,
-8.7008589911,
-16.9518632045
],
[
19.637446195,
-7.9038305379,
-16.0830146302
],
[
22.2087997082,
-9.7008017377,
-15.417148804
],
[
23.1541670453,
-9.8056628393,
-16.1979999086
],
[
22.222548252,
-9.0468450777,
-14.2278837823
],
[
21.3745698379,
-8.9638480509,
-13.7246361123
],
[
23.2966280319,
-8.1176762096,
-13.7143788665
],
[
23.8016104321,
-7.7515756328,
-14.6422985051
],
[
22.5815266004,
-7.044342693,
-12.9196252573
],
[
21.8161135295,
-6.5095366158,
-13.4980702808
],
[
22.0203166703,
-7.5071497077,
-12.0490316039
],
[
23.6132832973,
-6.0015120171,
-12.5791978235
],
[
24.3494043218,
-6.4221555498,
-11.8709572253
],
[
24.2509253279,
-5.8568682551,
-13.4970859132
],
[
23.0707162011,
-4.5384929075,
-11.9185001516
],
[
23.8233952117,
-3.6413968629,
-12.1499201255
],
[
22.0227495188,
-4.637618734,
-11.234272287
],
[
24.3274916807,
-8.9822009103,
-12.9441119602
],
[
25.5299489383,
-8.8904601408,
-13.1373335252
],
[
23.725433441,
-9.9308128636,
-12.0761736582
],
[
22.7672295292,
-9.8318742558,
-11.8953657483
],
[
24.5242446433,
-10.8803844099,
-11.3084766845
],
[
25.5467951702,
-10.4772577231,
-11.2015431406
],
[
23.9616929392,
-11.1488101601,
-9.9284056303
],
[
24.610892266,
-11.8686798412,
-9.4722058674
],
[
22.7186811333,
-11.9373356339,
-9.9957186184
],
[
22.0416070562,
-11.3078092404,
-10.4018803335
],
[
23.7007157854,
-9.9663694082,
-9.025100002
],
[
24.5423792889,
-9.2050131097,
-8.9429936681
],
[
23.0189295056,
-9.3910433865,
-9.6231933187
],
[
23.4277198709,
-10.311409802,
-8.0143688708
],
[
24.6308613496,
-12.2855352421,
-12.0197141928
],
[
25.5083930255,
-13.0801101528,
-11.7538220651
],
[
23.690454283,
-12.5468881806,
-12.9952247617
],
[
22.8866444028,
-11.9757579592,
-13.2691273946
],
[
23.5993350278,
-13.8528496646,
-13.6229617256
],
[
24.5693965659,
-14.1075071501,
-13.9936487614
],
[
22.8941008433,
-13.7972399388,
-14.4871251899
],
[
23.0818425744,
-15.0110876083,
-12.8102419207
],
[
23.1481108276,
-16.1768313035,
-13.2458401818
],
[
22.4795017223,
-14.674598605,
-11.6480535185
],
[
22.3684199359,
-13.6692869962,
-11.3771852204
],
[
21.9080635748,
-15.7432267218,
-10.8500466678
],
[
22.6593904891,
-16.5336128607,
-10.5268711922
],
[
21.5006964668,
-15.150542136,
-9.4586360454
],
[
20.8268052794,
-14.2885157167,
-9.5195548283
],
[
22.6503875246,
-14.7463969244,
-8.7526032173
],
[
22.9116856834,
-13.8230185607,
-9.0611382134
],
[
20.8822211008,
-16.2650993337,
-8.6564190683
],
[
21.480358729,
-17.1231961581,
-8.5846084179
],
[
20.5561800019,
-15.9876318712,
-7.6829503657
],
[
20.0445034671,
-16.6003809878,
-9.2348014771
],
[
20.5946526609,
-16.3604167507,
-11.4607561931
],
[
19.4949999718,
-15.7421078637,
-11.4714236203
],
[
20.6864204813,
-17.678681642,
-11.864309814
],
[
21.6220396379,
-17.9741812689,
-12.1706713016
],
[
19.6306684909,
-18.5527571182,
-12.2909526328
],
[
18.8647852256,
-18.0520290996,
-12.9531378504
],
[
20.3141016654,
-19.86829367,
-12.9173028265
],
[
20.9101504043,
-20.2720942449,
-12.0465333404
],
[
19.6937345132,
-20.6654352965,
-13.2689629301
],
[
21.347999856,
-19.498295096,
-14.0165130915
],
[
22.7025440801,
-19.5833035924,
-13.9030822234
],
[
23.3017339719,
-19.7904230935,
-13.0150463383
],
[
23.32832451,
-19.489039696,
-15.0747087372
],
[
24.3143820852,
-19.2550236463,
-15.055607754
],
[
22.4199941527,
-19.1378101175,
-16.0548345775
],
[
21.1461362063,
-19.0534220332,
-15.3623276577
],
[
20.0584752673,
-18.8278077771,
-16.2009305957
],
[
19.0541478212,
-18.9643459264,
-15.8019695409
],
[
20.1936802914,
-18.5072402036,
-17.5559086578
],
[
19.306005303,
-18.258938681,
-18.1215483371
],
[
22.5767645899,
-18.9057167751,
-17.397310562
],
[
23.5354830686,
-18.9955425227,
-17.8711818932
],
[
21.4328315259,
-18.472059357,
-18.1615383377
],
[
21.5787471475,
-18.3205380361,
-19.2317364556
],
[
18.8814829005,
-18.8436051632,
-10.9727077622
],
[
19.4383850985,
-18.7618660585,
-9.8835469832
],
[
15.9416837234,
-20.9332543586,
-10.6038688897
],
[
15.5385544797,
-21.7590427812,
-9.7506427745
],
[
15.9165235434,
-21.115909928,
-11.8903737695
],
[
17.5712285468,
-19.2098085711,
-11.1133699822
],
[
17.1758436402,
-19.3795554575,
-12.0485733022
],
[
16.6780216702,
-19.603266765,
-10.0793070733
],
[
17.1892886042,
-19.8180964828,
-9.1460531422
],
[
15.556913687,
-18.6271952743,
-9.8735910035
],
[
15.1756392288,
-18.391202738,
-10.882317373
],
[
14.79903412,
-19.118294178,
-9.2985551629
],
[
16.0683330318,
-17.3576645541,
-9.1766503793
],
[
16.5564635525,
-16.2059532719,
-9.7255735469
],
[
16.6784384953,
-16.1662077953,
-10.7848653917
],
[
16.9265038221,
-15.1064624912,
-8.9775134752
],
[
17.3948918679,
-14.2649953607,
-9.4783919265
],
[
16.7221704738,
-15.1177655443,
-7.5977209471
],
[
17.0169985388,
-14.1273778957,
-6.6779161004
],
[
17.066927459,
-13.2294479759,
-7.0877038459
],
[
15.8925342574,
-17.3672863453,
-7.7649488826
],
[
15.4086373446,
-18.2196343178,
-7.303016123
],
[
16.1437936032,
-16.2630541609,
-6.9859194778
],
[
15.921555559,
-16.1915547501,
-5.9237183248
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_115938",
"chig_aimd_test_77224"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880213510357135745846374
|
4880213510357135745846374578289379893664632884706955327887782998654639261653694057782293591546971212538483056172183761127884173846515037476275021253850009
| 2025-04-16T18:06:12
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.25744
|
[
[
0.2669064036944963,
-1.3840705018347421,
0.7248341848520415
],
[
0.24934324724610624,
-0.022407882500722804,
-0.14288704787900167
],
[
0.2420613361256396,
0.6590073549384144,
0.3061397446896271
],
[
-0.5226533472307959,
-0.2570752074800298,
0.004201565895676616
],
[
-1.824511549721547,
-1.4057179240570736,
-0.49167378289254626
],
[
0.011477515001465282,
0.37951722809323596,
-0.2791262616335379
],
[
0.36310855007173154,
1.0723813759248497,
0.8629781575323431
],
[
0.014057165281129708,
-0.5728281062690488,
-0.6948911702359252
],
[
-0.9291863740690718,
-0.08784373921995167,
0.02621439621523626
],
[
0.9780474054860087,
0.6447984480842586,
-0.34204923665099035
],
[
0.9618094517004211,
0.3122769707610383,
-0.3007187086926843
],
[
-0.5790881863060827,
0.1277089911847562,
0.32684206649483744
],
[
2.2704464567165727,
-0.9347051179898123,
-1.9365687856830067
],
[
-1.4892555947744608,
-0.4681283011876888,
0.19008724595563428
],
[
-0.008983667664212892,
0.018721566920556182,
0.978178564366646
],
[
-0.5660052076925955,
0.46842131611353777,
0.6251020142114092
],
[
-0.3785182681797568,
-0.1234014532673463,
0.25711073194448464
],
[
-0.8835249417761767,
-0.6835540197269894,
-0.030949784197384506
],
[
0.8602319980604568,
0.43371409665747335,
0.08375250461004947
],
[
0.6268225602172053,
0.8290883164108171,
0.20545620140739507
],
[
-0.5070435438013334,
-0.807307218254641,
-1.0515116006923229
],
[
-2.3379693940902073,
-1.1540601606710315,
-0.4636954357896665
],
[
0.3160548662608699,
0.43675613913529543,
0.0335483899285535
],
[
1.0274958490930535,
1.39522380677742,
1.1781237798194562
],
[
0.5140788218034296,
-1.7294894114935653,
0.29855238848217563
],
[
0.504797352730566,
1.9448745143180857,
0.9989903657412481
],
[
0.5267565657351032,
-0.11441849037803142,
-0.7929738165882849
],
[
-0.4221497718923132,
0.0788433256687794,
0.058650316654648565
],
[
-0.36648689534829015,
0.06698497099307148,
0.08588761880306542
],
[
-0.09146612709093126,
0.008165317883193277,
0.08495059744645493
],
[
1.2700221842676318,
-0.4989932212354791,
-0.11422557253567309
],
[
-1.1997586031700582,
0.4010652661703906,
0.7490133598723573
],
[
0.5297764554235628,
-0.23791838083432088,
-0.19975390852450436
],
[
0.66872513681707,
0.23505326134615204,
-2.345436258280343
],
[
0.1608388155734829,
-0.0915191131017979,
0.9432738800456185
],
[
-0.7277761302463729,
-1.2689843311201081,
2.8221452999759657
],
[
0.266801375907858,
0.6474152555115392,
-2.5259515889921054
],
[
-0.1269355429118154,
0.0018020985297111428,
0.08461690421963812
],
[
-0.8892408730057427,
0.25484134860940866,
-1.9870206872456406
],
[
0.4407265062107546,
-0.05917505013818806,
-0.5744937777937881
],
[
0.27506908479438374,
0.9165336319588773,
1.9885047989605482
],
[
0.5485604806384607,
-0.45643613460984744,
0.3454079353068394
],
[
2.365711385815218,
0.6323526621704724,
-0.9915089543441439
],
[
-0.7512322633652194,
0.8006623420078364,
0.4200809010974349
],
[
0.08261251624622183,
0.20782656891714607,
1.931193677063396
],
[
-0.8475914684203101,
-0.5737322508290646,
-0.5214093515073059
],
[
0.2530670138568582,
-0.3602568457968727,
-1.012242373321303
],
[
0.04845412051374428,
0.3253114967805704,
-0.723922331306365
],
[
-1.0734923950471158,
-0.447917893213334,
-0.7066967865243792
],
[
0.1672032186222571,
0.1835554765559786,
0.3496282661743184
],
[
0.4954490742627354,
-0.17505127895579226,
-0.08760104631027756
],
[
-0.30156044393885323,
-0.6136185671277906,
2.3408791946742284
],
[
0.5387523406313728,
0.3616090367123342,
-1.8185434179240296
],
[
-0.2936993275823036,
0.2974234887581529,
-0.18855077953401578
],
[
-1.4977709381583628,
0.5628125365874356,
1.2600515351420678
],
[
0.697355425190876,
-0.06645345915327333,
1.0189027954329433
],
[
-0.1916172986535668,
0.19862789320740024,
-2.9463128544420263
],
[
-0.4843140118332482,
-1.7451729332889063,
0.6233312441504278
],
[
-0.398509785043793,
0.2582295308020151,
-0.27501790561954914
],
[
-0.1293436498928436,
0.6948389026056495,
0.290930735043779
],
[
0.457165745339903,
-0.2916146741835312,
1.9124413367863848
],
[
-0.07736783996324152,
0.009925072775111902,
-0.09415025548723624
],
[
-0.35835282157853005,
0.6189242050788812,
-0.1342423606139101
],
[
0.41014815743260274,
-1.0623107086288144,
-0.3240101176862323
],
[
0.9395190244263338,
-0.9413812410711887,
-0.13044153680021434
],
[
-1.1779418635404675,
1.259416443161368,
-0.5299350787561147
],
[
-0.34578006733755423,
-0.8339229334332419,
-0.42266006157215086
],
[
0.979983011238971,
0.7880679302247238,
0.35750321679952285
],
[
-2.44757309638281,
1.6135564877531792,
-0.39398264852002784
],
[
2.4627479203643956,
-0.7038207743183847,
0.28026188256990864
],
[
2.6060753491514,
-1.1680281433556048,
0.5885700862849859
],
[
-2.031325623781805,
0.19182946583039878,
-0.3632366612771343
],
[
-0.8746248266727515,
1.4323206784525109,
-2.3056585018061613
],
[
-0.16035603388377717,
0.1068274334220806,
0.12896521842626413
],
[
0.05974584161371238,
-1.0305684662842125,
1.1034614455173801
],
[
0.1311488450782843,
0.25096110836560076,
-0.6221498101245465
],
[
0.5726237405965899,
0.9922738500784574,
-0.07761138458929823
],
[
-0.5185388686549516,
-1.5097588734543186,
-0.3097442873336519
],
[
-0.06595380096195529,
0.8302566372697733,
0.3814744233598702
],
[
0.26018915332428266,
0.465484184413394,
0.22532309012343965
],
[
-2.092766342900877,
-1.085562552267083,
-1.4055282824655926
],
[
0.2910761635752476,
-1.0036694043852172,
-0.3294149302548274
],
[
2.1336174198431266,
2.580365563599738,
1.7032557087999447
],
[
-0.4625696517693435,
-0.3882330731327812,
-1.6815460078784192
],
[
0.21282226646028063,
0.2249381007128283,
0.8864389655673084
],
[
0.410125863144033,
-0.15330836381648552,
2.9254228312171584
],
[
0.39436187183794064,
0.1827921998991337,
-0.711407763172125
],
[
-0.36641977574352247,
0.31809636512254624,
0.753175575382704
],
[
-0.3717913223927028,
-0.31737408241874704,
-0.0033678688929392577
],
[
0.167035185592418,
-2.094688990591815,
0.3173710347435123
],
[
0.045282121898547016,
1.6146104010607345,
-0.436031483598635
],
[
-0.853797395078017,
0.12297135009984515,
-0.9020451417190138
],
[
0.5380433452473693,
-0.340585547081294,
-0.36170084520764173
],
[
2.402748868640311,
0.16809589358306365,
-0.49270507809603814
],
[
-0.5808416308775823,
-0.4060109872819528,
0.3260874893181045
],
[
-0.36538011303882806,
0.09118255179489412,
0.2954488591564928
],
[
-0.7688653775659395,
0.21440456229824134,
0.25005299910664114
],
[
-2.0025531994542396,
-0.6560601686311348,
-0.7997355358055395
],
[
1.173866517658865,
1.435066647444695,
-0.305844800476509
],
[
0.9366184376176208,
-0.1625393639316897,
1.9587777774421389
],
[
-0.5258062924334989,
-0.24090556243677924,
-0.45958169464238346
],
[
-0.6022444227395547,
1.3848005044087566,
0.7111164217465165
],
[
0.4002344943916509,
-0.06889017890670616,
-0.37824667949926344
],
[
0.4568275214173132,
0.4753837165815835,
0.00739483020905192
],
[
-0.30476206759001523,
-0.383308933371475,
-1.260037366173365
],
[
0.4672918014121909,
-0.9779415477520966,
0.3860810633901827
],
[
0.000769995148054315,
0.39373300582236315,
-0.9155894267963562
],
[
-0.43644757562347214,
0.6450556582683766,
0.7446545665882318
],
[
-0.18347487643057442,
-2.9978758023383123,
-0.6533127465509371
],
[
0.44144324323408207,
0.39030548412898125,
0.395095713938523
],
[
-0.14709295399074915,
0.8643034010122245,
-1.2900955665865224
],
[
0.08193498266673971,
-0.17634847838123707,
-0.131587808273075
],
[
0.40644423608567837,
-0.17633581692331993,
0.1242923730937543
],
[
-0.06987121468021106,
0.46290824304564476,
0.3814854140386854
],
[
-0.5650204439592054,
0.6877922856189971,
-1.087445664535266
],
[
0.24290506052412694,
-0.36098450547055033,
0.21833262655298705
],
[
-0.5321352689788079,
-0.29897309011580536,
-0.09043763738133848
],
[
0.27126942834914847,
-0.5761278160822741,
1.2565096222241168
],
[
2.125633887624269,
-0.3449106118524422,
1.0475127841127752
],
[
-0.9882809002737365,
0.5100460535775393,
-0.296945923491148
],
[
-0.716419809315983,
0.8235269376904537,
0.7345834693522973
],
[
0.23420062521874171,
0.07627656542267472,
-0.0813100405330269
],
[
1.0669311448318413,
0.3447426903892859,
0.7265424830129881
],
[
0.24310932551445746,
-0.3120139999264988,
-0.01735086682032095
],
[
1.1995921837754104,
-0.20646853299596657,
0.850751450487439
],
[
0.3576596550577769,
-0.10534795852735156,
-0.23251295328840163
],
[
-0.6292236657086093,
0.17231920681845095,
-0.7503293215484659
],
[
-1.4063754001239173,
0.8163591620075277,
0.16845064298038612
],
[
0.2832876934559672,
-1.2757072142472288,
-0.8506147840222703
],
[
0.27018888053695245,
-0.03167675270185709,
0.30804967649987564
],
[
0.22927916305782026,
1.532949864270021,
0.016988386668228956
],
[
-0.9807581738292315,
-0.5492084762584135,
-0.024072500944823036
],
[
-0.38922234307169706,
1.0817965127681421,
0.8939500319329022
],
[
0.7125051167363297,
-1.9993218772963703,
-0.9388751649370569
],
[
-0.02193937862526407,
-0.32390514432236606,
1.245071199099814
],
[
-0.7892655305350422,
0.48522426807056507,
0.11184810829644692
],
[
0.4918915801051467,
0.6168298018404963,
-0.8758966650864217
],
[
-0.2469230774576534,
-0.49353037222277124,
0.0018948077218961616
],
[
0.5712121336197443,
-0.6784524916613288,
-0.4369777404996621
],
[
-0.08503215269150857,
0.1935489832458032,
-0.11253776454840288
],
[
-0.2764401985076866,
0.25681202167554074,
0.7870134890162795
],
[
0.43147974798190375,
-0.0926468753898848,
-0.3235485037337149
],
[
-0.8111333976378343,
0.6166873175809956,
-1.3969187414266901
],
[
0.2329024352988456,
-0.3931099303897316,
0.2937491407455598
],
[
-1.980693740669729,
-0.8741248691561871,
-2.2728468302216926
],
[
1.284285149261264,
1.4095665854874002,
0.752511326401879
],
[
0.7185969814272383,
0.17134529498580722,
0.6062318078158335
],
[
-1.7280082032335462,
-0.24874158445313724,
1.3469079037778482
],
[
0.6218960938823939,
0.5119354788872799,
-0.5996446958992814
],
[
0.5626923357319501,
-1.432439671122457,
0.8786098035413672
],
[
0.2869716144341637,
0.22530372650114472,
0.27610349298043685
],
[
0.19007396407811578,
0.6508360777616818,
-2.888977819178836
],
[
0.47183586613920186,
0.056195150302629816,
0.9131629330817914
],
[
0.4035364491442233,
-0.13233765611091688,
0.5401850500380803
],
[
-0.665074593324971,
-0.1782940407803459,
1.1903253707550596
],
[
0.1082348335186469,
0.8345761101010936,
-0.48896345537377706
],
[
0.05511481473924479,
0.10030610231010387,
0.099416434207453
],
[
0.01011378645832949,
-1.5577151807087173,
0.14454683358094395
],
[
-0.5404656701775953,
-0.052171239382890484,
0.1872289238716943
],
[
2.298431432513088,
1.3371462272123966,
-0.33124825112886286
],
[
-2.365134485383531,
0.08135381004744709,
1.8402428982489643
],
[
-0.03439841376290548,
-0.8930299877600323,
-0.9653490326025898
],
[
-0.752572503039939,
-1.5698938025133775,
0.4630540933535967
],
[
-0.10399635265668962,
0.17475386394882314,
0.17025597422275696
],
[
0.589500416361773,
0.894636697653534,
-1.2671659384124456
],
[
0.07108825752584388,
-0.2942344966323834,
0.04675584158513191
]
] |
[] | null | null | null | null | null | null | 3.756553
| 1.327824
| null |
CO_5613221384185776757228171
|
5613221384185776757228171841762850743916404275777826589962808925665952617548370884293427287440988774527507619996816323092958016707460939205684500598372377
|
6684711524247744069459119148907161368787676952744392895784557600565430373239465891407426303695894297272954966825351442360018267653713775578054992920053722
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.7324135328,
-16.4845716842,
-14.455413155
],
[
15.6278367599,
-17.2593782888,
-13.6353398896
],
[
15.2802541835,
-15.7273563719,
-14.8626585883
],
[
14.4064145995,
-17.0498178543,
-15.2265399571
],
[
13.6833789504,
-16.0740205769,
-13.4707837915
],
[
12.6930405646,
-16.2020463067,
-13.9177257645
],
[
13.6042226485,
-17.0008025751,
-12.1806087108
],
[
13.6638009445,
-18.05037044,
-12.4172684326
],
[
14.5401362674,
-16.8300258875,
-11.5896250295
],
[
12.3398573052,
-16.8126667603,
-11.2746433996
],
[
11.1815048364,
-17.600129135,
-11.3681020259
],
[
11.2405196384,
-18.3930853428,
-12.1265101974
],
[
10.0914621523,
-17.391741669,
-10.5089095594
],
[
9.3296421596,
-18.1119997601,
-10.5668309403
],
[
10.1946873511,
-16.4507174189,
-9.5310744574
],
[
9.1352821431,
-16.40909431,
-8.681161252
],
[
9.2728439918,
-15.5966843753,
-8.1702065891
],
[
12.3974838179,
-15.852704751,
-10.2510248441
],
[
13.273664732,
-15.2653501797,
-10.1293711217
],
[
11.3556342855,
-15.707335057,
-9.3328965256
],
[
11.5047567482,
-15.0068660753,
-8.4561173054
],
[
13.9679825835,
-14.5990757321,
-13.3021041992
],
[
13.304099219,
-13.7397626379,
-13.8530982778
],
[
15.0526279011,
-14.4782402825,
-12.5723446153
],
[
15.5294796237,
-15.2677735093,
-12.2436657928
],
[
15.8965629133,
-13.3624448002,
-12.7077481247
],
[
15.2778001744,
-12.46330767,
-12.4862598815
],
[
17.0381160193,
-13.3819842632,
-11.6389312986
],
[
17.8033861436,
-14.1348185952,
-11.9111123006
],
[
17.5709258627,
-12.4277338728,
-11.7150816545
],
[
16.6025519048,
-13.6276930522,
-10.1786272543
],
[
17.6348438819,
-14.0294912697,
-9.3076848021
],
[
18.6437576945,
-14.0534472042,
-9.6711019227
],
[
17.3860940216,
-14.2986768151,
-7.9395861033
],
[
18.2412020266,
-14.612737117,
-7.3844637788
],
[
16.0951358983,
-14.2622638731,
-7.4823578166
],
[
15.9682736872,
-14.6409553684,
-6.0705008382
],
[
15.0275556142,
-14.570525785,
-5.8645683926
],
[
15.3316201374,
-13.5704167257,
-9.6086419144
],
[
14.4455113545,
-13.2186156472,
-10.142316682
],
[
15.0219358081,
-14.0103386254,
-8.3554964089
],
[
13.9741449492,
-13.8527076936,
-8.0550848164
],
[
16.5654762034,
-13.3786709262,
-14.090198737
],
[
16.6377402476,
-14.3981083106,
-14.8146584303
],
[
17.3108354718,
-12.2650950363,
-14.3007458649
],
[
17.2566174499,
-11.4812666043,
-13.6107937132
],
[
18.120128003,
-11.8242941966,
-15.4121693937
],
[
17.5993289433,
-12.2515485905,
-16.2630085886
],
[
18.1062746796,
-10.2518332108,
-15.4117982506
],
[
18.787618683,
-9.8889563758,
-14.6524084695
],
[
18.3269177016,
-9.8314471862,
-16.3940937723
],
[
16.5808067188,
-9.8834639062,
-15.1707538698
],
[
16.2350587478,
-9.8616409728,
-13.9148645751
],
[
15.8933079007,
-9.8631282241,
-16.1914994852
],
[
19.5808659735,
-12.390788938,
-15.3508447722
],
[
20.1291279039,
-12.5223574739,
-14.2669301578
],
[
20.2151540037,
-12.6572803219,
-16.4925521663
],
[
19.59131109,
-12.6180410015,
-17.8610094888
],
[
18.9487960105,
-13.5125901612,
-17.8667711841
],
[
18.9987630359,
-11.7559952561,
-18.114827392
],
[
21.5320193764,
-13.2695483883,
-16.6215389442
],
[
21.6430138309,
-14.055632833,
-15.859227045
],
[
21.6367987458,
-13.796791485,
-18.0257825327
],
[
21.1796749696,
-14.7663099242,
-18.0439947025
],
[
22.6317162811,
-13.6606098277,
-18.3923992231
],
[
20.7433269514,
-12.8927176592,
-18.8023521737
],
[
20.3911512561,
-13.2548708407,
-19.7515619886
],
[
21.1508434221,
-11.94939366,
-19.1122729855
],
[
22.675361176,
-12.3085564169,
-16.337787493
],
[
23.8175190923,
-12.6652060049,
-16.3619400542
],
[
22.2257931018,
-11.0326875335,
-16.1735940448
],
[
21.3051697104,
-10.820593086,
-16.3946244436
],
[
23.0644628221,
-9.8998984315,
-15.8987778134
],
[
23.9410402335,
-9.9022782874,
-16.5668789312
],
[
22.0602477892,
-8.6869480554,
-16.2321875536
],
[
21.2935329446,
-8.814166482,
-15.4219846837
],
[
22.5209655466,
-7.7529613788,
-16.0150249423
],
[
21.3942324386,
-8.6561211133,
-17.6116834099
],
[
22.0916474621,
-9.0073461687,
-18.4150010403
],
[
20.601203264,
-9.4461804067,
-17.6862278092
],
[
20.6384943945,
-7.2905729988,
-17.8655745176
],
[
19.5714681837,
-7.332763229,
-18.5243829513
],
[
21.1201938127,
-6.310747357,
-17.3450682126
],
[
23.5583833948,
-9.8370520792,
-14.4939124791
],
[
24.5404108045,
-9.1677482986,
-14.2176686446
],
[
22.7936196846,
-10.5879281122,
-13.6725323037
],
[
21.9701978343,
-11.1642999549,
-13.8745406556
],
[
23.1670275793,
-10.5484823059,
-12.267849777
],
[
24.1723055267,
-10.0873748948,
-12.2214054476
],
[
22.2046469093,
-9.5757669576,
-11.4471628136
],
[
22.4147791738,
-8.6461293022,
-11.8991424158
],
[
22.7053399079,
-9.5855376944,
-10.0583993137
],
[
22.0165313218,
-9.1204068593,
-9.5335110524
],
[
20.6914264055,
-9.9619461007,
-11.5865036159
],
[
20.122320609,
-9.0934281578,
-11.2602116538
],
[
20.5333677484,
-10.1266687076,
-12.6633538058
],
[
20.6112803883,
-10.9252823201,
-11.0793682847
],
[
23.1653371421,
-11.8992508821,
-11.5528233067
],
[
22.2720523842,
-12.7743584642,
-11.6401193753
],
[
24.1457951001,
-12.0281169833,
-10.6506881006
],
[
24.7382472272,
-11.2394245175,
-10.3817034373
],
[
23.8638242537,
-12.9945550714,
-9.5940887368
],
[
22.8169287074,
-12.8913512478,
-9.2334517467
],
[
24.4688834624,
-12.8567394087,
-8.7004324758
],
[
24.1430171616,
-14.3552549824,
-10.0669928709
],
[
24.9251409687,
-14.532664226,
-10.9752898491
],
[
23.3554248551,
-15.3048699246,
-9.3956021856
],
[
22.3886778699,
-15.0169976078,
-9.5348197844
],
[
23.3639936819,
-16.600180174,
-9.9825233017
],
[
24.1521920855,
-16.76267127,
-10.7260354754
],
[
23.5513384683,
-17.6572167387,
-8.7915072029
],
[
24.3800425035,
-17.2532784169,
-8.1979049963
],
[
23.9738439411,
-18.9249185786,
-9.2756740804
],
[
23.2714829223,
-19.3462554932,
-9.8102754357
],
[
22.2772643388,
-17.6934529928,
-7.9867131786
],
[
21.875120292,
-16.6730449397,
-7.8573012939
],
[
21.5522258833,
-18.2138686804,
-8.6000918135
],
[
22.3616036183,
-18.1969991797,
-7.0623077082
],
[
22.0123552795,
-16.8609619925,
-10.8150954837
],
[
20.9782903626,
-16.3629189996,
-10.4187529424
],
[
22.1193079241,
-17.6995166372,
-11.8972063489
],
[
22.9882861858,
-18.1581795009,
-12.1162388568
],
[
20.8923698067,
-18.0833815219,
-12.5835585276
],
[
20.4104753751,
-17.1707597516,
-12.9815246452
],
[
21.2309829083,
-19.1500075956,
-13.6342169201
],
[
21.313162861,
-20.0691299232,
-13.0349742203
],
[
20.3927729058,
-19.344886946,
-14.2676802662
],
[
22.5427199658,
-18.9180120608,
-14.3889851017
],
[
22.8590485564,
-17.8694305251,
-15.2234542914
],
[
22.2659181159,
-17.0118112493,
-15.5352976492
],
[
23.9937978701,
-18.253462749,
-15.980942179
],
[
24.7005446264,
-17.554623957,
-16.2801189053
],
[
24.4654842839,
-19.4647074609,
-15.5184878305
],
[
23.6049947864,
-19.853529325,
-14.4638225911
],
[
23.9363717227,
-21.0884278614,
-13.8708473237
],
[
23.4432539947,
-21.5543631928,
-13.0262951063
],
[
25.0951309545,
-21.7641613818,
-14.1807570476
],
[
25.4502337065,
-22.5655629206,
-13.554300127
],
[
25.6271657983,
-20.1278353968,
-15.8734516269
],
[
26.2954076234,
-19.7598597657,
-16.6436564561
],
[
25.9195146457,
-21.3173036376,
-15.2335838489
],
[
26.821574194,
-21.8652892157,
-15.4291709307
],
[
19.9563268433,
-18.7201820688,
-11.5388921356
],
[
20.2672494626,
-19.2391023754,
-10.4878476242
],
[
16.3517071453,
-18.7766289507,
-12.3670854846
],
[
15.5581224124,
-19.6684394945,
-12.7335619475
],
[
16.3831767063,
-17.5647733131,
-12.8943415854
],
[
18.7181749055,
-18.7033487568,
-12.1132657772
],
[
18.4835317528,
-17.9748171638,
-12.763417986
],
[
17.4602893461,
-18.9780809588,
-11.3793907318
],
[
17.4228397796,
-20.0583534668,
-11.1784282407
],
[
17.2693724792,
-18.1480391568,
-10.0641960249
],
[
18.124497301,
-18.3917868163,
-9.4707284499
],
[
17.315231471,
-17.104439566,
-10.4358271335
],
[
15.9179077956,
-18.358627072,
-9.5132034788
],
[
15.1706055069,
-19.4960488928,
-9.8362336948
],
[
15.5121134956,
-20.2342605798,
-10.5505696032
],
[
13.8835629014,
-19.6298904547,
-9.3831364641
],
[
13.3731390095,
-20.5196339842,
-9.7236425048
],
[
13.4258564006,
-18.9074580578,
-8.2997984185
],
[
12.4108914401,
-19.3900816196,
-7.6087536696
],
[
12.2547079658,
-18.7623065641,
-6.8504253132
],
[
15.3638299509,
-17.4326835871,
-8.6079718584
],
[
15.9391161099,
-16.5477773224,
-8.376288348
],
[
14.1788143547,
-17.7878040348,
-7.892731951
],
[
13.7820429064,
-17.077260789,
-7.159797488
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_13074",
"chig_aimd_val_131475"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880254461624360986831568
|
4880254461624360986831568907145748010346141008897489974544184108619264768448580066285162471936594554019947487020472434540524727226131968904896886582383719
| 2025-04-16T20:37:32
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.84309
|
[
[
0.5306040461912763,
-0.547441314427219,
-1.0549296963615857
],
[
1.0538719272006307,
0.1334074908004351,
1.2206044024503593
],
[
-0.1459785252818142,
1.6019682251317333,
0.740792805596673
],
[
-0.3578636452131086,
-0.030630673552338145,
0.21778192796490306
],
[
-0.22335327693710594,
-2.082440299468142,
0.3025722149728727
],
[
0.7384417799401082,
0.04725333919239961,
-0.353526550288199
],
[
-0.8193349828563208,
0.6133000034316033,
0.4627489122170563
],
[
0.6973992436857911,
-0.3323122516972175,
0.13863759266506073
],
[
-0.05311170570097166,
0.8045780822258518,
0.11465260897996928
],
[
-0.5720227091077766,
-1.4507036078374098,
-0.6553885508069743
],
[
0.23944714099141728,
0.6944975711427757,
-0.05846550780532547
],
[
0.36354831328127135,
-0.08351433423273259,
0.28355936377061863
],
[
0.1811858002154326,
-0.1939182988980645,
0.2905378733791908
],
[
-0.4306587069948063,
0.29478201965171835,
-0.31286233393377866
],
[
-0.8404029222864318,
0.30014943017022294,
-0.9675999856659115
],
[
-0.2828386810963177,
0.2662602176317142,
0.10124780130397196
],
[
0.45922067302058234,
0.36632374404110385,
-0.06497158693543553
],
[
0.148339483094278,
1.3788052809553135,
1.097398024888283
],
[
-0.23554721603095935,
0.11962609658983073,
-0.40822902273160083
],
[
1.181568741290141,
-1.6023568935217354,
0.8083592893513626
],
[
-0.14927210981204553,
0.1841655503883677,
-0.2648998088776734
],
[
-0.6648633350084322,
0.026686674309936573,
-0.34527183211736134
],
[
1.1641976128717864,
-0.6608280878252751,
-0.8826226475904104
],
[
-1.454946243878013,
0.35385837681393456,
0.7913423933139958
],
[
0.2671765964308866,
-0.14496848761308453,
0.3817395656630144
],
[
-0.561116880836436,
-0.03701440484860545,
-1.1005242267408013
],
[
0.13987808084089218,
-0.07896357006248247,
0.3754959920527428
],
[
-0.3721792860078066,
-0.40940364030528303,
-0.27992052661678735
],
[
0.4761718970989179,
-0.6277672497423974,
0.06169545850933883
],
[
-0.6422787417668672,
0.05028877202455637,
-0.21488339289469632
],
[
-0.21654539088232239,
0.45106094435607846,
0.08671622999775482
],
[
0.958733993640561,
1.0172358694633081,
-0.3069020934382086
],
[
0.3421879058741705,
-0.18193939778226864,
0.920821602168597
],
[
-1.3049043947049417,
-0.6922032295244381,
-0.9245416244926321
],
[
-0.10232012855645001,
-0.351416138591416,
0.4164821381518017
],
[
-0.5287205937807682,
-0.1641091071572774,
0.8387799100515627
],
[
-0.15947252371778362,
0.031103158453572248,
-0.671577804374994
],
[
-0.19162618044996516,
-0.4218392763720821,
-0.05236641849142746
],
[
0.8947311919126423,
0.8373569749747152,
0.7419063499355623
],
[
0.08371843595474696,
-0.2853788095589203,
0.4978026305782005
],
[
0.9721769734488733,
0.46573032228453887,
-0.7279554723282438
],
[
-0.2637379752131454,
-0.23873656734702434,
0.09466539695720214
],
[
2.1287112994616457,
-0.4112406836969267,
3.318379874434512
],
[
-0.25821421623396057,
-0.19737219386678118,
-1.015933429124915
],
[
-1.433162892619074,
0.28184072800412147,
-3.1486454526842684
],
[
-0.6779371624327993,
0.32595338616549924,
1.611250679256771
],
[
1.0684950865899285,
1.5541801849250936,
1.4489231314750337
],
[
0.13745062656440066,
-0.48217806769295846,
0.10537997544414783
],
[
-1.2954383997811698,
-0.6882774564683957,
-0.7929543005822283
],
[
-0.32297399518285963,
0.6353373566522481,
0.07595486969595605
],
[
0.48703839131176035,
0.2745564250028233,
-0.1587361482371624
],
[
-0.20150772044971527,
-1.4052506338094315,
-1.1690757980443744
],
[
0.49504289262468826,
0.12581753590561826,
-0.7390651029963525
],
[
1.1647401344383699,
0.7419867976772047,
0.8270839502065097
],
[
-0.19964567251545384,
1.6591932882994451,
0.5760296646128843
],
[
0.1492671546186505,
-2.710055979069245,
-1.430957458762294
],
[
0.08768705061694618,
-0.009801633764689564,
0.6369846142320648
],
[
-0.5376958422421451,
0.03710710587737466,
0.7190927592749092
],
[
-0.021634387968425754,
0.2554494441740338,
-0.20579233549553827
],
[
-0.08232820624276203,
0.10745023129857471,
0.30089744668178536
],
[
-0.7495387926885175,
0.3101510948335776,
-1.159622312194758
],
[
-0.017124702106518022,
-0.19933289668107396,
0.5614017622790023
],
[
0.4366681184649224,
0.6956067698233167,
0.15244029611206078
],
[
-0.570499837494616,
-0.560868361969014,
0.08048728250747132
],
[
-0.050344027465017455,
-0.18427177275485243,
-0.10979078601379742
],
[
0.20988064760258146,
0.3784730020391053,
0.9285915440551336
],
[
-0.009004389134670448,
0.13063608460459555,
-0.5497543366620623
],
[
0.1490079743301842,
-0.2663076960580495,
-0.4576998531459279
],
[
1.2439014088260125,
-0.16655683663749565,
-0.4149562379113765
],
[
-1.6986186001807007,
-1.4126225710794211,
1.3753256004772
],
[
0.5777196957703926,
1.9557948190467918,
-1.6239281347477528
],
[
0.041289319035310745,
-0.9825084455531206,
0.17253118895785796
],
[
0.5576913619010655,
1.7456563299559362,
0.7794860114637747
],
[
-0.5711046867408884,
-0.7582012517098216,
-0.23448793119580277
],
[
0.5848067733669248,
-1.5573447874855695,
-1.1165586529646196
],
[
-0.31338491499668364,
0.0036753249013513787,
0.019042914341533743
],
[
0.3763459641854614,
0.2363533179671294,
0.44537372113876816
],
[
-0.413422228677916,
1.6013450163633105,
0.6380847270308123
],
[
-0.20679175256030263,
-0.02738257285384654,
-0.08619945584462746
],
[
0.005607722431901602,
-0.3616872721682928,
-0.010022500421633544
],
[
-1.169177533253304,
-1.6442716961973407,
2.076114925710342
],
[
0.71049553683046,
-0.007143247339563633,
-0.8299245740049793
],
[
0.37466346241846593,
1.6486768386352815,
-1.2707910147683643
],
[
1.3488150981226625,
1.888462002185032,
-0.8899054104272597
],
[
-0.9596077349189718,
-0.5814730738114163,
-0.5400500597942907
],
[
-0.025114212666885065,
-2.1707408062927596,
1.1853689718956215
],
[
0.0640558476038347,
0.30649934043480054,
0.47759612471660157
],
[
-0.009693215439352677,
-1.7516938507878155,
-1.0435799252118119
],
[
-0.2017418063979899,
0.5364568262022976,
0.22941237911924112
],
[
-0.4159204189523779,
0.8504431917431391,
-0.08740278143056542
],
[
0.3192860006601753,
-0.06705838731256522,
-0.1681126884505179
],
[
1.0712837665736163,
0.11263216356766001,
-0.40801436843408617
],
[
0.01697798375535184,
-0.1405357392240221,
0.0739624819437765
],
[
1.3095996513349812,
1.3431117113420536,
-0.4382943280376493
],
[
-0.26469056964597765,
-0.5752671879707885,
-0.03273167555183395
],
[
-0.5562299689723497,
-0.7959160803558328,
0.8344861519800356
],
[
-0.8088405608091438,
-0.11057059358765212,
0.05845597293566254
],
[
-1.9035742073250985,
-0.9791249355554944,
-0.8490358814441468
],
[
-0.11497844083736365,
0.8336150692540394,
0.7961556902154704
],
[
0.9371674436574939,
0.7501708941378934,
0.871221539439763
],
[
0.04414890644870085,
-0.4449676265771563,
0.10877841088700825
],
[
0.8951189677691824,
1.4234806025512101,
-0.9664984578750907
],
[
0.043396092569782316,
-0.10800514493035382,
0.12646106885826291
],
[
0.11235422919194572,
-0.5842656450233056,
0.17214361718671292
],
[
0.7207434672584737,
-0.04168496170355064,
1.0919227865315182
],
[
-1.4297929502185198,
-0.9993454525597574,
-0.7238739168083503
],
[
0.5726085675277427,
0.16513526212994928,
0.23016781617577242
],
[
-0.558551881167007,
-0.42472034445359985,
-0.0627320626542441
],
[
0.4525835792301808,
-0.4058420617186521,
0.007402686136197155
],
[
0.03133060210251831,
0.1889433173831103,
0.36676406780519577
],
[
0.670195514945451,
-0.8909559304749777,
1.8822272505061095
],
[
0.43253110069803424,
0.8285279115213383,
-0.3673282305870846
],
[
-0.6215254938527123,
0.5920366018945408,
-0.3117519325099753
],
[
-0.10147595789123186,
-0.051005201559221724,
-0.2410652279654158
],
[
-0.5875991813104979,
-1.2149394109354308,
-0.6593646268312214
],
[
0.28380593974507845,
0.4500951714489947,
-0.22190492370457296
],
[
-0.175301133902268,
0.034779286090811344,
-0.0871377779054899
],
[
0.0004343835185227816,
0.1866618685194711,
0.15425166283985184
],
[
-0.06156637857859364,
0.9189263536222473,
-1.102071874320937
],
[
-0.3826909627948616,
-0.3423782930576286,
0.09609890093638161
],
[
0.5565963539583361,
0.23167234731475267,
-0.05904837569396742
],
[
-0.6400989818528011,
0.06576851863451537,
-0.19921301691994361
],
[
0.014781918778779908,
-0.42733154905649817,
0.5004058785718253
],
[
0.1259948480180916,
0.0819186612774023,
-0.5027176545251887
],
[
-0.09004874313683262,
-0.5281121689583721,
0.880128533581575
],
[
0.05595696359848133,
-0.18495657449554168,
-0.348694605423882
],
[
0.33148295477560025,
-0.15752647151372634,
0.04906094530664208
],
[
-1.051074213036783,
0.2412515769791879,
0.410400322625752
],
[
0.29024170193256293,
-0.41792760153513886,
-1.575439670743707
],
[
-0.10384621111316157,
-0.12006757955896728,
0.24335690286792297
],
[
-0.24593458576437782,
0.13340205124436882,
1.4171560968366248
],
[
-0.019792568978534843,
0.020522536177747314,
-0.1271960592793355
],
[
0.4143549941737523,
-0.30019718343155705,
-1.6032300497553464
],
[
0.2049931642993886,
-0.37957783873446665,
-0.7023543826580563
],
[
0.41578480828898684,
0.9552114742774295,
1.2576165297059545
],
[
0.0031672311803657913,
-0.19725835775448686,
-0.2700538222646977
],
[
-0.18557333688661556,
0.10888968368673911,
-0.380816253402683
],
[
0.14547919634826706,
0.3496996008227813,
0.17179819313138098
],
[
-0.6588925936389953,
-0.10201355147580647,
0.4431552040475875
],
[
0.039361408662315946,
-0.14592283990145394,
0.6760365124263238
],
[
0.46212489254932965,
0.5472581845204136,
0.13211375538443118
],
[
-0.08665171452262964,
-0.5926897023705116,
0.011184780352892344
],
[
0.31331650285107976,
0.3907601646203396,
-1.2939812899246141
],
[
-0.22264282302281155,
0.07009659842723509,
1.1802700751709896
],
[
0.4083184964899875,
0.8901544354264617,
-0.4739006688318694
],
[
0.02942862962268194,
-0.5882450272309547,
-0.2351032731525262
],
[
-0.16033422123674004,
-0.8179356318877405,
0.21532244316592228
],
[
0.297663512230858,
-0.265537654650639,
-0.38109413335562525
],
[
0.3476517780349929,
0.4000685212637338,
-0.14632431124858025
],
[
-0.7377891774325016,
0.32259891071676117,
1.8866953111108156
],
[
-0.03222922003003261,
0.15771767231762657,
-0.13543253221584386
],
[
-0.14232990835584575,
1.1082797057756657,
-0.11048317973118744
],
[
-0.3759123752394105,
0.23844790352180067,
-0.10599262619479344
],
[
0.01255990502449514,
-0.16158202927541201,
0.368883821170801
],
[
0.5193583667564614,
0.4460777477236836,
0.3659431138945336
],
[
0.4616025101295427,
-0.9198698159139298,
0.1682245735064343
],
[
0.09687527715445864,
-0.7542815549562784,
-0.10269394497195974
],
[
-0.18291104018531792,
-1.3149261930728158,
-0.9358492424843157
],
[
0.48272139471656844,
0.11586889534907065,
0.7281403002255371
],
[
0.05838327227562123,
-0.08019571794849743,
-0.5105970106737905
],
[
-0.6251898199118325,
0.850092472352087,
-0.5156005913554562
],
[
0.06412409648112243,
0.05848721160681851,
0.04989920021653852
],
[
0.6736488439173385,
-1.5968276732173754,
-0.5128856106896769
],
[
0.0752045075629183,
0.23003574571370314,
0.5576662131381018
],
[
-0.8412979074939118,
1.3104998175903604,
0.6736035777766869
],
[
0.10571872726762657,
-0.16178562214450773,
0.09142197661710673
]
] |
[] | null | null | null | null | null | null | 3.963859
| 1.051852
| null |
CO_9313290708383117582107746
|
9313290708383117582107746485430794726220465457127210404974282306899057263645681408433658238121504506545090903972668800845415473185170774784316431854219599
|
7446160876486228864272225579504716287277072910066363286468035316630039647783829720604218312336738005056589909222098875735591766867901287765387158247097889
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.1199947573,
-9.8406005433,
-19.5484431911
],
[
12.0770823384,
-10.9176356722,
-18.1659912018
],
[
10.9680671186,
-8.9802201766,
-19.1021467713
],
[
11.6528730219,
-9.6678139672,
-20.4066799193
],
[
9.8435966574,
-10.5345586224,
-19.7618896292
],
[
8.9244843679,
-9.9913410801,
-19.4461083648
],
[
9.6498774232,
-11.1065577357,
-21.2248984723
],
[
9.7303637056,
-10.2513463439,
-21.9210977761
],
[
10.3289552225,
-11.9455920931,
-21.4988284129
],
[
8.2327279783,
-11.5937609852,
-21.457083606
],
[
7.2877435749,
-10.7911130971,
-22.1117475725
],
[
7.5206128747,
-9.7823895644,
-22.4599413529
],
[
6.0046840895,
-11.2027519814,
-22.4094318264
],
[
5.3291523644,
-10.543500923,
-22.9110705326
],
[
5.588953735,
-12.4766184776,
-22.0476006896
],
[
4.3302970843,
-12.8421924048,
-22.458910026
],
[
4.0322676538,
-13.6839434263,
-22.0630282519
],
[
7.8195973843,
-12.9352340462,
-21.2212980005
],
[
8.4974449429,
-13.6092863984,
-20.6738428985
],
[
6.4871481555,
-13.3084125889,
-21.4411499497
],
[
6.207173512,
-14.3135175892,
-21.109316605
],
[
10.0388876996,
-11.6521638103,
-18.647795463
],
[
9.4413938232,
-11.5645249925,
-17.581047261
],
[
11.0931879448,
-12.5012419652,
-19.0488069307
],
[
11.263564264,
-12.4527377623,
-20.0472383675
],
[
12.0205736319,
-13.3172513926,
-18.2464025005
],
[
11.4690656962,
-14.14139745,
-17.7980376275
],
[
13.0647367525,
-13.8629787324,
-19.2853575221
],
[
13.221734062,
-12.9825037369,
-19.9437485304
],
[
14.0199931879,
-14.1479625606,
-18.7918815769
],
[
12.3141369608,
-14.9879115117,
-20.0485794377
],
[
11.6867305241,
-14.7782482708,
-21.2776219343
],
[
11.9214718236,
-13.9859063486,
-22.0193901275
],
[
10.6559469918,
-15.5784402317,
-21.6883313317
],
[
10.2055654661,
-15.3357199352,
-22.662340082
],
[
10.156391332,
-16.5887716384,
-20.8702841186
],
[
8.9707141745,
-17.2424406292,
-21.0586666207
],
[
8.4882913306,
-16.6993911878,
-21.7045872276
],
[
11.871260928,
-16.1247112191,
-19.3419779985
],
[
12.3765449966,
-16.2828047013,
-18.4041044479
],
[
10.7810666851,
-16.8984314101,
-19.6669182447
],
[
10.4480809766,
-17.6935499358,
-19.0258164912
],
[
12.6855779676,
-12.4787060134,
-17.2156070536
],
[
12.6265996594,
-11.1411025635,
-17.326288149
],
[
13.343593433,
-13.1056100914,
-16.2494711258
],
[
12.2951305976,
-13.9625081088,
-15.3015138126
],
[
14.165214549,
-12.3807296431,
-15.3430133204
],
[
13.8604621597,
-11.3114271247,
-15.3165028109
],
[
14.0136720132,
-12.9693234511,
-13.8645768067
],
[
14.5070213539,
-13.9713020802,
-13.8453997937
],
[
14.395955537,
-12.3478208144,
-13.0627444225
],
[
12.4808440745,
-13.1833395093,
-13.4682638211
],
[
11.9943236529,
-12.9128368742,
-12.3925427222
],
[
11.7270602052,
-13.867463335,
-14.4375617665
],
[
15.7009158072,
-12.4322469365,
-15.8416823878
],
[
16.133783941,
-13.3107165991,
-16.5181318464
],
[
16.5472093632,
-11.3737727766,
-15.5706991105
],
[
16.1366595149,
-10.1066618037,
-15.0145002759
],
[
15.1655620204,
-9.8083763526,
-15.4069145864
],
[
16.0281353576,
-10.19276542,
-13.9288927356
],
[
18.0364392543,
-11.4179015829,
-15.759361647
],
[
18.2293712201,
-11.4019535111,
-16.8589386506
],
[
18.4972483939,
-10.0807770612,
-15.1503695485
],
[
19.417245925,
-9.6357170174,
-15.5966732262
],
[
18.7038052252,
-10.1894575329,
-14.0761297691
],
[
17.2758785006,
-9.1618302346,
-15.3204408091
],
[
17.2058992241,
-8.761330614,
-16.3194694206
],
[
17.2692558877,
-8.3230293857,
-14.5939263609
],
[
18.7274813363,
-12.642120946,
-15.1569983064
],
[
18.2089351374,
-13.4407849472,
-14.4344308035
],
[
20.0256226635,
-12.7462967878,
-15.5391825682
],
[
20.3724153965,
-11.8834597569,
-15.9922767189
],
[
21.0139226549,
-13.8355373576,
-15.4850393428
],
[
20.4995660365,
-14.7682898285,
-15.5622982203
],
[
22.0622853459,
-13.6478232899,
-16.6024847854
],
[
21.5618009387,
-13.3831935323,
-17.5388132411
],
[
22.7052640771,
-12.8000499122,
-16.409450441
],
[
22.9181177359,
-14.9522648942,
-17.0025874828
],
[
23.522449798,
-15.3129630619,
-16.155383468
],
[
22.191851031,
-15.7169145278,
-17.2766189052
],
[
23.9267680047,
-14.7240984143,
-18.2513286279
],
[
24.555480769,
-15.7743632967,
-18.4568460725
],
[
23.8758805334,
-13.605051043,
-18.7409345745
],
[
21.6715890771,
-13.7377035777,
-14.0856859788
],
[
22.215634879,
-12.7196800311,
-13.6146864572
],
[
21.7244388152,
-14.9073109139,
-13.4901000226
],
[
21.4448337761,
-15.7307823076,
-14.0281603654
],
[
22.303875902,
-15.1216404991,
-12.1647948124
],
[
22.3347111824,
-14.1748721751,
-11.6577886409
],
[
21.4241144797,
-16.112786037,
-11.36180625
],
[
21.2746709791,
-17.0535111382,
-11.9016533717
],
[
20.1227313595,
-15.4610152457,
-11.2548857501
],
[
19.6549236856,
-15.8499637862,
-10.505969625
],
[
22.0729862303,
-16.3305703887,
-10.0084559039
],
[
22.3366181124,
-15.3338413108,
-9.58881763
],
[
21.4086833297,
-16.8116161608,
-9.3354137936
],
[
23.0393892219,
-16.8764993779,
-10.0964496501
],
[
23.7674512564,
-15.6814413919,
-12.3274203178
],
[
24.0111986541,
-16.8346611117,
-12.6965696229
],
[
24.6634235192,
-14.7323031241,
-12.0482528444
],
[
24.3462674763,
-13.7614156647,
-12.0186303162
],
[
26.0628040269,
-15.0201002709,
-11.8222047498
],
[
26.6525266883,
-14.2580867946,
-12.3494435358
],
[
26.2703234668,
-15.9593797865,
-12.3165505293
],
[
26.523789993,
-14.9793054767,
-10.3560370299
],
[
27.5130963701,
-14.3390988047,
-9.9554677944
],
[
25.7403717377,
-15.8027536468,
-9.5780530641
],
[
24.8837424422,
-16.0685488119,
-10.0179157375
],
[
25.8612280609,
-15.9536817607,
-8.1294370614
],
[
26.7014520576,
-15.2906508319,
-7.9148244982
],
[
24.6028137774,
-15.5733181068,
-7.3266499987
],
[
24.0022575096,
-16.5105229466,
-7.1616438229
],
[
23.7839109071,
-14.6350069341,
-7.9470202428
],
[
24.1629210547,
-13.7647706875,
-7.7413125763
],
[
25.1497447631,
-15.0990474839,
-5.9183492295
],
[
25.6285552476,
-14.1316151035,
-5.9830799311
],
[
24.386993035,
-15.059166829,
-5.1384900994
],
[
25.8862705407,
-15.8489461493,
-5.5935062438
],
[
26.2511997023,
-17.4198467631,
-7.6384822336
],
[
25.426295609,
-18.3088694426,
-7.5307558319
],
[
27.566221768,
-17.5781683764,
-7.4226478327
],
[
28.2237783569,
-16.8051423778,
-7.5141539389
],
[
28.1949471564,
-18.7809070343,
-6.9293983635
],
[
28.066822702,
-19.6282099276,
-7.6052007287
],
[
29.6778277464,
-18.3972827984,
-6.7150321563
],
[
29.6745035148,
-17.6405424162,
-5.9031576041
],
[
30.1481598332,
-19.282318224,
-6.2874188751
],
[
30.3818160465,
-17.8921172208,
-7.9418835861
],
[
30.109024786,
-18.2986179115,
-9.2019306256
],
[
29.5167286831,
-19.1212476313,
-9.5764537213
],
[
30.7442098625,
-17.4895824375,
-10.1462978874
],
[
30.5393280103,
-17.5001970821,
-11.1303853328
],
[
31.3088574856,
-16.4238315382,
-9.4535723383
],
[
31.1202928839,
-16.6716716099,
-8.0778419452
],
[
31.7006868651,
-15.7854423239,
-7.2015411118
],
[
31.6123638816,
-15.8894404142,
-6.1149389146
],
[
32.3715147451,
-14.6832816958,
-7.6966014205
],
[
32.7977997533,
-13.990675259,
-6.992936022
],
[
31.9974155233,
-15.3239648363,
-10.0159121245
],
[
32.0377691876,
-15.155773435,
-11.1068119016
],
[
32.4708427947,
-14.4182598297,
-9.0829927312
],
[
32.9189261197,
-13.4583975521,
-9.3896170797
],
[
27.5601168772,
-19.2077537947,
-5.5651611454
],
[
27.4612769834,
-18.322883591,
-4.7309178797
],
[
27.3039373454,
-22.7460512508,
-4.4553602681
],
[
27.0603134902,
-23.3961017955,
-3.4265239816
],
[
27.9222976142,
-22.9749353198,
-5.529072514
],
[
27.2020970631,
-20.4975976979,
-5.5134499959
],
[
27.4436814901,
-21.1871906399,
-6.2339996944
],
[
26.8058841412,
-21.2578350336,
-4.3716138204
],
[
27.2755724892,
-20.8578245347,
-3.4604903987
],
[
25.2750280958,
-21.1929997645,
-4.2003233246
],
[
24.8714027412,
-21.61038416,
-5.1272767996
],
[
24.9830793552,
-21.8658055584,
-3.4024584378
],
[
24.7370418755,
-19.7457910527,
-3.9258152606
],
[
25.1104917256,
-19.0449932565,
-2.743368666
],
[
25.8015492416,
-19.4565833082,
-2.0180936097
],
[
24.6834787187,
-17.7800085282,
-2.3834507684
],
[
24.8705256381,
-17.3016546644,
-1.4516242396
],
[
23.865105301,
-17.1230389139,
-3.2576160957
],
[
23.4556434339,
-15.9251998604,
-2.7328477523
],
[
22.7834276286,
-15.5467871193,
-3.3212537464
],
[
23.975424341,
-18.9642972108,
-4.82334261
],
[
23.7410179766,
-19.3734397999,
-5.8220196312
],
[
23.5848892144,
-17.6767159954,
-4.5220332895
],
[
22.9833779308,
-17.0981654549,
-5.2312471945
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_166294",
"chig_aimd_train_dir26_file2608_ix185_518385"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880341300192353282892985
|
4880341300192353282892985122168919005299881615312363551731426890095902499751306672234373967220714894207948507108788977398866875560807694504963151966134006
| 2025-04-16T16:06:34
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.301265
|
[
[
0.4780063744568594,
0.022768085059804558,
2.0912955838130913
],
[
-0.658025638880259,
-0.9337011022008098,
-1.7338390263771848
],
[
2.7182661304320517,
-0.7583751651201805,
1.1238597426699564
],
[
-0.7596693631297469,
0.9033016982182928,
-0.18533882371958035
],
[
1.4908938072895628,
0.9749284717946975,
-0.6277090500299685
],
[
0.13968104319468974,
0.2964030481765461,
0.03949212399736119
],
[
1.2702528742349306,
0.6704028276110163,
0.6759909714506733
],
[
-0.5889134613229503,
0.047462700875332484,
-0.30836299928311456
],
[
-0.7479692589906023,
-0.45894039030225425,
0.6319371388636031
],
[
0.080315616757598,
-0.8465332665983173,
0.6850795743828121
],
[
-1.6517116809803616,
-2.4181287032042045,
0.7097168449234322
],
[
0.2559846077818364,
-0.11298372379054045,
0.3995520872529318
],
[
0.3623572464247373,
-0.9273594124959501,
0.9496102036651541
],
[
-0.5050347230931337,
0.25621692771115806,
0.03657824170543667
],
[
-0.5453690884684439,
2.3418652999289495,
0.4689918055426772
],
[
0.519876776313889,
-0.202742067015721,
-1.0333475651388813
],
[
-0.17492363034395195,
0.024138719852713333,
0.29283782598532654
],
[
-0.32857815292319204,
2.875148606399571,
-0.9330729953829023
],
[
-0.030143018303395462,
-0.7224538579750056,
0.4628347206017455
],
[
2.370521079929183,
-1.5113807237630044,
-2.9895725118434213
],
[
-0.5285837912586692,
-0.09296341183781325,
0.7189140784297188
],
[
-0.7791194931419967,
-2.7700071278693725,
0.6840302434726632
],
[
-0.36058598655880764,
0.6191110683878491,
-0.541373161738092
],
[
0.4150948799231706,
1.102690519739924,
-0.05364391143111343
],
[
-0.656849527401484,
0.9007426524001261,
-0.23249504003298177
],
[
1.1861489372955152,
-0.12940443740808344,
0.504259111515004
],
[
0.13389632702353124,
0.35536173242103863,
-0.5783822848566702
],
[
0.37041124524884356,
-0.5359378397634864,
1.5443590460389016
],
[
-0.33615730761889584,
-0.10984993812473719,
-0.25304569917818526
],
[
0.8216594991806209,
0.036107558197957385,
-0.25661163974999596
],
[
0.5246992162410677,
-1.0476489526095796,
0.2485548245474362
],
[
-0.5519875642285276,
1.1500290632242431,
-0.8985954699574082
],
[
0.625257530003677,
-0.33493736403951285,
-0.27012324667386167
],
[
-0.11917201747010352,
1.061612690317933,
0.20683321454918793
],
[
-0.14484288801861187,
-0.9289013892232385,
0.28553201782565335
],
[
2.6371687387173894,
-0.9615674499599519,
0.11761290573303557
],
[
-1.2472216115340529,
1.5171492192269538,
0.2931980421501013
],
[
0.19351464791891765,
-0.8465074702043662,
-0.4388516199445669
],
[
0.47680103794949424,
0.02854491537129319,
-0.5181854362887127
],
[
-0.6906508199517479,
-0.062155937747058985,
0.11482929523056411
],
[
-2.682719360804116,
1.048734795757496,
0.26624515885068833
],
[
0.42824706797587214,
-0.4700542496197512,
-0.3238055669763485
],
[
-0.028014328718619863,
-1.4141086229661524,
0.5191578406105707
],
[
-0.47327826824161123,
0.4267331271396047,
-0.4818904487849581
],
[
-1.1377228798841776,
0.6234214308471284,
-0.835629639728106
],
[
0.9524514342775323,
-1.5888625576645792,
0.39187239192814516
],
[
0.13234703315454088,
1.2609522483463058,
0.08360525291571722
],
[
0.42291595744632404,
-0.2253518253470814,
0.09288617776086028
],
[
-0.8186670821074913,
1.4932532249375778,
-1.2556211895183913
],
[
0.08941078035490714,
0.06005313979608557,
0.22934310437270028
],
[
0.3649945168143084,
0.14865527122909078,
0.4014490174629378
],
[
-0.644009453946482,
-0.2655842976874233,
-0.48816154943333195
],
[
0.5010016473785814,
-0.05370636700431656,
0.14592443176753636
],
[
0.784447515179231,
-0.17777206653134928,
0.4863133493734183
],
[
-1.1903094983535916,
-0.5851404584303258,
0.9932775012348871
],
[
2.057041472030273,
-1.3199985641383514,
0.7531204614414503
],
[
0.20721411680961843,
0.42299302553382223,
-0.7778446995718044
],
[
-0.3892905592953216,
0.49244490459198204,
0.8167991510715714
],
[
0.40268570692928024,
0.07504128278498974,
-0.04883447582531568
],
[
0.009711482442790834,
-0.09011179191825107,
-0.05456903596975406
],
[
-1.5919348700882145,
-0.9087117136038956,
1.3210268742527964
],
[
-0.09236506611280064,
0.22239461708632885,
0.5508148215193425
],
[
0.28415328492426367,
1.2656069327997832,
-0.6642896373568805
],
[
-0.7978163983833989,
0.4663287496437095,
0.2499627906408318
],
[
0.5420862905316326,
0.3340594893515649,
-0.3092805155182228
],
[
-0.6065853354219234,
-0.6862192552579776,
0.16388901330369648
],
[
-0.05774688503294657,
0.1955912848433672,
-0.9365299026520519
],
[
0.3597977951569188,
-0.52530480563704,
-0.13055011839386738
],
[
1.478239617533632,
0.06274732279952655,
0.09928686175062078
],
[
-1.4993117094212502,
1.6117511374628384,
1.4958343228629787
],
[
4.447129690931611,
-1.076494102087434,
-2.8249123305809327
],
[
-3.2894833308118736,
-0.11553273404954141,
0.9308126380645706
],
[
-0.18836344002579244,
-1.246047018450618,
0.47640339252324293
],
[
-0.4491109301742161,
0.3263910078389589,
-0.0023396540183453127
],
[
1.1523050072244896,
1.2047817080211964,
-1.269879248299123
],
[
-0.957139934320422,
0.14825924488030795,
-0.17388062335991517
],
[
-0.9934748436486129,
-0.8522856991810965,
0.6245635308145115
],
[
-0.6067816356395647,
0.8694450359397463,
1.0858111010670297
],
[
0.5649943700091168,
0.3692370739418921,
0.09651384464072858
],
[
0.4263867996662567,
0.12005012345483264,
-0.15801679347849942
],
[
2.063834995915513,
-3.7948930295255616,
-1.1462710782955654
],
[
-0.7859235097376875,
2.4409774183219377,
-0.08477995484469612
],
[
-0.9267276647945927,
0.7999431722865985,
0.9419511372921128
],
[
0.6864453220107908,
-0.09480761182398129,
-1.2905969282106056
],
[
-0.9208849149004599,
-0.042177531328809324,
0.8085204161314287
],
[
1.5553594012230139,
-0.23908411116932754,
-0.22766179174327414
],
[
-0.7913908921673071,
0.14732165208459094,
0.3120125033002675
],
[
-0.4177443056388787,
-1.0481581647185307,
1.8238142253010092
],
[
-0.18467592714464073,
-0.7446420275815518,
-0.6269257240239009
],
[
-0.1287576880696107,
-1.419212088482498,
-2.135521220928104
],
[
-0.4272375799771402,
0.2982496427646843,
0.46541315997473187
],
[
0.4606873884964046,
0.40656451041190605,
1.45425208414167
],
[
-0.10448527867735964,
-0.03324448500601756,
-0.7740324306491467
],
[
1.7544648025535086,
2.145148203853873,
-0.7842998335449995
],
[
-0.8334915241192115,
-0.33114794179656126,
0.5566725594448974
],
[
-0.06077744974814357,
-0.3236509573232353,
0.6037618439120946
],
[
-0.684370151780048,
-0.45180319205380376,
-0.44107510583483567
],
[
3.4733749550616886,
0.8690437278609362,
1.1922159062893498
],
[
-2.2692988600492128,
0.16467324817005735,
-0.7520631902488595
],
[
-0.9600542519945228,
1.053481656059992,
0.9015171347057357
],
[
0.8028085856577364,
-0.6097348383842943,
-0.5676886373678544
],
[
0.2523615994912555,
1.4451651383829403,
-0.5834070115064156
],
[
0.06734239254850155,
-0.23312745169215832,
0.08384441378748538
],
[
-0.0481344248238984,
-0.7538727011601236,
0.14995761904877142
],
[
1.6050420341816003,
-1.7443931311573286,
0.025387561924054246
],
[
-1.9088495100230491,
1.5589976315629368,
-0.17784005962160834
],
[
0.14628869154427435,
-2.35729693136614,
0.3499457713475893
],
[
-1.5067268447665536,
1.942141397263521,
-0.3137221184922976
],
[
0.1929213036466563,
0.4570645135416152,
-1.888776459683068
],
[
-0.26353500004251246,
0.07322225333089424,
0.9396166479948349
],
[
0.41606815773052,
-0.02200749144562166,
0.8423010416340071
],
[
-0.6964302353449089,
-0.8407615792387874,
0.5214720574252605
],
[
-0.1083191289502732,
0.5608328783216382,
1.0170802557100505
],
[
0.4584114989189301,
0.0717594127564419,
-0.013705441789933144
],
[
0.6620100824057086,
-0.509559312631167,
-1.4860510839952414
],
[
-0.41242720080971734,
0.1052788960296217,
0.20969944698304518
],
[
0.14216730127637994,
0.15045181591491436,
0.24682992199873757
],
[
0.02602412876187668,
-0.07621742419628935,
0.5454125749844494
],
[
-0.033261606410104096,
-0.02925995168299409,
-0.04793829331685057
],
[
-0.5030393230405213,
1.4865818720121715,
-0.7662431904476418
],
[
0.738902343533125,
-1.5733723074596149,
-0.8154605032629343
],
[
-0.34633832796981434,
-0.23915333693537355,
-0.08729362295552867
],
[
-1.3696120747341585,
1.829713915020398,
2.004243785724023
],
[
-0.3771711739568977,
-0.40986841349971787,
0.1957448033199009
],
[
0.01832283031772532,
1.5499094095902026,
0.20689706062421692
],
[
0.5869476727006094,
-1.1478464461146445,
0.7779098708413327
],
[
0.2670253528262246,
-0.06339389798512875,
-0.04566310307199698
],
[
0.7867223054167101,
-1.734066864591228,
-0.9929149557754685
],
[
-1.3636818429550963,
0.3620394800221606,
1.4959377723892275
],
[
-0.03277410898720035,
0.008110342720008247,
-0.3211427124416374
],
[
0.8769061041046589,
0.21252346095148564,
-2.591201221869938
],
[
-1.034172113673637,
-0.6218551162561798,
1.138288552897991
],
[
0.5701094819986807,
0.6952044304329763,
0.4562452249677777
],
[
-0.15316577615371785,
-0.1084013617588388,
-0.08170407500835275
],
[
-0.2103977482923411,
-0.17018290620900434,
0.23341929924954682
],
[
0.06064792627180619,
0.2456763415475908,
-0.5244148409302815
],
[
-0.6517168749524888,
0.05651479701198085,
-0.018044085042707513
],
[
1.1193317843623332,
-0.03173693612432718,
0.22664986016207714
],
[
-0.2573801845311751,
-0.370808787271828,
-0.6520164097264293
],
[
-0.5825138195292745,
0.26494176067150715,
0.10042942159042771
],
[
0.2380848219980775,
0.22773395633901072,
-0.3847028529474048
],
[
0.5286832515957269,
-0.19882598937651905,
1.080083107030039
],
[
2.8038606581173875,
-1.521196599967139,
3.4786152176578558
],
[
-0.8709464949132444,
1.084411409956124,
-3.717188609207446
],
[
-1.3477326727248307,
-0.3071382801054843,
-0.22545679326867038
],
[
-1.6962171164510307,
0.16093927184726906,
-0.957509176501941
],
[
1.0041080736970387,
0.42145418627934245,
0.2151405677040126
],
[
-0.2943369719910126,
0.42822471110111454,
-0.41920647681323486
],
[
-0.23225170765573608,
0.40028593207465274,
-0.7743349096950549
],
[
-0.9112357002723087,
1.243315716395501,
0.9028162362070635
],
[
-0.8174135596777542,
-0.04470407314636999,
-0.0340051221584181
],
[
0.2740552511373037,
-1.0480389407518036,
0.546348815374281
],
[
-0.17562835354034964,
0.17910018353359497,
0.2573388368301111
],
[
-0.03681089633480641,
0.44962829481442024,
-0.3469654034761915
],
[
0.005989073680201493,
0.31632863185224525,
-1.3171495946077878
],
[
0.6742352901032426,
-0.5394036750883906,
1.0343819760460728
],
[
0.2953511131367547,
-0.24246314217281403,
-0.11859759327454493
],
[
-0.3440918702274639,
0.14755394208138797,
-0.8807144409820359
],
[
-0.008661846765118508,
0.06432925128377594,
0.39589155718216185
],
[
-1.382236974154173,
-0.14739434458121645,
-2.119411269502375
],
[
0.7011327383670468,
0.42002380888841717,
0.3516121340415337
],
[
-0.5993484183282481,
-0.21881331840824608,
-0.014964490852171797
],
[
0.962625594638034,
-0.09039921490427207,
0.9503073049523265
],
[
-0.3729343012878545,
0.07821305826682161,
-0.9077402399114397
],
[
0.3762258422429954,
0.16697708384097878,
1.3723866592198857
],
[
0.3053995460092695,
-0.581159288434615,
-0.10974208307509102
]
] |
[] | null | null | null | null | null | null | 5.377354
| 1.38343
| null |
CO_4737389857184752512173082
|
4737389857184752512173082150573096156282905284026740194459242660896925661759188190524717474748396675914276597877879120991931343674843023113850280717153255
|
5144038271260925703096273990831481812867256855283284188851465384751615377842472215648484855555329415829164501580071747332136179464804592703254628454320708
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.0697802155,
-16.8442625911,
-13.4491286938
],
[
13.6555950159,
-16.3913579039,
-12.6784380948
],
[
13.3477582105,
-17.4329439766,
-11.0608426874
],
[
12.5498401846,
-16.1060968234,
-13.8621268667
],
[
13.826237033,
-17.4984686633,
-14.5090517798
],
[
13.6896943535,
-18.5914430248,
-14.491069755
],
[
13.3627541521,
-16.8928718436,
-15.8921724753
],
[
12.2969556121,
-17.059389141,
-15.9397147577
],
[
13.588630146,
-15.797199586,
-15.927654005
],
[
14.1227406862,
-17.3639464849,
-17.0886128981
],
[
14.4501264805,
-18.6782064491,
-17.2694890194
],
[
13.9900532947,
-19.38910554,
-16.5893599656
],
[
15.0603377224,
-19.2527871425,
-18.3664634937
],
[
15.3176442396,
-20.3159573318,
-18.4197003699
],
[
15.5714693961,
-18.4386574314,
-19.3189132179
],
[
16.2649677134,
-19.0635468704,
-20.2869105152
],
[
16.6545899633,
-18.4479017207,
-20.9319976312
],
[
14.64798653,
-16.5476056891,
-18.0449486792
],
[
14.509251878,
-15.4432490756,
-18.0689578497
],
[
15.3014878832,
-17.0351428708,
-19.1315415676
],
[
15.754973413,
-16.381130842,
-19.9099520988
],
[
15.3650778499,
-17.2158223406,
-14.2646072676
],
[
16.10118213,
-18.1568124026,
-13.9038033807
],
[
15.742429223,
-15.9506701745,
-14.3180200401
],
[
15.1048714216,
-15.3063287346,
-14.7248580249
],
[
17.1287725092,
-15.5484160184,
-14.4288221802
],
[
17.6558376768,
-16.1268148531,
-13.6372479878
],
[
17.6164634273,
-15.9267726825,
-15.8662357239
],
[
17.4731093332,
-17.0087437093,
-15.9308265528
],
[
16.9033874127,
-15.4193284932,
-16.5396033687
],
[
19.1139821497,
-15.7143248684,
-15.9990940548
],
[
19.6326992827,
-14.5811811873,
-16.5782026173
],
[
18.9057064475,
-13.7610993731,
-16.7524380031
],
[
20.9702047177,
-14.4771252932,
-16.9740102689
],
[
21.3255944987,
-13.5491550245,
-17.476658455
],
[
21.8317784061,
-15.468870323,
-16.5487925616
],
[
23.2338970758,
-15.5080842627,
-16.8244069462
],
[
23.5167361148,
-14.5807580826,
-16.6289512111
],
[
20.0649859761,
-16.6571940468,
-15.5064375082
],
[
19.8176092145,
-17.5463845643,
-14.9469032885
],
[
21.4514050971,
-16.5361318807,
-15.7466196897
],
[
22.1499709673,
-17.0955682692,
-15.1515684097
],
[
17.3351027352,
-14.0124123742,
-14.2000158197
],
[
16.4900792071,
-13.2191266569,
-14.5887708437
],
[
18.4866378691,
-13.7229724871,
-13.5698023849
],
[
19.103218668,
-14.424571823,
-13.2669648739
],
[
18.8876487749,
-12.391166139,
-13.2303532953
],
[
18.0162078239,
-11.7292263858,
-13.3697413554
],
[
19.3071811839,
-12.321016795,
-11.7282236706
],
[
18.5205424516,
-12.8533236757,
-11.1871980486
],
[
20.2619793815,
-12.829149781,
-11.6313200694
],
[
19.2248775012,
-10.7212294934,
-11.4415757305
],
[
20.2049409923,
-10.1566360333,
-10.902035692
],
[
18.1694395441,
-10.2074273303,
-11.8936238857
],
[
20.1079031953,
-12.0023128151,
-14.1510618409
],
[
21.1321125205,
-12.6469447196,
-14.0259761885
],
[
20.0565182397,
-11.0561625961,
-15.0851589258
],
[
18.8608427959,
-10.3421953194,
-15.5191537939
],
[
18.0633257055,
-11.0255217529,
-15.8731995563
],
[
18.4421925873,
-9.7825186587,
-14.6698882099
],
[
21.2627146034,
-10.8338732443,
-15.9798837081
],
[
21.7211501542,
-11.7945989077,
-16.2555282406
],
[
20.5587311708,
-10.286112998,
-17.193842562
],
[
20.3291395742,
-11.1634448254,
-17.8272361764
],
[
21.2098712999,
-9.6743806439,
-17.7967429555
],
[
19.4050041136,
-9.4275671397,
-16.615240107
],
[
18.5539026013,
-9.2229007074,
-17.2441842677
],
[
19.7253943869,
-8.4532027939,
-16.2041736519
],
[
22.3654753469,
-10.052584329,
-15.2793972784
],
[
23.493775341,
-10.3468949595,
-15.7486935279
],
[
22.031480708,
-9.1605364022,
-14.2377198746
],
[
21.1442783478,
-9.1099303738,
-13.8936039871
],
[
23.0158343667,
-8.2879942933,
-13.5149335196
],
[
23.773698503,
-7.9335890456,
-14.2258050121
],
[
22.2557719579,
-7.2242799178,
-12.7239833482
],
[
21.6537504153,
-6.7029310333,
-13.4537138075
],
[
21.7140667207,
-7.5936813509,
-11.8888629377
],
[
23.1944192221,
-6.1974927539,
-12.1377793519
],
[
23.8717069736,
-6.7743525772,
-11.505931319
],
[
23.6889195965,
-5.6404154325,
-12.9282951152
],
[
22.3349266623,
-5.1613525318,
-11.0864560393
],
[
22.2102668902,
-4.0334688105,
-11.5115086401
],
[
22.0486442096,
-5.8397270083,
-10.0901130414
],
[
23.8471876766,
-9.1547179704,
-12.5541066233
],
[
25.0730641183,
-9.2083615393,
-12.7086433852
],
[
23.136825369,
-9.8791812232,
-11.632515191
],
[
22.1444034262,
-10.0141665245,
-11.7286778795
],
[
23.9432870716,
-10.7815991549,
-10.8417776114
],
[
24.7334702584,
-10.176546316,
-10.3366892521
],
[
23.03750577,
-11.5102490585,
-9.7244337365
],
[
22.4437419675,
-12.1713350153,
-10.4143831433
],
[
22.246117434,
-10.6867051546,
-8.9662747032
],
[
21.4501070761,
-10.3730436406,
-9.4253861888
],
[
23.7458540134,
-12.5079410269,
-8.7689747889
],
[
24.3932484375,
-11.866004024,
-8.1328853129
],
[
22.9716847037,
-13.0591469841,
-8.2683979241
],
[
24.5416659795,
-13.0997824083,
-9.2359915311
],
[
24.5628411181,
-11.9869371792,
-11.6233357727
],
[
25.7105016352,
-12.3768547853,
-11.2710851249
],
[
23.8726006909,
-12.54973079,
-12.6471392761
],
[
22.9298807172,
-12.1443393644,
-12.8097455075
],
[
24.453493334,
-13.6360092624,
-13.4095437212
],
[
25.5293743797,
-13.4536215941,
-13.4247913228
],
[
24.0769304502,
-13.4661863575,
-14.4314303659
],
[
24.1851559407,
-14.9890495045,
-12.7960874009
],
[
25.046603802,
-15.905780492,
-12.7485425901
],
[
22.9332390379,
-15.0727662941,
-12.2865829033
],
[
22.3452713359,
-14.3068943128,
-12.3663841848
],
[
22.4346242504,
-16.2908473106,
-11.6410374489
],
[
23.1026914326,
-17.0510562503,
-12.1096572038
],
[
22.5683871404,
-16.1837382608,
-10.1538096781
],
[
23.5969083997,
-15.7384809816,
-10.0159988146
],
[
22.3497730817,
-17.543844229,
-9.6943210826
],
[
23.1581445954,
-18.0566804373,
-9.7910788875
],
[
21.5180453438,
-15.3151702333,
-9.4069580645
],
[
21.8224092345,
-15.3161637549,
-8.3640796193
],
[
21.5175973915,
-14.3078024415,
-9.8347730408
],
[
20.5279012555,
-15.7349080725,
-9.6161733612
],
[
20.9745202888,
-16.7196347919,
-11.956729562
],
[
20.0197729674,
-15.9943200746,
-12.1688295419
],
[
20.7960568412,
-18.0527513324,
-11.8869844952
],
[
21.4872854219,
-18.5235543277,
-11.3102541666
],
[
19.619579317,
-18.7900885537,
-12.3826970602
],
[
19.2213453316,
-18.1187038545,
-13.1593639633
],
[
19.9976980653,
-20.1660031407,
-12.9103052134
],
[
20.8380305882,
-20.3989519047,
-12.3002167519
],
[
19.1618860695,
-20.8672773693,
-12.801193185
],
[
20.4687375913,
-19.9917483131,
-14.2963209363
],
[
21.7740388971,
-20.0196848086,
-14.7752660431
],
[
22.6844456386,
-19.9268180455,
-14.1874186912
],
[
21.7543975502,
-20.250102358,
-16.1112696246
],
[
22.5024803424,
-19.920930035,
-16.7731457537
],
[
20.4291138565,
-20.3819416966,
-16.5590443472
],
[
19.6128611334,
-20.2405331767,
-15.4264732987
],
[
18.2262032852,
-20.4005796853,
-15.5719286087
],
[
17.5930782652,
-20.4322168848,
-14.6718360356
],
[
17.6996120825,
-20.5597500733,
-16.8524061055
],
[
16.5949451687,
-20.6285581537,
-16.9740942962
],
[
19.9254123181,
-20.5347551178,
-17.844394769
],
[
20.6497391708,
-20.6728965389,
-18.6626290678
],
[
18.5280865175,
-20.5955326794,
-18.0013533605
],
[
18.0632038536,
-20.605094297,
-19.0227419628
],
[
18.6153929383,
-18.8448828092,
-11.1474857999
],
[
19.0628080001,
-19.1298158543,
-9.9718836756
],
[
15.0313027852,
-18.5159604296,
-10.5262471001
],
[
14.3209740114,
-17.3397951555,
-10.6835464093
],
[
14.4814848245,
-19.5875315713,
-10.6791772001
],
[
17.3169553473,
-18.6085218864,
-11.3333923351
],
[
16.976021291,
-18.4603588557,
-12.2652162065
],
[
16.520252637,
-18.1651553676,
-10.2206014665
],
[
16.9873903701,
-18.6676830514,
-9.3564632979
],
[
16.6029710056,
-16.5629301614,
-9.9970622521
],
[
17.6837717677,
-16.3604188925,
-9.9787847811
],
[
16.2010520485,
-16.1410000445,
-10.9033692839
],
[
15.8569507643,
-15.9666369689,
-8.7597326661
],
[
14.6635995532,
-15.1848800688,
-8.8947090376
],
[
14.1645929377,
-15.0068612911,
-9.8418754227
],
[
14.0693577476,
-14.6180934546,
-7.7656517851
],
[
13.1488352462,
-14.0689199842,
-7.9505847248
],
[
14.6394824243,
-14.6744223479,
-6.4848886383
],
[
13.9183077947,
-14.1279074714,
-5.456080391
],
[
14.5920615078,
-13.7577159254,
-4.8472069194
],
[
16.4108444872,
-15.9947081009,
-7.4913812947
],
[
17.3548683963,
-16.4900753043,
-7.1977113425
],
[
15.841480998,
-15.3200431255,
-6.4114823994
],
[
16.3390680208,
-15.2179589868,
-5.4451203369
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_132931",
"chig_aimd_train_dir76_file7626_ix31_1516831"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880346586588420942511778
|
4880346586588420942511778964988560590946701984191251044922131369983242895058148379615682178572568557254237341599585541608685152625583494658920074568764566
| 2025-04-16T16:23:10
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.350164
|
[
[
0.06487066806808696,
0.18638328651276945,
-0.7835985553100726
],
[
0.5544543171887155,
-0.08198347607777375,
-0.4794220685838859
],
[
0.25653563018541403,
-0.11915864579501116,
1.5089409944302772
],
[
0.06093900646810884,
0.6667279598609501,
0.4546974848689294
],
[
0.13132998311163274,
-0.6568802055180879,
-0.38609067989400375
],
[
-0.2521016844953665,
-0.38901734881622113,
0.2575403344224829
],
[
-0.4003757813501666,
1.0028063599026524,
-0.6205119431940469
],
[
0.5838427882479027,
-0.3257981724196163,
-0.10012779153976341
],
[
0.02974501368684865,
0.12795928151340832,
0.17347849077610847
],
[
0.3177104287557012,
-0.08155108987498515,
-1.455186904097151
],
[
-0.2719009828496652,
-0.4330012426989316,
1.5688543166826923
],
[
0.2644510087668349,
0.26509290903631816,
0.3237001419034743
],
[
-0.9296033776753407,
-1.078028971200693,
-0.7993095116248033
],
[
-0.651074335215434,
0.13186369907369885,
0.2887519465761939
],
[
1.0268512440117994,
0.04622231338162934,
0.0380795918333907
],
[
0.35233063164153694,
0.4920562253174257,
0.20702704941525532
],
[
-0.278573824237887,
-0.22903552319191248,
0.01707678013459051
],
[
-0.16268603058122244,
-0.4548298546562449,
0.5274667720257848
],
[
0.24666779383966578,
0.17780186844132317,
0.3016233294519555
],
[
-0.020907422185091774,
0.5507222402206717,
-0.6982971187424669
],
[
-0.012626162028325873,
0.0072610345451087095,
-0.7141346760306762
],
[
1.0936053835383648,
-0.8460171183070686,
0.060364625810767895
],
[
-0.6774414335656233,
1.3459415349414101,
0.3675711901683418
],
[
-0.6124142102303223,
-1.1661602123196848,
-0.5896023964731766
],
[
-0.7913058484225651,
1.0453526408868938,
-0.40962999277764955
],
[
0.284371822286564,
0.24573832092153847,
1.189021352156277
],
[
-0.30515288567951304,
-0.8047246318664245,
-0.30446646486135537
],
[
0.45975831014337465,
0.8224601425127543,
-0.21567862388214962
],
[
0.34284300366587556,
-0.15837674025055254,
0.5350271182114685
],
[
-0.3739338571306876,
0.07539901182908189,
-0.06794411792765838
],
[
-0.24235192923813245,
-0.322875876367133,
0.8419216332786693
],
[
-0.57967565836124,
0.15424276743776047,
-0.8039764602499617
],
[
-0.0701326997730736,
-0.08685221073599579,
0.04434873054083219
],
[
0.9538505838818561,
0.17562187995161443,
0.00006997952143886523
],
[
0.06513977234903634,
-0.23723668119163843,
-0.47051852756696033
],
[
-0.2305522722432177,
-1.0955261373168352,
0.6437670467563611
],
[
0.23192304309305656,
1.0393533792637648,
1.4883589197399085
],
[
0.17112508956554365,
-0.24868139014611274,
-0.2916365657435878
],
[
-1.2961082461441,
0.5380455112736968,
-0.5287772179539463
],
[
0.4780855568690517,
-0.2532663427017639,
0.09781273117210691
],
[
0.7310076864221617,
-0.12735595610475328,
-0.3304056886565588
],
[
-0.00364732982740951,
0.19720351048481616,
-0.16382112361670428
],
[
0.07011367629310397,
1.3618061158570802,
-0.6817892361709335
],
[
-0.14003585789933864,
-0.7329337164883822,
0.5724618165229133
],
[
1.1507474710266725,
-0.5515903215307895,
-0.08471198352354585
],
[
-0.21654318948119303,
0.05357371693972497,
-1.178116538869635
],
[
0.1932112028688055,
-0.37303251262229364,
-0.004331478494834151
],
[
-0.11091211008795093,
-1.0110085573773246,
0.6254618983972744
],
[
0.4467960058634897,
1.5288566160175527,
-0.2646468082949733
],
[
-0.3471355045713684,
-0.0687828054985926,
0.1392033772455566
],
[
-0.44330899735912,
-0.3996266083546981,
0.2147775133916755
],
[
-1.1114099512401472,
-2.607353786326181,
2.8307055122142835
],
[
0.9451601161809171,
2.412056626633212,
-1.2752246692965814
],
[
-0.23223455904026355,
0.19265057212482267,
-0.6703295391850369
],
[
2.1232527580113456,
-4.119202842532912,
1.014016231874598
],
[
-0.6774662884456178,
3.2740652642506163,
-0.601981911777439
],
[
-0.28870647090787,
1.8993838117033848,
-0.5141034807614449
],
[
-0.912890824663825,
0.0609434228760606,
0.4651548967099746
],
[
-0.2973228066298627,
0.8163341384169397,
-0.313656490071484
],
[
0.791614839153149,
0.008533923318279355,
0.6010936124075051
],
[
-0.005230822966355296,
-1.0564782119849356,
0.22401359659378905
],
[
0.19628198057026933,
-0.06987133985258677,
-0.1291436353210101
],
[
-0.05655185347746884,
-1.4869270049056729,
1.834545318378133
],
[
0.5149900141124256,
-0.15060344592125793,
-1.2259851873650949
],
[
-0.45015418206072716,
0.06341060577614771,
-0.05764057831116516
],
[
0.958358618012632,
0.7890569008383934,
-1.9904704814584835
],
[
0.28823359416267713,
-0.4179059657621109,
-0.12121149996807544
],
[
-0.33739019565461065,
0.6544670263347047,
0.16016369564394112
],
[
-0.03866525977365456,
1.3640354032148494,
-0.5479705758853929
],
[
-0.587959724011905,
-0.4421444779307914,
0.382503125318274
],
[
-1.672723298283679,
-0.9253388745649284,
0.3037473822165526
],
[
0.42312993962260387,
-0.5308316041280436,
-0.040090635711828554
],
[
0.12075581537657278,
0.20777417339335616,
0.45465123367610377
],
[
0.5348834883526161,
-0.0035565580859094254,
-0.7929880617488687
],
[
-0.9067325886812644,
1.3737012031827827,
1.2428283441449732
],
[
0.5831982403105594,
-0.05999982452744802,
-0.33506844400713076
],
[
-0.09332743759663142,
-0.08827583153977121,
-0.4253417028477733
],
[
-0.1900148010826216,
-1.1339075578440083,
0.05719161493201053
],
[
-0.20134352694644422,
0.14440503776950958,
-0.44870700980234757
],
[
0.24418065138792983,
0.2530121937985735,
0.008861951134525897
],
[
2.159560096763217,
-0.821796402384848,
-0.9778523270595999
],
[
-0.8899781219718553,
-0.30263373447439657,
0.5346285448769538
],
[
-0.8292670326308094,
1.0211873246254803,
0.09846309418264369
],
[
-0.9598014609394951,
1.2509582409669786,
-0.5726461872689215
],
[
0.8343552597709811,
-0.5035009778101177,
0.07670429303617593
],
[
1.5183579136193543,
-0.17929435037857183,
0.21563429925545452
],
[
-1.7835101706885914,
0.47354769089577714,
-0.2324730804444601
],
[
1.1799852046129775,
-0.28149004398787103,
0.6461138274367062
],
[
-0.14463192358504215,
-0.1399247538102012,
-0.08856096876936614
],
[
1.9143045520891069,
1.1377888430050394,
-0.7642124428045838
],
[
-0.18453430276493832,
-0.557660003499811,
0.5469401650519469
],
[
-1.7734871559717622,
-0.37209826682705766,
0.18580458740846645
],
[
0.06631191096545178,
0.07491635803289048,
0.08131000515822506
],
[
-1.2419071679784446,
-0.5262232824340748,
-2.1906960558215025
],
[
-0.6002128941297176,
-0.13210542870030773,
1.1045444205852097
],
[
1.7523227494570561,
0.5819006599257103,
0.05859548571180946
],
[
0.3593555121730332,
-0.3832312503066526,
0.580740668472016
],
[
-4.092788034459606,
-0.16594321171923038,
-2.066931287012513
],
[
2.604180212171733,
-0.9065720333403048,
2.3253921554128145
],
[
0.07233617713119857,
0.6109985378724045,
0.8127268528652035
],
[
-0.16590762466858772,
-0.5801033342731077,
0.3637375929613182
],
[
0.36018218591703766,
0.38661255073973344,
-0.7828009650954509
],
[
0.484394429642366,
-0.35572102611982714,
0.6686598294906115
],
[
-0.28637473268171915,
0.24797482746001984,
1.0247117651124653
],
[
0.1158984414720159,
0.9319851549192517,
-3.326489496052791
],
[
0.004921951965869908,
0.04302003937834137,
1.0698479958859812
],
[
-0.6768279283774564,
0.1815838266010882,
2.1696967271801135
],
[
0.7053177597400205,
-0.033036668929810865,
-0.9178800050800067
],
[
-1.8664922774220736,
0.18997487109476943,
1.476918121061606
],
[
0.4275088475632785,
-0.12716232804521968,
-1.9691746629972502
],
[
-0.43981183900776316,
2.3267818925987123,
1.757330360144992
],
[
-0.04268049570352932,
-0.743116747760728,
-0.7322563325715232
],
[
1.500978883014498,
-0.9453496353211611,
0.11781849591786546
],
[
-0.5023910199319065,
0.3870019239046334,
0.1472986094829055
],
[
-0.49281836453833483,
-1.2356897091353407,
-1.0748571957188608
],
[
-0.14314695743261338,
-0.03132328223967776,
0.13261131013560953
],
[
0.20131571690992733,
0.17489514546506166,
0.26915387370040683
],
[
0.30558728008259023,
0.4523926260498934,
0.1606692913596897
],
[
-0.21008203090713198,
0.708576483763616,
0.7565659290439153
],
[
1.0272230032465257,
-1.2195536511058598,
-0.7301945367370113
],
[
-0.7161035422607762,
0.5107711581020692,
0.45445736071409587
],
[
0.6132106330764834,
-0.572683964836139,
-0.24107981054718627
],
[
1.2817070337037713,
-0.36318438820458143,
-0.6375313236309575
],
[
-0.21564561647090205,
-0.6277678810465531,
0.004075544524720567
],
[
0.5878727428164781,
0.44585274493606386,
-1.2987763089380961
],
[
0.36502932289817214,
0.9689252400303474,
0.1490636896430691
],
[
-0.7349778902293048,
-0.09602944931583161,
0.07476243138556644
],
[
-0.13412279922599624,
-0.06365187280919415,
0.4978353822024194
],
[
0.03197383028763952,
-0.8958554139994073,
0.5966888264387213
],
[
0.1037460677703147,
0.10643326561096324,
-0.29269231581969984
],
[
-0.029723486759364783,
-0.2772363410765717,
-1.9660661784781723
],
[
-0.058114162552394655,
0.14466830520815674,
0.522130983858979
],
[
-0.5452547870414486,
-0.16840089784559498,
0.25938424052568193
],
[
0.2332769020664813,
1.254882947336689,
0.14990486977696316
],
[
0.9928780081555246,
0.7799786926557161,
0.4338437670752953
],
[
-0.6450684421775309,
-0.2927659879262222,
0.41097197942335184
],
[
-0.3112853361526769,
-0.38268530554770713,
-0.7777795582348006
],
[
-0.15152654321163975,
0.2203454527772095,
0.3851427630984291
],
[
-0.06957192480874484,
-1.1605884442921375,
1.1121081273770674
],
[
0.004714587598671217,
0.1486679081967605,
-0.17628402005002256
],
[
0.3471475973113176,
-0.04418733708918306,
0.4566841010861331
],
[
0.03069888433368543,
0.7901575007209508,
-0.5462967545505393
],
[
-0.6102746279277211,
-0.5708525405957094,
0.6063033193383055
],
[
0.9153628756808718,
-0.7897845523486552,
-0.21980982929698306
],
[
0.332331816683769,
2.207116423854443,
-0.5492920941265277
],
[
-0.3747550015210519,
-0.4578302473866181,
-0.019914301835053452
],
[
-1.4741655152123707,
-0.7106901689901378,
0.32666645509399056
],
[
0.06489304671195341,
-0.27693589200006086,
1.7737965603154136
],
[
-1.0292413071227549,
0.43772127801708494,
-0.022409915191258824
],
[
0.6119281550108778,
-1.2370373584704746,
-0.834813379781533
],
[
0.42786289218570295,
0.16824676983401438,
0.02169117813105861
],
[
-0.5966511087365529,
-0.16160303918656144,
-0.6603281928948986
],
[
-0.4261909810901482,
-0.005088183601954165,
-0.34244209015216276
],
[
0.43812128811278167,
-0.7512001702565423,
1.3891827974458526
],
[
-1.4135291156836844,
-0.46569816386853524,
-0.7381537038808227
],
[
1.6038010344317115,
0.8293503294045685,
0.31374804550090163
],
[
-0.6102749000415815,
0.3630249403670331,
-0.11466678883322658
],
[
0.3654291833312458,
0.6055705384817781,
-0.3194644937468022
],
[
-0.10656392108095923,
0.1300832580861245,
0.07472439531018157
],
[
1.1261421820280466,
2.437193449240745,
-1.1172695749147536
],
[
-0.7473101556828745,
-0.8679796238893147,
-0.009079484396681894
],
[
-0.14448118066988297,
-0.327195849887956,
0.9682600821892292
],
[
-0.107554635944473,
-0.40342162797975484,
1.1498995043731037
],
[
0.20687029006264615,
-0.4868962118197831,
0.026436555413016396
],
[
-0.25064751891077874,
-1.2965078426267291,
0.2854367208306574
],
[
0.669188682777995,
0.3909806639235722,
-0.46185450933323713
]
] |
[] | null | null | null | null | null | null | 4.743866
| 1.20489
| null |
CO_1195250022047198264012152
|
11952500220471982640121529016488933725023087958933801049646149771729886622087994173707687371444925115392264452737110043979339086470759802896804241836960946
|
3847032560263246105902360824700985158519416823189223982829258567677652023549148655553109139301548294280324598450066318891443178839194762503751291177833162
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.5142220689,
-12.8280584861,
-15.9468109683
],
[
12.1216476492,
-12.5888005826,
-15.0183440049
],
[
12.646349971,
-12.0052667089,
-16.5840532069
],
[
13.5798372422,
-13.2230873431,
-16.0478500656
],
[
11.5619899844,
-13.6056050272,
-16.8079604488
],
[
11.3107218446,
-14.5336074821,
-16.3204767697
],
[
10.3533232631,
-12.7148619789,
-17.0992619891
],
[
9.5780955896,
-12.6974344619,
-16.3051948065
],
[
10.7276090765,
-11.6832104003,
-17.1651745842
],
[
9.7028158831,
-12.9844042475,
-18.4257508674
],
[
10.2814069329,
-12.5597542779,
-19.6739430014
],
[
11.1541386515,
-11.9351180192,
-19.7449016205
],
[
9.7903377369,
-12.9880830019,
-20.8695827506
],
[
10.3674710401,
-12.8045457469,
-21.784452081
],
[
8.6436442058,
-13.8419910099,
-20.9187867237
],
[
8.2897904181,
-14.2285239057,
-22.1851845902
],
[
7.6107882566,
-14.9072408179,
-22.132188666
],
[
8.6011534293,
-13.8091341359,
-18.5219128219
],
[
8.1014094123,
-14.2006883404,
-17.6394198787
],
[
8.0763905968,
-14.2869882469,
-19.7156706007
],
[
7.2346437287,
-14.9651577755,
-19.5879070197
],
[
12.5390383168,
-14.0192342962,
-17.976504013
],
[
12.8660575877,
-15.1778108046,
-18.2011793367
],
[
13.2783417787,
-12.8983624916,
-18.361655839
],
[
12.7392293403,
-12.1692960565,
-18.7550566547
],
[
14.6207709085,
-12.9542710573,
-18.8858887609
],
[
14.8154093009,
-13.6852331848,
-19.6515189073
],
[
14.9628101835,
-11.572538021,
-19.4875257189
],
[
15.0417403255,
-10.8066813806,
-18.7178607289
],
[
15.9617522658,
-11.6521853151,
-19.9484469773
],
[
13.8691049608,
-11.0330256831,
-20.4112406258
],
[
13.4719136363,
-11.693948999,
-21.5658782858
],
[
14.0747842726,
-12.507771662,
-21.9605194909
],
[
12.2951890013,
-11.3252557852,
-22.2410819647
],
[
11.9797581085,
-11.8924771454,
-23.0998099191
],
[
11.4853383454,
-10.2569252453,
-21.8422083338
],
[
10.2892981108,
-10.0414339368,
-22.5022749712
],
[
10.3455244343,
-10.3753048922,
-23.4003918271
],
[
12.9977794996,
-10.0396363185,
-19.9349269876
],
[
13.1410212538,
-9.4990468039,
-19.0020810619
],
[
11.7962419885,
-9.670753547,
-20.6032433027
],
[
11.1173316183,
-8.973779493,
-20.1260836818
],
[
15.4706630312,
-13.2584391861,
-17.6003365589
],
[
15.0060525086,
-13.0406792092,
-16.4555177512
],
[
16.7183298653,
-13.4894942124,
-17.8559456851
],
[
17.0176567432,
-13.6611734186,
-18.7949809219
],
[
17.8587201031,
-13.735389568,
-16.9686121252
],
[
17.5870576542,
-14.5806315786,
-16.3807414323
],
[
19.0514312043,
-14.1420402832,
-17.9370533335
],
[
19.454511749,
-13.2099366179,
-18.3776269302
],
[
19.9147844096,
-14.5313718624,
-17.3831539808
],
[
18.6072050114,
-15.0739229955,
-19.1828533091
],
[
18.1422570733,
-16.2144749405,
-18.7824844442
],
[
18.6978200594,
-14.5376673424,
-20.2916088687
],
[
18.0070741991,
-12.4815910041,
-16.0561819148
],
[
17.8225622583,
-11.4188706244,
-16.5477763317
],
[
18.5322362617,
-12.7237335124,
-14.7723289051
],
[
18.9029279256,
-13.937434867,
-14.0050438624
],
[
18.2819181386,
-14.8483767159,
-14.139518093
],
[
19.8784820023,
-14.2298490243,
-14.3717275207
],
[
19.1321574498,
-11.496738117,
-14.1004412007
],
[
18.4721729853,
-10.6345792592,
-14.2407572802
],
[
19.284260554,
-11.902891616,
-12.6151472585
],
[
18.7239162981,
-11.3188325761,
-11.8267449787
],
[
20.35636308,
-11.8737606884,
-12.335469306
],
[
18.797981546,
-13.4432005925,
-12.4908672125
],
[
17.7454770077,
-13.4196214959,
-12.1708891969
],
[
19.4182591997,
-14.1267914383,
-11.879286402
],
[
20.5900273687,
-11.1898616762,
-14.567548461
],
[
21.4535237871,
-12.0373768435,
-14.8429607936
],
[
20.8715780823,
-9.8549252622,
-14.55692219
],
[
20.1576866875,
-9.1047190329,
-14.188279338
],
[
22.2231494547,
-9.4587140965,
-14.7571807507
],
[
22.6009410004,
-10.0645972722,
-15.5613976794
],
[
22.2867905728,
-7.9566597377,
-15.0258341502
],
[
23.3101527137,
-7.6265899366,
-14.914646079
],
[
21.9393360362,
-7.7259119656,
-16.0246421453
],
[
21.5036050295,
-6.9497337721,
-14.007855512
],
[
21.9262654173,
-7.1351011005,
-12.9907370729
],
[
21.7716884368,
-5.9476370024,
-14.3244855005
],
[
19.8867370634,
-6.9379778222,
-13.8962902181
],
[
19.3872756467,
-8.0336559879,
-13.5011061211
],
[
19.3502939504,
-5.9140308023,
-14.2839807255
],
[
23.1390334643,
-9.8399876129,
-13.5777926938
],
[
24.347186089,
-9.7704932877,
-13.6754653503
],
[
22.4683452082,
-10.1383538602,
-12.4243418983
],
[
21.5822854179,
-9.74319801,
-12.2628656135
],
[
23.2416237843,
-10.3134769278,
-11.2346723689
],
[
24.1468654997,
-9.6823900916,
-11.260273022
],
[
22.4136643275,
-9.8795155559,
-9.9541802428
],
[
22.9315424393,
-10.3455389367,
-9.1222901754
],
[
21.0838002643,
-10.1672399958,
-10.1122186387
],
[
20.9688097605,
-11.1262692086,
-10.2371763282
],
[
22.5305855043,
-8.3486220534,
-9.7721186275
],
[
22.0910099942,
-7.9056773338,
-8.9112101081
],
[
23.5491083273,
-8.1065272638,
-9.7997228787
],
[
22.0436963906,
-7.8503350181,
-10.6530920977
],
[
23.7993646886,
-11.7829019417,
-11.1442301804
],
[
24.5684823791,
-12.115306639,
-10.3144934611
],
[
23.0573024406,
-12.6862550076,
-11.9640651309
],
[
22.6488080069,
-12.2346536556,
-12.7903301849
],
[
23.1613767764,
-14.1589941819,
-11.965966004
],
[
24.219882322,
-14.4025636813,
-12.0228767135
],
[
22.8248037465,
-14.485618848,
-12.9888557297
],
[
22.4362926658,
-15.034580051,
-10.8219910795
],
[
22.0371509749,
-14.6233362399,
-9.7699888615
],
[
22.1506262892,
-16.2891086325,
-11.3881822794
],
[
22.6621935061,
-16.569331644,
-12.1898821358
],
[
21.7742279367,
-17.4270543343,
-10.5396652909
],
[
21.5282117841,
-17.0735369439,
-9.4576568714
],
[
20.484650105,
-18.1737227014,
-11.0903373519
],
[
20.8027159658,
-18.6624060699,
-11.9837175073
],
[
19.4164744803,
-17.2054121401,
-11.3996478441
],
[
19.8580083086,
-16.7186848145,
-12.1183441384
],
[
19.930090805,
-19.1003225012,
-10.0326315903
],
[
18.9799364714,
-19.4588521686,
-10.4420021328
],
[
20.5457886898,
-20.0011725496,
-9.947980843
],
[
19.7116897515,
-18.6814601576,
-9.057383723
],
[
22.8826679603,
-18.467503224,
-10.5166085712
],
[
22.8594481427,
-19.3279907259,
-11.3690473083
],
[
23.7838214011,
-18.3032826983,
-9.5038574073
],
[
23.5358664597,
-17.531922679,
-8.8681218106
],
[
24.8515104759,
-19.2246311402,
-9.2027741084
],
[
24.9045071421,
-19.8587444714,
-10.0817916963
],
[
26.2360934687,
-18.5557607931,
-9.0778840734
],
[
26.1710550697,
-17.9831013605,
-8.1638510617
],
[
27.0415615786,
-19.2873194002,
-8.9018570103
],
[
26.6037107932,
-17.818693448,
-10.3609209085
],
[
26.78652385,
-18.4067144946,
-11.5763397356
],
[
26.67108034,
-19.4607514768,
-11.8042374229
],
[
27.2394170698,
-17.4917026496,
-12.485631484
],
[
27.316084163,
-17.6964838816,
-13.4829961984
],
[
27.252192416,
-16.2289287666,
-11.9555434203
],
[
26.89297485,
-16.44834982,
-10.592620407
],
[
26.9768087222,
-15.346729873,
-9.7407810437
],
[
27.0288420419,
-15.4519261909,
-8.6685609807
],
[
27.318650708,
-14.1088273532,
-10.2527023448
],
[
27.4714407057,
-13.2506179489,
-9.6250165374
],
[
27.4820728222,
-14.9578317932,
-12.5484458031
],
[
27.7034949196,
-14.8618993051,
-13.6005728339
],
[
27.4772265179,
-13.9177860898,
-11.6444249873
],
[
27.7267219428,
-12.9283931395,
-11.9450095196
],
[
24.8289639188,
-20.0020855756,
-7.9051533124
],
[
25.773170266,
-20.7322541939,
-7.635229499
],
[
22.5945687578,
-20.5315355089,
-4.9532215678
],
[
22.6274373157,
-21.3347034639,
-4.0123679944
],
[
21.7398296214,
-19.7356301305,
-5.4264313864
],
[
23.8549704474,
-19.7504598578,
-7.0399065578
],
[
23.0910442474,
-19.1706305151,
-7.2892046429
],
[
23.9556549625,
-20.094384518,
-5.5722909026
],
[
24.632220322,
-20.9467067564,
-5.5167346151
],
[
24.4350757278,
-18.8672502549,
-4.8076335704
],
[
23.6600766021,
-18.1072536747,
-4.8894502548
],
[
24.3991917709,
-19.0575387235,
-3.7653697987
],
[
25.7020147184,
-18.2293998178,
-5.2643256682
],
[
25.5501144955,
-16.9156274355,
-5.643053819
],
[
24.6170577752,
-16.4157199665,
-5.509148826
],
[
26.6944840593,
-16.2268279708,
-6.005112973
],
[
26.6819525786,
-15.1770385011,
-6.2790477223
],
[
27.9399399378,
-16.8560113138,
-6.0343145432
],
[
29.0799168095,
-16.0252241357,
-6.3550131751
],
[
29.0352634076,
-15.7993881462,
-7.3176729864
],
[
26.8893073293,
-18.8804663664,
-5.5235058816
],
[
26.8989200801,
-19.9421877335,
-5.3624313803
],
[
28.0570509309,
-18.1933065971,
-5.8079405916
],
[
28.9472053777,
-18.7963626094,
-5.7597307001
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_181282",
"chig_aimd_train_dir29_file2946_ix77_585477"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880865309813508277059135
|
4880865309813508277059135229931370889965682768007607856447812162753025656194628801006804549297615361349329468785406145824868502328487455998203532411650926
| 2025-04-16T21:09:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.872687
|
[
[
0.8892911297145911,
-0.0380228588146685,
-1.3742342551870297
],
[
-1.0692935176363785,
-1.1734177039423332,
0.3155433166938592
],
[
-0.913667837628335,
0.602092313812817,
1.1272230101175187
],
[
-1.4045601721004493,
-1.7719915365617047,
-0.7942122693524417
],
[
-1.1827498814330533,
-1.7959649853402604,
-0.5354144205898919
],
[
0.7595087941830944,
-0.15346878310051498,
0.26600668370584796
],
[
0.4609431292656774,
0.2679485562410119,
-0.6752213436563305
],
[
0.8025249613812044,
0.32972884896742033,
0.17355585274657573
],
[
-0.18973680684185806,
-0.5178485865411171,
0.27974131787070805
],
[
0.7148610975862896,
-1.1098613376558075,
-0.5227609301665818
],
[
0.15598183895516196,
2.2048880154244426,
0.0019647654742262076
],
[
-0.5244830435482128,
-0.45621872924120577,
0.19598239953697266
],
[
0.3046196159841777,
-1.0117028368437662,
0.7186687569001546
],
[
-0.2794466321657572,
0.3440973560428864,
-0.16515531420031063
],
[
0.11730159115008519,
0.43652334028557976,
-0.4216641874298469
],
[
-0.6246102908602558,
-1.5046730028201765,
0.5376799453504296
],
[
-0.010044032791394628,
0.8278214304694035,
-0.08252751331855891
],
[
-2.1055244230075103,
2.0475313103058452,
0.6275385516485557
],
[
0.6884468174138728,
-0.13760465389385296,
0.1713934781870406
],
[
-0.3941798140597446,
-0.6040480315011901,
0.22424615870444628
],
[
0.9161982543472657,
-0.016801722002379,
-0.6435553476153688
],
[
-1.6836362858706828,
1.7314332378062456,
0.06779218859606852
],
[
0.0646605281395138,
-0.9762406429247329,
0.4164179056750911
],
[
1.2912315331074955,
1.30518202975541,
-1.0255483682912299
],
[
-0.24525993931295292,
-0.0077467441799506515,
0.2587286202753652
],
[
-2.0276580677311635,
-1.1628492533194772,
-0.3991508716928341
],
[
0.38786118056226343,
0.646185915840562,
-0.36426506935256897
],
[
0.09544360994383581,
-0.18087862992657375,
-1.1724832540617023
],
[
0.4310372527492071,
0.394510108584447,
0.08177863964833672
],
[
-0.089015077821618,
-0.9372446505230609,
-0.5086806188804998
],
[
0.17129085316578826,
0.3677858635138265,
1.5585231738362162
],
[
0.5528549081100842,
1.4514842916178945,
-0.3802294044882657
],
[
-0.6740840519408579,
-0.7995864282946804,
1.433765412570703
],
[
-0.06446872596398244,
-0.2751117821801946,
0.4337690418881338
],
[
-0.1393568195302094,
0.2468988375549829,
0.004329761456376014
],
[
1.438079279856502,
-0.6948395475154983,
-3.2647180170943155
],
[
0.021807125846908436,
0.8458964684637137,
0.8011945858339187
],
[
-0.4785400169481832,
-0.4308102526458532,
0.808578175019404
],
[
1.2217657544733547,
-0.3907042152895349,
1.3715549813019914
],
[
-0.5293749378170803,
0.5931374466795724,
0.1032757053571905
],
[
-1.9224531812292514,
-0.9733069725128913,
-0.925997520721371
],
[
0.48998004282312274,
0.2856927718097309,
0.19512127617826133
],
[
2.4006262281466486,
-1.6553363954248461,
0.8403451606773178
],
[
-0.8403755748434772,
0.7507402488522357,
0.3276981067666394
],
[
-0.6367303483199145,
-0.7839538761465016,
-1.1134214985292266
],
[
-0.5870273721291362,
0.4837811122127627,
0.2517300939712336
],
[
0.9437017872542675,
-1.108980317331635,
-0.05328489800960094
],
[
-0.6214516339876264,
0.28726902671999416,
0.31092659756616325
],
[
0.9244197419734903,
-0.5720553246750656,
-0.7602670857140196
],
[
-0.8100550240153817,
0.20508066251114998,
0.27384989497039364
],
[
-0.38723497037796184,
0.29020535568425015,
-0.3573071832534647
],
[
0.25041852965510647,
1.4989837632391618,
0.47655908518952
],
[
2.110850883111187,
3.4722075838801048,
1.7373863706877861
],
[
0.5204336301174916,
-0.9413806424206961,
-0.53727003031022
],
[
-1.1020079983133835,
1.0830459153940353,
1.7603875784128
],
[
0.84046433566355,
-0.1687236602586458,
-0.5573092106380165
],
[
0.3227087658032802,
-0.8072368251201346,
-1.3219294759272247
],
[
-0.42160810476325067,
-1.4073859412032883,
-0.4619023986515014
],
[
0.41317962012353854,
0.2732279379257277,
0.3185668418234917
],
[
0.09749330215384408,
0.32062920637597153,
-0.3323590688868724
],
[
-0.09548139023219204,
-0.19588414194317727,
2.0165649217207084
],
[
-0.08923847785860084,
0.13291161227063583,
-0.03662049826679391
],
[
1.671429214561934,
0.6882464817476842,
0.6225460704912491
],
[
-0.5414783636776008,
-0.37831633248407,
-0.4034230348084123
],
[
-0.2452390981123968,
0.45637683011514596,
-0.0360143265471607
],
[
-0.8574964047697641,
2.4523770570577397,
-0.5135194074084021
],
[
0.5678281637496944,
-0.843078027387131,
-0.02889145237231351
],
[
0.5495395163750929,
-1.179701618432386,
0.015357091287454164
],
[
1.1084588628201115,
-0.7021435542814167,
-0.13160274188172516
],
[
0.07619071622090644,
0.07851711829425789,
0.39245599996648695
],
[
-4.571577498183475,
0.5748419420356927,
-0.22730290621527593
],
[
0.9078583645381715,
1.1475880086970165,
-0.4078763114670916
],
[
2.9313439499030416,
-0.32205201628044344,
1.213463514337964
],
[
0.05746635196986695,
0.9435619561049041,
-0.06762917062467375
],
[
-0.7672300957171122,
-0.5503695343984397,
0.49504041638856
],
[
0.4092329732132768,
-0.37318751139822703,
-0.5503183769927139
],
[
0.015477488064918977,
0.43980334089190776,
0.5479785243312506
],
[
-0.733966347770928,
-0.9760192374823455,
-0.5316957397871879
],
[
0.3623744685109522,
0.5528812922699734,
-0.22141969843240225
],
[
-0.28188013825450053,
-0.05555036018395082,
0.4076127310975051
],
[
-0.3866474357366167,
0.9067847937253523,
1.518513957312511
],
[
0.8150613993063921,
0.47102833560526547,
-0.8076108428999009
],
[
-0.08573171660911601,
-0.6406742414379105,
-0.8286833075835077
],
[
1.196684707043756,
1.003645422990714,
-1.9104817659657505
],
[
-0.6639656068932409,
-1.3860318577222996,
-0.03729887539924278
],
[
0.5997504502299266,
0.4268426611317685,
0.44950716605067137
],
[
-0.939041396573141,
-0.2510914182509943,
0.03460235765888091
],
[
-2.497146168137846,
-1.3064421645519508,
0.6955874932774571
],
[
-0.7047052096715032,
-0.22567323263310818,
-0.3619064544404419
],
[
1.455812948291998,
-0.39566073115793293,
0.6899507118064201
],
[
0.31251805003552113,
0.8279025938704984,
0.16673189020492904
],
[
0.25405572596236053,
0.5228482270140865,
-1.1809273498735764
],
[
0.23756815396935568,
0.2531176460828337,
0.014194653530156424
],
[
-0.9605325383632574,
0.8162473830760167,
1.2659963386183462
],
[
0.4891645393530813,
0.26534110408824635,
-0.8703097484802742
],
[
-0.014550943091927874,
-0.041340275076779974,
0.23060976173847136
],
[
-0.14970102928425463,
-0.5713992636002952,
-0.4357020652805626
],
[
0.047022401601488004,
-1.3327267117203578,
0.8287041896011428
],
[
1.0295042180922451,
-0.3972889543732256,
-0.7064280550394183
],
[
-0.5451462761973992,
0.5866524944695716,
0.2093579522518552
],
[
0.21251137365381362,
0.20635555404233202,
-0.3629149410601682
],
[
0.6942428916175578,
0.5166982088701053,
0.866250840996969
],
[
0.027773804556411874,
-0.6760058424731357,
0.004681762503710023
],
[
0.3489214068841178,
-0.14250704903658715,
-0.43870347571677304
],
[
-0.3812902975163363,
-2.37762964363612,
-0.19608453747441512
],
[
-0.09199097486229205,
0.7874153603707805,
0.05603416502177106
],
[
-0.3736637650764255,
1.3604532745894928,
0.34762794086083554
],
[
0.013152569012105857,
-0.5820666112845184,
0.015271228479992875
],
[
1.213808998258345,
-0.5607917891287414,
-0.8554238767646041
],
[
-0.36774559882592633,
0.0700356530859563,
0.18718787549587654
],
[
1.4357609459591067,
1.40317555881854,
0.37012362634084317
],
[
-1.584074793206611,
-0.6783701418438033,
-0.42570135573685736
],
[
0.09651832635600681,
0.9870253016152457,
0.3662548584173832
],
[
-0.48472482484919666,
-0.5470332334344273,
0.3170434150980561
],
[
0.3909402577364647,
-0.4825502949635244,
0.5759623001056424
],
[
-1.0454007451751077,
0.3432267712852544,
0.34048851127873114
],
[
0.2658793970054418,
-0.5398818771018284,
-0.1804252963988236
],
[
0.7820282923470119,
-0.19298741370900252,
-0.08418421052818745
],
[
0.1749078096441174,
0.7093522776580321,
0.8266918749509775
],
[
-0.14869389234927516,
-0.2920400942714976,
-1.2903810738909673
],
[
0.37615065446227147,
-0.2589537754467467,
-2.93335666728172
],
[
0.7853261572282648,
0.3443914430973447,
0.5757430960643845
],
[
-0.5847441001026334,
-0.34532746579608814,
1.3721354219350002
],
[
-0.548901836591582,
0.5626639542563268,
0.7072306113319894
],
[
-0.8461637441395222,
0.26280863563080964,
-0.0038530751171397502
],
[
0.5188900615241208,
-0.5752260089803177,
0.9012960068194859
],
[
0.10983202214817873,
0.19546962273645227,
-0.5877152950158026
],
[
0.5664878506042326,
0.20973790755605204,
1.3655651593086744
],
[
-0.21846952159379843,
0.7843155998220621,
-0.36543918895788696
],
[
0.007132849868963722,
-0.2315583316073106,
-0.7505155698801097
],
[
-0.6003381644664194,
0.34839701082176505,
-0.558800427245815
],
[
0.7184300967178894,
-1.5770344919826549,
0.9270082822129689
],
[
-0.8922606865023216,
1.708901736699953,
-0.1091045284639559
],
[
-0.12338203250114071,
0.04943468553027095,
-0.7254397470366277
],
[
-0.0510013810806239,
-0.34047134361528836,
0.4151131714168562
],
[
0.36575429952918775,
-0.5345177890935574,
0.6254290977925606
],
[
-0.7476965900180836,
0.35972716528335397,
-0.39728107123469436
],
[
0.22483353824089106,
0.3290728178251746,
-0.2908902281745431
],
[
0.7139401418319878,
-0.3758852835834846,
0.37313436211904427
],
[
0.00278756703799941,
0.22890151527915825,
-0.17263672287627627
],
[
0.7844705115215602,
-1.1486522922637858,
0.4488659596715317
],
[
-0.43876256796266355,
0.41818996283463145,
-0.002337357377364856
],
[
1.328111519151418,
-1.5747532363198566,
0.2277542397061533
],
[
-0.041997742980207725,
-0.4467595262793854,
-0.04696043855437192
],
[
-1.3072456188202606,
-0.3656596501651792,
-0.454251106571447
],
[
0.660816117536563,
0.9206445240740434,
0.47596449191464013
],
[
0.27805181189295,
-0.23854400597382291,
0.2311207453086527
],
[
-1.5471430837601339,
2.0433868066866614,
0.06602331788983173
],
[
-0.7804166517503625,
-0.4730676793251687,
-0.2806612858516971
],
[
1.369411129532923,
-0.6522479269198632,
-0.17496593860694265
],
[
-0.4119703216383683,
-0.573904332913144,
-0.47510338488276044
],
[
1.6253728851927762,
0.10985283341621017,
-1.8595875487655678
],
[
-0.2083104689948174,
0.05977307204770697,
0.7109152887867174
],
[
-0.320554056691188,
-0.3354550824277352,
-0.2932157241087399
],
[
-0.2689529230568941,
0.4271512790663639,
2.9275872874477247
],
[
-0.30821226181023265,
-1.276102552147945,
-1.4968022672386672
],
[
-0.18565596970255574,
1.20414390306531,
0.8278250114878043
],
[
-1.1046055863387152,
0.2399736214459395,
-0.5728623082601428
],
[
0.14303310227234883,
-0.47141145015137975,
-0.4571959635840831
],
[
0.5944620207593576,
1.2548851786703428,
1.9787354161305746
],
[
0.6540118642018137,
-0.1890146846852364,
0.038905634273239405
],
[
-0.26580230170655755,
-0.5477214638097556,
-0.5705213263261595
],
[
0.6671163289257057,
-0.8922266396161278,
-0.6907932715575856
],
[
-0.43527758398541405,
-0.41959017096187146,
-0.20558127310097885
],
[
-0.034350026476276954,
0.5576198911956726,
0.18677213177678045
],
[
-0.19820074791755993,
0.45990438086355345,
-0.000652569853943363
]
] |
[] | null | null | null | null | null | null | 4.61318
| 1.278934
| null |
CO_9821537794621264509399798
|
9821537794621264509399798800018515862122793325844779532865491040256780211679526156424343283717674155196752124548979917124201323207994583792004573239385499
|
7943269382559551554453757313237214330776264432622986819978359943297513454012719095635296927093765970776150478179900696035835265330721421618736256567958583
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.2223560088,
-16.7124073964,
-15.6714662419
],
[
14.5889013858,
-17.4517027135,
-15.5283172297
],
[
14.9554161753,
-15.950008817,
-15.0955316704
],
[
16.6080281805,
-16.6137783522,
-14.6654531844
],
[
15.0995455395,
-16.2263282831,
-17.045229222
],
[
16.0226233689,
-16.227881527,
-17.6138389933
],
[
14.1681489766,
-17.1874440683,
-17.9158581749
],
[
13.0984329016,
-17.2293236295,
-17.5984414584
],
[
14.1841399752,
-16.6838739968,
-18.9114731584
],
[
14.7078431442,
-18.6327393748,
-18.0224840525
],
[
13.9726940752,
-19.7079018722,
-17.4671808492
],
[
13.0837168489,
-19.3882355895,
-16.9464988155
],
[
14.3837375858,
-21.0122179587,
-17.5327833359
],
[
13.8844403505,
-21.8496225021,
-17.0423312219
],
[
15.6247636721,
-21.3120832156,
-18.0730981966
],
[
15.9635234059,
-22.6146534736,
-18.0474257556
],
[
16.8421887872,
-22.891464196,
-18.3476468801
],
[
15.9237459931,
-19.0213737244,
-18.7031655341
],
[
16.3559139858,
-18.2366952793,
-19.3183444266
],
[
16.3903953502,
-20.308702724,
-18.6666549909
],
[
17.3209328316,
-20.6006393365,
-19.0823441224
],
[
14.5949701494,
-14.8167843198,
-16.9991489168
],
[
13.5764849296,
-14.4238778066,
-16.4274310481
],
[
15.3576242863,
-13.8986789311,
-17.6203570274
],
[
16.1297642292,
-14.2041410628,
-18.2099033541
],
[
15.1486075173,
-12.407416596,
-17.5929892122
],
[
16.0036045503,
-12.0550410923,
-18.1418999684
],
[
13.7957332404,
-11.9664217859,
-18.2494216889
],
[
12.9730378008,
-12.5164567818,
-17.7571892674
],
[
13.7021865695,
-10.870495896,
-18.0193344351
],
[
13.7204535057,
-12.3427563331,
-19.7930666522
],
[
13.0196052314,
-13.4916261416,
-20.1992975802
],
[
12.4595531548,
-14.0665659992,
-19.5288864819
],
[
12.9971143404,
-13.8736239458,
-21.5256441481
],
[
12.5510244091,
-14.8046746286,
-21.8686264586
],
[
13.6869042196,
-13.0910137109,
-22.4059921007
],
[
13.6914358084,
-13.6274939621,
-23.7346777973
],
[
14.2101099562,
-13.0482000677,
-24.3443874447
],
[
14.450160853,
-11.6119445542,
-20.7504789554
],
[
15.2354887109,
-10.9416648346,
-20.4011342468
],
[
14.5201186268,
-12.0116015463,
-22.0581252397
],
[
15.0192857374,
-11.5104908044,
-22.8739667993
],
[
15.2026692474,
-11.8386228075,
-16.1681976598
],
[
14.617891031,
-10.8665449305,
-15.7668145767
],
[
16.1453089771,
-12.559248624,
-15.4373292264
],
[
16.7260562988,
-13.2216286498,
-15.9657355505
],
[
16.579078113,
-12.3609917801,
-14.0891120261
],
[
15.7487355502,
-12.3646980295,
-13.4057214085
],
[
17.4572530505,
-13.6150472902,
-13.6788494248
],
[
18.4077172889,
-13.6782822515,
-14.2748260546
],
[
17.8100648377,
-13.5941553276,
-12.6290693243
],
[
16.619330593,
-14.9229875095,
-13.8595136689
],
[
17.2437912138,
-15.9330498631,
-14.5102951768
],
[
15.4712475832,
-14.8920851627,
-13.4330239875
],
[
17.4065021986,
-11.1030292076,
-14.0649078193
],
[
18.0163045314,
-10.6874323412,
-15.0202579167
],
[
17.3878264006,
-10.4180916852,
-12.8391320378
],
[
16.2002393893,
-10.2417785403,
-11.9232190455
],
[
15.2654178207,
-10.3246487341,
-12.5165528034
],
[
16.1713436011,
-11.0516327506,
-11.1582817717
],
[
18.3498407984,
-9.3233044143,
-12.7848855397
],
[
18.2075886005,
-8.5712270819,
-13.5596125215
],
[
17.9952791714,
-8.8889765201,
-11.3278863868
],
[
18.5128506961,
-7.9677851697,
-10.9744029344
],
[
18.4006491511,
-9.716071642,
-10.7046641724
],
[
16.4845333597,
-8.9082673488,
-11.2889143083
],
[
16.0851016324,
-8.0724155005,
-11.9366982095
],
[
15.9782962336,
-8.5908749594,
-10.3516275864
],
[
19.8350697231,
-9.7410276479,
-12.8637525139
],
[
20.6036850331,
-9.0307595853,
-13.491482968
],
[
20.2469219955,
-10.8751341043,
-12.1458434097
],
[
19.4852504028,
-11.5376654424,
-11.848851051
],
[
21.5126941233,
-11.3178582811,
-11.7802594472
],
[
22.2026770143,
-10.5108078105,
-11.5882491116
],
[
21.5246946245,
-12.1578066634,
-10.5034101268
],
[
20.989134073,
-11.6067034777,
-9.6889635185
],
[
20.9619635598,
-13.0818812143,
-10.7843533031
],
[
22.9318514753,
-12.6208621162,
-10.057479216
],
[
22.7616008176,
-13.2924758777,
-9.1873982839
],
[
23.3258144846,
-13.2645693403,
-10.8701991736
],
[
23.9922236176,
-11.5316542874,
-9.8556264743
],
[
24.9636993264,
-11.6537505372,
-10.6470276613
],
[
23.8178141956,
-10.6658099061,
-8.9614399725
],
[
22.0989916011,
-12.136878327,
-12.8858838871
],
[
21.7091253849,
-13.244533376,
-13.17974259
],
[
23.0066132991,
-11.4555279923,
-13.7099326867
],
[
23.6480735265,
-10.7558013517,
-13.2950702367
],
[
23.6704704354,
-12.1963632379,
-14.7656481119
],
[
22.9654999209,
-12.9679600836,
-15.0364704439
],
[
24.0989694682,
-11.4234618741,
-15.9549783432
],
[
24.4419113844,
-12.2224121326,
-16.6544894427
],
[
25.1802262681,
-10.7532001301,
-15.2344570209
],
[
25.8003634734,
-10.4212520682,
-15.8941575743
],
[
23.1546705316,
-10.4188379823,
-16.5312732727
],
[
22.640138166,
-9.9764748716,
-15.6360113938
],
[
23.666445181,
-9.660203625,
-17.1377629178
],
[
22.3420231749,
-10.8225322773,
-17.1164066406
],
[
24.7838897987,
-13.0715365761,
-14.2919218335
],
[
25.2559350843,
-13.869779977,
-15.0868439877
],
[
24.9886214603,
-13.1437949626,
-12.9580586653
],
[
24.6372335369,
-12.4637264635,
-12.2583401878
],
[
25.9360834749,
-14.0015685875,
-12.3193159733
],
[
26.134376221,
-13.446603638,
-11.3811898505
],
[
26.8770657004,
-14.0479622502,
-12.8481123758
],
[
25.5217877482,
-15.4307263322,
-12.0219990599
],
[
26.2919961974,
-16.2615672514,
-11.5495014815
],
[
24.2525935741,
-15.7965550865,
-12.4976670697
],
[
23.7471873189,
-14.9385083359,
-12.7624732725
],
[
23.3192856791,
-16.8567902621,
-12.0332519628
],
[
22.4457696748,
-16.6870762463,
-12.6634712926
],
[
23.8480455156,
-18.2984846676,
-12.4539454388
],
[
24.8902912677,
-18.3044404817,
-11.9549394458
],
[
24.0155183319,
-18.4614131645,
-13.8767815182
],
[
24.5926534186,
-17.7150678934,
-14.1733449856
],
[
22.8681492135,
-19.3695504996,
-12.0643215826
],
[
23.3950689896,
-20.3133237389,
-12.3534966065
],
[
22.6672129602,
-19.3115220738,
-10.9818632026
],
[
21.8738510715,
-19.2383658549,
-12.5510159381
],
[
22.9301328998,
-16.8538250953,
-10.5307240115
],
[
23.678949657,
-16.7970110003,
-9.5529150652
],
[
21.5583600724,
-16.8819129608,
-10.3521169754
],
[
20.9954071405,
-17.119572563,
-11.1911482315
],
[
20.975137281,
-17.4151591947,
-9.1890336437
],
[
21.4906802743,
-16.9147839411,
-8.3786195307
],
[
19.4533861395,
-17.2609820047,
-9.3540552039
],
[
19.1381183306,
-17.6109317679,
-10.3706864965
],
[
18.9556850766,
-17.8763491054,
-8.5753891317
],
[
18.9068454588,
-15.8763354887,
-9.3173084518
],
[
18.3676212565,
-15.147405353,
-10.3139637588
],
[
18.2635223393,
-15.3966133305,
-11.3430917612
],
[
17.8980326599,
-13.9161042335,
-9.8423264101
],
[
17.4508591153,
-13.1349399669,
-10.3892001281
],
[
18.0703978216,
-13.9248416851,
-8.4733961127
],
[
18.7626109677,
-15.0751152679,
-8.1163139802
],
[
19.1036617751,
-15.2481753823,
-6.7858691063
],
[
19.6493930805,
-16.1412328471,
-6.568543083
],
[
18.6977667518,
-14.3425093614,
-5.8252390592
],
[
18.8417946503,
-14.576483629,
-4.7662665195
],
[
17.5668468251,
-12.9920792888,
-7.5428481943
],
[
16.9373776096,
-12.1635221837,
-7.8330801361
],
[
17.9138884302,
-13.2041570545,
-6.2191111291
],
[
17.6390806769,
-12.5474116989,
-5.4115916036
],
[
21.1901682244,
-18.9105908425,
-8.9847321029
],
[
20.4122588134,
-19.6849128837,
-9.5400150775
],
[
22.2753099893,
-21.2900529952,
-6.5125807872
],
[
21.8896521624,
-22.4914491085,
-6.57670382
],
[
22.4050356435,
-20.4730482101,
-5.5788597876
],
[
22.2870759151,
-19.3280423749,
-8.2537326346
],
[
22.9274568749,
-18.6126141777,
-7.8685748297
],
[
22.6031850863,
-20.7019250997,
-7.9446914105
],
[
22.1329652062,
-21.2959548261,
-8.7018209004
],
[
24.1355408671,
-20.6975488026,
-8.1472669573
],
[
24.3374705395,
-19.9894363589,
-8.9946851071
],
[
24.6440440994,
-20.2716870002,
-7.2564442076
],
[
24.9296425648,
-21.9271695715,
-8.681846961
],
[
25.9527430353,
-22.4595721505,
-7.8476394285
],
[
26.2028951634,
-22.1520147119,
-6.8658375573
],
[
26.6438420878,
-23.6082926275,
-8.2036892617
],
[
27.3535903714,
-23.9748563949,
-7.4674756606
],
[
26.2346170573,
-24.3294767725,
-9.3657469223
],
[
26.855172242,
-25.5388323946,
-9.4927140074
],
[
26.3138931906,
-26.0630836597,
-10.0776491521
],
[
24.6342628372,
-22.5664706868,
-9.8591072576
],
[
23.9733595771,
-22.0349473925,
-10.5326724761
],
[
25.2570062187,
-23.8126256514,
-10.200579893
],
[
25.0055720732,
-24.4163767469,
-11.0785028434
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_1487",
"chig_aimd_train_dir52_file5265_ix6_1045606"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880424768653742251427468
|
4880424768653742251427468259617199416344000980387616048991917431813395783142038771727655816031904241513106214367551230056178919819164596352501102470914798
| 2025-04-16T16:09:44
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.879825
|
[
[
1.4673126922747064,
-0.7869979268246122,
1.4816355359232851
],
[
-0.8371700055413417,
-1.0976262005235131,
-0.5210381963653493
],
[
0.38997052557271433,
-2.47995878732476,
1.9902844807504525
],
[
-1.0698541891974402,
0.41742514329219893,
0.3170681393633979
],
[
-0.2020480324517537,
1.8776521892892784,
-0.2556580412170194
],
[
-0.026983610396511676,
0.4602297610119398,
0.08552854007422647
],
[
1.60565403458012,
0.3062047472485621,
0.08206401905926727
],
[
-0.09387957294589745,
-0.09794741936951172,
0.10282516915992365
],
[
-0.06587916829350625,
-1.2919381148415587,
0.16154411020898707
],
[
-0.36048964736772693,
0.15678675719603996,
1.21505654778885
],
[
-1.1999539863639903,
0.372019606873477,
0.7014389099980385
],
[
0.23491903302117104,
-0.38141006843192254,
0.19637012913415666
],
[
0.7997080713536251,
1.6704612103211962,
-2.8196033429082226
],
[
-0.14723433346797737,
0.01581960049457173,
0.214740788905097
],
[
-1.9573718494815566,
2.1575347641859772,
-0.9492037444709698
],
[
0.661113314852444,
-0.3166199623932993,
0.5494839371191381
],
[
-0.23983108004252807,
0.1293870738226613,
-0.3265267817706661
],
[
-0.06550309877523369,
-1.993007107815705,
1.1631068526264152
],
[
0.08135737473901627,
0.8333069520089469,
-0.4434822114368581
],
[
2.3430494877470966,
-1.6125778656296148,
0.620037526284405
],
[
-0.5741754834903225,
-0.4184243589927067,
-0.18426198754043807
],
[
-0.37460875120572534,
-2.953929258804059,
-0.15723342393421413
],
[
-0.22013446929566954,
-0.013395768053560037,
-0.283364777870297
],
[
0.7034319236120966,
1.7457348211989234,
0.32310071044415933
],
[
-0.7728325037653232,
0.7491652184543435,
-0.4252496548922686
],
[
0.42388053849470003,
0.016922271163605552,
0.7067461370940731
],
[
0.1288714942493804,
0.12152494520255153,
-0.7786091000588921
],
[
-0.34463164616519765,
-0.08319257047754886,
1.2979551454997618
],
[
-0.2571594022295278,
-0.5507039160733229,
0.31904637719484474
],
[
0.2887472771023521,
0.32814919263390396,
-0.3771467190842776
],
[
0.2099565183890946,
-0.8555117913105716,
0.43405960234696334
],
[
1.0921240337791387,
2.208058452106082,
-2.5240101110220388
],
[
-0.7035518523537219,
-0.658070915905465,
0.4639696775802972
],
[
-1.6516539329769404,
1.0136514741294957,
0.009758373103188025
],
[
0.5575485619894868,
-0.655978558963309,
0.5014092684989492
],
[
3.117955240619309,
-0.4581207479803984,
0.314338309444265
],
[
-0.5322528031184629,
-0.4098644868967145,
0.5609187492925153
],
[
0.06333703979403082,
0.39475493214564683,
-0.6094416193730502
],
[
0.047770314709783546,
-2.0290235296395895,
0.6103581832096476
],
[
-0.3911392301122134,
0.5758906443628243,
0.22310176209608268
],
[
-0.4865338840514528,
1.8247847547583702,
-1.3310148407044264
],
[
-0.4445800738539814,
-0.1601281494103775,
-0.02612357277210273
],
[
-3.6080095024978136,
1.1011985439344552,
-1.2975246205557773
],
[
2.244879555431786,
-1.931784798165419,
0.7055345065931204
],
[
0.4094261495638024,
-0.14260751619492773,
-0.19338106450378542
],
[
0.42259511343598793,
-0.8572799572419104,
0.08848560955691026
],
[
-0.5558292894765566,
0.5521472433628573,
-0.4542133534944768
],
[
0.30213900154394896,
-0.06425767989625464,
-0.1290749565038232
],
[
0.23923698745715105,
0.775970939856998,
-0.09648120186205375
],
[
0.05463291469844627,
0.4100772799354251,
0.3682802563019489
],
[
0.47433462785277025,
-0.19096944181168285,
0.07005302483479427
],
[
-1.0915180226066832,
-0.733804576081013,
2.0378925285230953
],
[
0.8049939892132639,
1.4145184536510653,
-1.4250562016670703
],
[
0.3619864885690168,
-0.5936858758380618,
-0.8160380023451137
],
[
-1.8639920462936599,
-1.2062735777022595,
2.287582696450765
],
[
2.950900144455737,
-1.756427486356704,
0.26464451437513137
],
[
-0.947652371652087,
1.9029505169151428,
-0.9734306346566791
],
[
-0.636317584247588,
0.49788560353646605,
1.0618668228942918
],
[
0.1690725891404977,
-0.5523348141678619,
-0.08423671761866007
],
[
0.2451471535601591,
0.12322832898718207,
-0.14256602699465637
],
[
-0.2095467775017555,
-1.0027651945178748,
-0.08631291371865607
],
[
-0.5453600624516997,
0.0681552102547424,
0.3915911295999201
],
[
0.188379712434635,
-0.04906121197822512,
1.1500010572657466
],
[
0.3133570587008105,
0.5441322765508644,
-0.21029453278401208
],
[
0.2747567742747049,
0.4268003202151146,
-1.1028522751030072
],
[
-0.3908240596758634,
-0.20395429344602753,
0.19680906783869992
],
[
0.12193517589483907,
0.45107428881978484,
-0.457551825927094
],
[
0.1455861126050954,
-0.43508188513940405,
-0.1454401534515993
],
[
-1.388976314727561,
0.6052163795715324,
1.6807530680896692
],
[
1.6885621644395563,
1.0725519232867573,
-0.37060557536213656
],
[
1.1116081725816418,
-0.3012228975797754,
-3.312499238127618
],
[
-1.601794657305977,
-0.5366114113651633,
1.0221370836318888
],
[
1.559047417514807,
-0.6372012277493732,
-0.18713197242442808
],
[
-0.2677808960071614,
0.18927963922981708,
0.4623930172203821
],
[
-1.2864252621858925,
1.6753961802141402,
-0.11842626494585833
],
[
0.175274755184656,
0.5622204984617034,
0.05882540015460656
],
[
-0.10410561181385466,
-1.9942703202200052,
-0.500585296845577
],
[
0.3551394643777144,
1.6461479321482753,
-0.12113055697920735
],
[
0.16398071295346,
-0.6267599767504878,
0.8366199164883048
],
[
-0.30204390591320956,
0.22214812546716575,
0.0491441631673818
],
[
2.373029645905136,
-3.0104023788572047,
-1.2997107424918959
],
[
0.2016868829364383,
1.3665687342732231,
0.09886541724615258
],
[
-2.648031317211783,
0.5526265637642607,
1.2183859697144752
],
[
1.897466851192126,
-0.3826129259820209,
-0.37946308287732466
],
[
-2.516242239921979,
-0.3424430615986438,
0.3769927788312606
],
[
2.4278830463011216,
0.08606854186646423,
0.8142263852725712
],
[
-1.0130287034643874,
0.0803214236673756,
0.31483042463937705
],
[
-0.11913739914480333,
1.214071514662738,
-0.24344318473072904
],
[
-0.13114014831931095,
-0.42720659437187425,
-0.015081456273858937
],
[
-1.7687966776611086,
-1.2727196952235835,
-1.4204322932911866
],
[
-0.7188633237525061,
0.8244526173413691,
-0.07294120869375736
],
[
1.770497563440502,
0.08868793165427864,
0.519973790347343
],
[
-1.245762161498299,
-0.10879829968905345,
-0.6803754413986514
],
[
2.3197906453403423,
-0.04441898217613129,
0.38517719910744297
],
[
-0.37405512739364377,
-0.19325433563679273,
0.2878199566048593
],
[
-0.29092852547923376,
0.6902611311347703,
0.6500661451998154
],
[
0.37652415794684196,
-0.21253514279950592,
-0.5821259674808534
],
[
1.7338921076279026,
-0.7545591546319447,
0.1795349507326607
],
[
-2.0430660769641467,
0.571636155042469,
-0.45318844480328485
],
[
1.4812369272139685,
0.4858562225784564,
1.5721860243647439
],
[
-0.3217464841170232,
-1.038838879982509,
-1.0635286031908298
],
[
-0.6294353648496018,
1.0158731831162569,
-0.5731257199191359
],
[
-0.3056999597109785,
0.3143408863625215,
0.16539006138526563
],
[
0.4069681450642213,
-0.5797522584128986,
0.3032658821831286
],
[
-1.3910782065393799,
0.25818023737623197,
0.731345374280447
],
[
0.7144797572225441,
-0.5534660948881617,
-0.5878333761043166
],
[
0.19697480694869712,
1.2312718181630475,
-0.9930949291614951
],
[
0.31254803698292005,
0.9427694653040235,
-0.41742425075873735
],
[
0.48596500825750455,
-0.46500248845799075,
-0.9391060317783648
],
[
-0.100289927862251,
-0.6565669888592544,
0.11912235124833184
],
[
-1.510256112553419,
-2.212521780650759,
-0.6398135126442965
],
[
-0.26131364208263086,
-0.13585583525797754,
0.8019603033520899
],
[
-0.5019800735801666,
1.2877519070521544,
0.35158822611777274
],
[
1.1338011885360388,
-0.878437808533723,
-0.15452358349925474
],
[
0.4642469099022521,
1.0857680689811706,
0.03878755862700247
],
[
0.17327112913004838,
-0.05705188446477541,
1.0694731046207235
],
[
-0.7258669848451805,
-0.07875795538740514,
-0.6965013142063432
],
[
0.15008422002224978,
-0.02538252781763974,
0.3561781610782049
],
[
-1.954630900990094,
1.2250139830653606,
0.6819928698571082
],
[
1.4799698399082983,
-0.5108072621690463,
-0.17496234670398744
],
[
1.9457229462863552,
-1.347636170265434,
-0.48850026588200884
],
[
-0.4437463251496106,
0.5312011946153039,
0.18606834465206204
],
[
0.672186743492586,
1.1744382724174542,
2.641538304989242
],
[
-1.6297620463837048,
0.743817908986695,
-0.1467405883108424
],
[
-1.0972526507795863,
-1.0359006571057858,
0.7578355361239313
],
[
0.9245149464497737,
-0.12789620552060385,
0.9876572615654141
],
[
0.014766979727852531,
-0.12605719202461205,
-0.6803800999879388
],
[
1.0247964578303275,
0.3275792909707026,
-2.1805822666420345
],
[
-1.1418417150029243,
-0.6934753454942456,
1.9908709786379901
],
[
0.01615574546726934,
0.055749803316677816,
0.08714195757438326
],
[
1.370549185888343,
1.1461305532558583,
-1.8056728459475713
],
[
-0.9504005284397073,
-0.9829664893717914,
0.6758586533649913
],
[
-1.7170051051417228,
0.11129361099887397,
0.781615332352706
],
[
0.26752596885833063,
-0.6912722926337427,
-0.07513595391810711
],
[
-0.3939273958007054,
0.7781875058918006,
-0.07389292691995962
],
[
0.2229868865088422,
-0.0536057937215705,
-0.813843248957348
],
[
-1.2258772180276274,
-0.6500540279696188,
-0.14768819761775498
],
[
1.220775058657811,
0.2949403273321923,
0.14805690917724654
],
[
1.4007901162009313,
0.6791657320215521,
-1.4008832281216295
],
[
-0.3629188159615381,
-0.2003572992404859,
0.20686419199103806
],
[
-0.4322775069071187,
-0.7809270448334671,
0.49204437475881213
],
[
0.33371716467310114,
0.4595106266655037,
1.2584826300271696
],
[
2.7771234223310786,
-1.571349168120089,
1.4244470149258655
],
[
-1.4701840867084925,
1.4013486897641307,
-3.4198170724274912
],
[
2.76691027621782,
-3.1903553808344967,
-1.0913972802446157
],
[
-1.508026433351691,
4.633075451010772,
1.162999827524043
],
[
-0.43172912945026265,
2.3899569430117404,
-1.9967369262387087
],
[
-1.6822927726662245,
0.19186768966434722,
-0.109640434942597
],
[
0.11233495808836326,
0.38324899757261766,
-0.4850466430271524
],
[
0.8001662158544245,
-0.28344642835520173,
0.5995464709591493
],
[
-0.8801823413762997,
-0.2006818222302125,
0.17214850979392007
],
[
-1.654886128620301,
-1.3688150750066137,
-0.17984693743684588
],
[
0.6714531136408146,
0.289563667663578,
-0.7723871839907572
],
[
0.651349205589082,
-0.3027101794211548,
0.5864327353160388
],
[
0.5577637877261079,
0.6682069259027605,
0.038638647038122725
],
[
-0.736241856388998,
-0.9589795219766589,
1.4163084077391939
],
[
0.12159102805351168,
0.12558974122979244,
-0.5278112981053779
],
[
-0.1968510277959495,
2.072315310082186,
-1.9380299554783573
],
[
-0.060241404491433746,
-0.06817985560706467,
-0.08214660833698982
],
[
-0.5921873203194525,
-0.848268223754152,
-0.05161615976165662
],
[
0.23147887708125803,
-0.06336576957539536,
0.25264054613052983
],
[
-0.1589225489525679,
0.25089328126479643,
0.1450978859170462
],
[
-0.1515769767944973,
1.3420797249693568,
-0.6829197005496526
],
[
-0.2025993759496864,
-0.7449241416261594,
0.21780700869940173
],
[
0.09691292410702335,
-0.6890431277272107,
0.19702983653465422
],
[
0.49238853348469397,
-0.5079910360992861,
0.5388302060124815
]
] |
[] | null | null | null | null | null | null | 5.009202
| 1.508605
| null |
CO_8616901419860960165687357
|
8616901419860960165687357130906692885480899589782503228780546872885067667044816495631918765337462129608162371090888563031052314073793566660195166983294349
|
9930711402213886421002615452599009261760509794591932224785369129439050270004801727740189516087532888829047997952368543561171644537135940852930012779060572
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.6367934775,
-17.1321771233,
-12.9649598342
],
[
14.0170191278,
-16.2016672393,
-12.6601243513
],
[
13.9457763355,
-18.4756518699,
-11.5527987208
],
[
12.6450907846,
-17.1346315641,
-13.0457135344
],
[
14.1921513936,
-17.5375936447,
-14.2747533284
],
[
14.2039937719,
-18.6353566246,
-14.3887098019
],
[
13.2843832155,
-16.7876406409,
-15.3545478743
],
[
12.2994843537,
-17.2598959132,
-15.3905495188
],
[
13.1470077049,
-15.7080601954,
-15.0330327299
],
[
13.90059809,
-16.6418553792,
-16.7389135394
],
[
13.6582193649,
-15.4376308314,
-17.3778783078
],
[
12.9870130181,
-14.6610552943,
-16.9909096854
],
[
14.2109786559,
-15.2325338804,
-18.5763670409
],
[
14.0369777663,
-14.317795006,
-19.1445781035
],
[
15.1061520595,
-16.1071411881,
-19.2026156841
],
[
15.471594437,
-15.7242986944,
-20.4749419441
],
[
16.3411603795,
-16.1373865146,
-20.6305826558
],
[
14.8038518586,
-17.4928309208,
-17.3252627454
],
[
15.0333613158,
-18.4508132978,
-16.7991318288
],
[
15.3786095772,
-17.2527246934,
-18.5638394034
],
[
16.2690507755,
-17.8249013389,
-18.8524088975
],
[
15.6761011798,
-17.056453247,
-14.1494423051
],
[
16.5509194157,
-17.9075751966,
-13.9231603205
],
[
15.9235567461,
-15.7739704846,
-14.1717577035
],
[
15.232044854,
-15.0972433831,
-14.3987272976
],
[
17.2974221657,
-15.2958627642,
-14.3330162424
],
[
17.8765651373,
-15.8286170269,
-13.5455589883
],
[
17.653499066,
-15.5842861083,
-15.8133566667
],
[
17.6544998947,
-16.6476154135,
-16.0290357337
],
[
16.8114535507,
-15.1571327722,
-16.3640450997
],
[
18.9820553968,
-15.0727000087,
-16.1848247985
],
[
19.0756465291,
-14.0939092872,
-17.1005153056
],
[
18.3087043229,
-13.3982396792,
-17.4426365325
],
[
20.2791437472,
-13.8638688891,
-17.7940903647
],
[
20.2630235987,
-13.0884664303,
-18.5852058355
],
[
21.3775925612,
-14.5383726207,
-17.3885647015
],
[
22.5873642702,
-14.2292048302,
-18.0262684515
],
[
23.2522861097,
-14.6024086708,
-17.4132058791
],
[
20.161333122,
-15.7049083288,
-15.7603133592
],
[
20.1275512084,
-16.5928649823,
-15.1054945361
],
[
21.3970157968,
-15.4808879421,
-16.3121239469
],
[
22.3491903438,
-15.8824223433,
-15.9473990574
],
[
17.4186665696,
-13.756859241,
-14.0700653972
],
[
16.4837783347,
-12.9725380157,
-14.460332301
],
[
18.5178873702,
-13.420683759,
-13.4344531622
],
[
19.1120546801,
-14.1675919309,
-13.1367086673
],
[
19.147659546,
-12.1373465985,
-13.1546622141
],
[
18.3626891545,
-11.3747379409,
-13.0517714172
],
[
19.8641290178,
-12.4293156962,
-11.8296234168
],
[
19.2433593743,
-13.106324551,
-11.2341744543
],
[
20.7282449303,
-13.013619113,
-12.1324928553
],
[
20.3177489978,
-11.0823510725,
-11.2031798259
],
[
20.3848342879,
-10.1825319648,
-12.0562170543
],
[
20.4713686137,
-10.9735025046,
-9.9569304066
],
[
20.1843167116,
-11.8965430353,
-14.3500040514
],
[
21.1113329769,
-12.6668527818,
-14.3334519029
],
[
19.9942771367,
-11.1100669851,
-15.377294585
],
[
18.9019580198,
-10.1299575033,
-15.5276750778
],
[
17.9162784407,
-10.5983391138,
-15.6050368066
],
[
18.8249815438,
-9.504259877,
-14.626628336
],
[
21.088078007,
-10.762091717,
-16.2814331736
],
[
21.6977649493,
-11.6271214532,
-16.6110668721
],
[
20.2720927779,
-10.2257497307,
-17.4767688302
],
[
19.7762573707,
-11.1156091241,
-17.9107998511
],
[
20.9718069834,
-9.7313603694,
-18.1080396532
],
[
19.2228494249,
-9.3335837311,
-16.8008317961
],
[
18.2787264496,
-9.3124094559,
-17.3446864386
],
[
19.5471284171,
-8.3045327603,
-16.5646956037
],
[
22.1279887028,
-9.7758982897,
-15.723169193
],
[
22.9433196054,
-9.4724635385,
-16.5602696376
],
[
21.9958058211,
-9.3126646202,
-14.3985899997
],
[
21.2346434939,
-9.6619905508,
-13.8904852251
],
[
22.7208980916,
-8.1891418977,
-13.7942087028
],
[
23.3206910289,
-7.7653828397,
-14.6225258345
],
[
21.7514424246,
-7.2460189529,
-13.1021400267
],
[
21.329246919,
-7.8365171301,
-12.2657686066
],
[
22.164739423,
-6.2201666051,
-12.7474536109
],
[
20.5305845928,
-6.857510083,
-14.0091091492
],
[
20.8280329743,
-6.5045113791,
-15.0418662619
],
[
19.8694324549,
-7.725625734,
-14.0987200807
],
[
19.793334463,
-5.4403119697,
-13.3520729927
],
[
20.5381404775,
-4.4703342534,
-13.4825656687
],
[
18.7338673801,
-5.7106664329,
-12.838941561
],
[
23.7728134336,
-8.8508534923,
-12.8295914579
],
[
24.9932879441,
-8.5563479716,
-12.8510765921
],
[
23.2563234427,
-9.912265823,
-12.0756329867
],
[
22.2937868101,
-10.1509955937,
-12.1975341161
],
[
24.1828285422,
-10.7734941598,
-11.2339862511
],
[
25.0720289076,
-10.1285643769,
-11.1218048688
],
[
23.6046599791,
-11.1958592453,
-9.8139551319
],
[
22.9197478717,
-12.038902116,
-10.0993091829
],
[
22.9935931638,
-10.2124753678,
-9.0454439394
],
[
22.1254656707,
-10.012299241,
-9.387855184
],
[
24.52609184,
-11.9705175882,
-8.9545614769
],
[
25.2451366335,
-11.307849637,
-8.4425984929
],
[
24.0377437918,
-12.6727274898,
-8.2805148916
],
[
25.1371145799,
-12.6363380876,
-9.5427919921
],
[
24.6161942286,
-12.0700736557,
-11.9790643369
],
[
25.7435931583,
-12.5791155652,
-11.7823146669
],
[
23.643807563,
-12.6231454997,
-12.7986492496
],
[
22.9113176408,
-11.9208744354,
-12.9264600303
],
[
23.8867428257,
-13.8697258068,
-13.5428027926
],
[
24.9326847363,
-13.9548228392,
-13.8831918073
],
[
23.1960760646,
-13.7549927472,
-14.408911887
],
[
23.5813614879,
-15.1754242484,
-12.7957819356
],
[
24.0106321069,
-16.267257612,
-13.1313646463
],
[
22.6911904655,
-15.0656811821,
-11.765240183
],
[
22.1935453915,
-14.2125636677,
-11.5974951008
],
[
22.2121069408,
-16.0800865877,
-10.9038855539
],
[
23.0129701277,
-16.8166530781,
-10.8964100958
],
[
22.0694562859,
-15.4537970658,
-9.5288631798
],
[
21.3053059896,
-14.6792305044,
-9.7140455667
],
[
23.2845586043,
-14.9013718744,
-9.1080559356
],
[
22.9911581011,
-13.9767656327,
-8.9016029656
],
[
21.7004914813,
-16.6413179814,
-8.6045276806
],
[
21.6170916247,
-16.2208284537,
-7.6235586494
],
[
20.8017641447,
-17.204950587,
-8.7731503919
],
[
22.5439909335,
-17.3310747154,
-8.6756034166
],
[
20.8582526894,
-16.6137497262,
-11.4607901488
],
[
19.8460540779,
-15.8759732946,
-11.5622811974
],
[
20.7977345067,
-17.920917234,
-11.7293825071
],
[
21.6757073849,
-18.4453815681,
-11.6384712307
],
[
19.7301424278,
-18.7465202849,
-12.3149795393
],
[
19.3431338543,
-18.1505820098,
-13.1118019942
],
[
20.3928184524,
-19.8729346067,
-13.071857741
],
[
21.2468679237,
-20.3016908181,
-12.6023637333
],
[
19.6643376948,
-20.6948131946,
-13.0233870654
],
[
20.758770808,
-19.4754687499,
-14.4350128979
],
[
21.9862728873,
-19.0616382847,
-14.9754884265
],
[
22.9123442333,
-18.8160919748,
-14.4737128567
],
[
21.9228228412,
-19.0398869457,
-16.3286002467
],
[
22.5972229993,
-18.4703548196,
-16.8924225673
],
[
20.6569969486,
-19.3466933193,
-16.7513671291
],
[
19.8839663303,
-19.5887246277,
-15.5804665555
],
[
18.534961914,
-19.9739221823,
-15.7062320951
],
[
17.9401047885,
-20.1258047702,
-14.7816297513
],
[
17.9586712349,
-19.9495051484,
-16.9821842789
],
[
16.867816163,
-20.2176677819,
-17.0876112681
],
[
20.0518046913,
-19.4169183898,
-18.0053832303
],
[
20.690546201,
-19.1951540433,
-18.8760443473
],
[
18.7096322039,
-19.6879189538,
-18.1682322949
],
[
18.2867731845,
-19.8566490592,
-19.1972697805
],
[
18.7762370627,
-19.034164509,
-11.0150235059
],
[
19.2661677858,
-19.4065495185,
-9.8925475933
],
[
15.2525637613,
-19.8305899891,
-10.7055445496
],
[
15.5914595023,
-21.0455942297,
-10.8956611776
],
[
14.0024495907,
-19.3979941421,
-10.8888100537
],
[
17.4996033343,
-18.8356708252,
-11.2997937512
],
[
17.2355198979,
-18.6522388804,
-12.2551854276
],
[
16.4100466066,
-18.7651818775,
-10.3154327743
],
[
16.977874562,
-19.1460782062,
-9.4453149741
],
[
16.035813025,
-17.2703820543,
-10.0270443475
],
[
15.6430720455,
-16.8222410812,
-10.9360539976
],
[
15.0546540215,
-17.2647330552,
-9.4973186855
],
[
17.0406992526,
-16.3755436335,
-9.3587790557
],
[
17.8898242815,
-16.6786908344,
-8.2827759803
],
[
17.8751129517,
-17.6860638292,
-7.8415841207
],
[
18.5591522547,
-15.7290844166,
-7.497747192
],
[
19.1445494903,
-15.9929959325,
-6.6211930362
],
[
18.5063511465,
-14.355219949,
-7.9627270828
],
[
19.1146917142,
-13.3021877644,
-7.3470808772
],
[
19.9870687228,
-13.6054604343,
-7.0445635147
],
[
17.0461270706,
-15.0394894634,
-9.7449263336
],
[
16.5265794234,
-14.6510512712,
-10.634765493
],
[
17.7199783121,
-14.0165138937,
-9.0792535194
],
[
17.6058029367,
-12.9879745173,
-9.4633299589
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_59128",
"chig_aimd_val_133631"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880456035731314284169100
|
4880456035731314284169100368072970689914383887492389743473277376023702506991195008908387218954363323889232865493015867683847599605322536852970535618190799
| 2025-04-16T21:37:22
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.917908
|
[
[
-0.3894598821448582,
-0.6955653731417578,
1.3801988712734725
],
[
0.015277563290659348,
-0.3567427102617753,
-0.6644936764927071
],
[
0.28518445223424127,
0.7383886714780045,
-0.023623755256756595
],
[
-1.2948921448124238,
0.1717974257702951,
3.4462230694540024
],
[
-0.7711594878874959,
-1.2407101037324308,
-1.0987353992040543
],
[
-0.7274431145830681,
0.9469934914777247,
0.36876729385242885
],
[
0.7672480824432742,
-0.2002345867740704,
-0.28506348401766995
],
[
0.19116717879050613,
-0.4139565650595835,
-0.09060184993257972
],
[
0.46614275437795577,
-0.002527632994140244,
-0.2120543829157818
],
[
-1.1356300902809842,
-0.7330729000067583,
0.5650333367139037
],
[
0.6554220262540614,
-1.2292981600078685,
-0.24493481767273373
],
[
0.3215944677089981,
0.706029745655348,
0.12327698566653222
],
[
-0.8018648594156095,
0.82199752990237,
0.1298613165794326
],
[
-0.4211018069937427,
0.11638797430659427,
-0.3413205456657824
],
[
-0.9425179803955249,
-1.2519530184904257,
-0.46401409472570476
],
[
0.671447518979848,
-0.3746408742469271,
0.8292655332834394
],
[
-0.05580388594640125,
0.18048221445497076,
-0.06359554251898512
],
[
0.3025108505762491,
-1.1897411205280077,
-0.529139782461335
],
[
0.08589916459415556,
1.045533917698311,
0.5001099901236121
],
[
1.161899586831781,
1.8865437872288777,
-0.11253242567446489
],
[
-0.20175883256222535,
-0.12492938891944613,
-0.09742444646264801
],
[
-0.5356833017374759,
-0.22887830124574085,
-1.484410874164405
],
[
1.3558340737833914,
1.2029289935923415,
1.3888670718972276
],
[
0.33055438799662756,
-0.5495238426167428,
0.35366758145968613
],
[
-0.3119715746545482,
-0.20718933267922743,
0.014823228383903498
],
[
0.21316467005176384,
0.7898706736642838,
-0.4265123176265713
],
[
-1.2385514135945634,
0.03511884881359361,
-0.14106995043331388
],
[
0.12141517447132923,
-0.5893905286215909,
1.003413775182627
],
[
0.45881122057393514,
0.2197711945711056,
0.12102650880246597
],
[
0.183760974222096,
-0.16115902555852463,
0.14860762953443932
],
[
-0.16561776354237895,
-0.0030658878153952403,
-0.6635715071105887
],
[
-0.6301336253418186,
0.17919152671420158,
0.3796143917893132
],
[
0.584439972046732,
1.1000705993300819,
-0.6580982823963897
],
[
0.7449495897143694,
-0.09786512941703543,
0.2479591618650856
],
[
-0.5040265194718222,
0.25473087854556553,
-0.42513650722804075
],
[
-2.6578126512824984,
0.07540219828238534,
-0.8815104338882979
],
[
0.6608173774237359,
0.021685754901823954,
0.16434245023471353
],
[
0.2967105776557005,
0.21187197411070605,
0.03509425244176619
],
[
-0.7778135071600046,
-1.5028018608407057,
2.1991301351221817
],
[
-0.0560195878822778,
1.3167006720457124,
-0.9570550810553822
],
[
1.4611252258212786,
-1.3715395197924525,
0.7515999191229333
],
[
0.26774985870026197,
0.5933678808598425,
-0.5943753497737315
],
[
-2.5598875561340813,
0.45774660502825637,
0.0007630263120934746
],
[
2.0412940551794083,
-1.3964621751862802,
-0.36307889782438074
],
[
1.272223982683239,
0.9594260200042396,
1.0704204445349144
],
[
0.281053649547921,
-0.3282283587192646,
-0.028955211370907202
],
[
-0.37162592614616946,
0.20466951751629198,
-1.6004375574564766
],
[
0.41645841254432703,
-0.050752410504193955,
0.6743273897603806
],
[
-0.1009132862932972,
-0.32224353273642153,
-0.1542154444850534
],
[
0.3081402305502875,
0.21935292835652506,
-0.3260407619260235
],
[
-0.2727380595065468,
0.3096841610550925,
0.16681073247479603
],
[
-0.30793254508873374,
-1.3718192610041988,
-1.0262209031390994
],
[
0.4604374519157708,
-0.11632099347989527,
2.2192804875675805
],
[
-0.24118151310245237,
1.5804793935882906,
-0.25114245864776014
],
[
0.6061017700443002,
1.125993017373277,
-0.29483288317447504
],
[
0.19145156770698538,
-1.196805966422158,
0.5868353060031606
],
[
-0.0383241460018689,
0.4553847601246082,
-0.4925752607367317
],
[
-0.8970224967402993,
0.44448970756213313,
-0.17901058460283253
],
[
0.5847974453037956,
0.1709404358211209,
0.24913375222738182
],
[
0.05719435511858319,
0.09022376949287995,
-0.16361770217934052
],
[
0.8361198365205034,
-1.9106340735356062,
1.8039274885999985
],
[
0.17982285536021433,
0.15462039616845222,
-0.21673126913911625
],
[
-0.4338439140167798,
0.8282378218194869,
-1.8603426048626948
],
[
0.1083398177670675,
0.2471562545456348,
0.5448581674844505
],
[
0.16912150432801507,
0.28908869019938405,
0.17159210225704824
],
[
-0.4892558145052228,
0.34471938927943324,
0.6029206528936463
],
[
-0.05149970319288814,
-0.32530336601842635,
0.14711438567838195
],
[
0.20102862590281587,
-0.7969215573962649,
-0.25615632251220455
],
[
-0.10150743874372345,
-0.40995597701880565,
-0.6912184603487708
],
[
-1.0940639253253999,
0.16991814486526444,
0.565682943247909
],
[
2.2302080876688795,
0.9552276187927576,
-0.006615215836037991
],
[
-1.0995104692756021,
-0.30176534295447816,
0.3723174137244049
],
[
-1.8130237542584415,
-0.3695283609447286,
0.26319371211785625
],
[
0.6377939325540629,
0.13269767091143506,
0.010668713695801616
],
[
-0.43099534993586824,
0.08350033125348445,
0.16011304164885679
],
[
0.2548059302693594,
-0.06883108393967703,
0.26871259209552684
],
[
0.09511657262204055,
0.24559444071793465,
-0.8650269871414143
],
[
1.518657549075423,
-0.8359417788160528,
0.26834169274059894
],
[
-0.41993061533356096,
-0.004154288833597881,
0.29930447853822584
],
[
-0.24278555900126234,
-0.36016806320769096,
-0.4154757277608291
],
[
0.7616637563610764,
0.7244969378182099,
0.9574252266549171
],
[
-0.36403199022557725,
-0.07960158726718,
-0.6481912698181821
],
[
-0.5470710980780803,
0.011509333275143575,
-0.3796536224445445
],
[
-0.30037535814496746,
-0.993640275269948,
-0.6711078827863235
],
[
-0.37849095883274275,
0.3151672716658341,
0.3653363843414869
],
[
1.1993017076718775,
0.4484224412907206,
0.06965364604325322
],
[
-0.2593705586407889,
0.31507175425861134,
-0.1589920930918304
],
[
1.189652234535559,
-0.9869385843702633,
-0.7005112194256957
],
[
-0.16332644238789013,
0.4043888675805454,
0.14316755100955664
],
[
0.18790740440741008,
-0.19650501053240227,
0.4200816902276296
],
[
-0.06980402432583968,
-0.01224847343258486,
-0.20701390359466693
],
[
-1.662177084805482,
0.6824393923749364,
0.3358274103804294
],
[
1.0887515090180506,
-0.10906843528153316,
0.09586334557326168
],
[
-0.6036545521381391,
-0.30237726443997825,
-0.8802672436218342
],
[
0.55750572038333,
0.5437518314417191,
-0.19218029134585654
],
[
-0.04752306117181174,
-0.48786667052754035,
0.1186097322738504
],
[
-0.058716497466598426,
0.29985500841571644,
0.5507068549030136
],
[
-0.5356467187501047,
0.5500990967595751,
-0.14364069170519392
],
[
0.37263073650764383,
0.37170230578560126,
0.6572168756705358
],
[
-0.3428987489112851,
-1.4676669083288627,
-0.8163711132482696
],
[
0.2243882402354339,
0.2179361757065822,
0.4936659121365586
],
[
-2.306495608395567,
0.5583259912882029,
-0.10804403000098264
],
[
1.0089875650161562,
-0.49436266239685106,
0.06334910804373264
],
[
0.224771417367736,
-0.2836320290558581,
-0.5113217260755002
],
[
1.3051802610153183,
-0.11550674173361095,
-0.22981556478368698
],
[
-0.42107045131362686,
1.005359084515846,
0.29238991840794964
],
[
0.5131528945289011,
-1.4741591368634865,
0.46703594907623547
],
[
-1.0208753732960971,
0.8949122020524763,
0.1896112181319398
],
[
0.033415908574555266,
-0.08208983450118859,
-0.7583860660014219
],
[
-0.009021918709547345,
-0.13249341680565896,
-0.027952678602443055
],
[
0.6855645275411225,
0.5751804326298656,
1.9837354103515625
],
[
-0.4314844936476264,
-0.1861634674941874,
0.11401252370993391
],
[
0.24723098517507353,
-0.11495430978023725,
-0.6271294856035899
],
[
-0.3900851780265894,
0.435329903317323,
0.20151828663090854
],
[
0.18249870605289067,
-0.07272472579110192,
-0.5658764896732845
],
[
-0.04853703360696053,
0.5425759730288341,
0.6293163259202995
],
[
0.049213024300855064,
-0.07462378121035648,
0.05094359498126255
],
[
0.2773933970332886,
0.2742314557463659,
0.1197240983965975
],
[
-1.643890978974335,
-0.459561547332171,
-0.8858180235073413
],
[
0.17262170763346804,
-0.39554468548109345,
0.31925998657513605
],
[
0.4973261782568841,
0.28896039667769496,
-0.5349253666757076
],
[
0.24167725557532146,
-0.03172004329588326,
0.058924833280278185
],
[
0.2994493410728652,
1.1809931823797852,
0.17580103155378304
],
[
-0.23611921024974597,
0.22537159169788948,
0.6439002655389207
],
[
-0.7924006250685133,
-0.3421873643675887,
-0.20625078204272237
],
[
0.3766009267090939,
-0.25774150003594526,
0.29691099495604717
],
[
1.0587634078564305,
0.09477125469111412,
-0.4975233247486306
],
[
0.15709934799299488,
0.10982988605437584,
-0.9447345246612189
],
[
-0.6868716019785556,
-0.10601107279337936,
0.9181173863271289
],
[
0.2898287664285045,
-0.050967976383140386,
-0.363259126997436
],
[
0.9162126464493339,
0.138338819809929,
-0.6565706569540906
],
[
-0.10077312588616288,
0.15610654873731164,
0.5543857444959341
],
[
-1.280806342268642,
-1.2758947415140156,
0.8861701987075458
],
[
-0.47747434832186536,
-0.048502393512551506,
1.0179166439188656
],
[
1.12380640563221,
0.7234082565227312,
-0.29311968152176693
],
[
-0.5956312151038053,
-0.038044423838092804,
0.07383308091867621
],
[
0.034266498405736555,
-0.3075988545830555,
-0.5614449331429299
],
[
-0.7683899239024902,
-0.03394336591783579,
-0.06510339888933757
],
[
-0.5453899759283563,
0.31784389788301215,
-0.4159354423586019
],
[
0.3057043053693266,
0.10340295668279485,
-0.7068716904291895
],
[
0.9596784001673384,
0.03919681515167035,
1.6220734747047971
],
[
-0.12136878450043488,
-0.10279422165059814,
-0.48504997914307907
],
[
0.9488817711881136,
-0.7293954961555146,
-0.9839929436697097
],
[
-0.9392069887416538,
-0.0905004385391441,
-0.016082552281140996
],
[
1.4444774277450851,
0.9499706728958189,
0.9349624342983359
],
[
0.7350694429375837,
-0.5519307604602018,
-3.627179303532379
],
[
-0.5769890156328663,
-0.10343443753528643,
0.26491413567241523
],
[
1.6999340285136433,
0.4077952596326794,
0.30115504598872367
],
[
-0.5955434502204608,
0.4129570881297699,
0.2523979947200631
],
[
-1.3895388012880707,
0.10925982928627416,
-1.2992215253093953
],
[
-0.11528534173350088,
-0.21962388845400133,
-0.2308167233771569
],
[
-0.9475524568848828,
-0.6776684608803631,
-0.27498367369593046
],
[
-0.05746012056246737,
0.09957196360541387,
0.27020049707764626
],
[
0.5804893060147546,
-0.10356028475337194,
-0.18599076499050654
],
[
0.9928140341869814,
1.020660501307494,
0.7886964914727779
],
[
1.8942156048574101,
-0.12310133889088355,
0.5885603745413138
],
[
-0.2951641273765497,
0.2736467129932269,
-0.3384910159493948
],
[
-1.0389248217029898,
-1.2151144264069236,
0.22568290083856266
],
[
-0.16390871978945531,
0.3236378278294785,
-0.024035681218393463
],
[
0.8315083800748644,
-0.6528445256738931,
0.3999497898230937
],
[
-0.750106256211531,
-0.16903033802141765,
-0.38862237010580025
],
[
-0.4926088205391156,
-0.5152527209965208,
0.5021888366126068
],
[
0.22584896648519215,
0.6482451347568174,
-0.5410023467384608
],
[
0.2173594875237064,
0.06499583500152184,
0.45514379513794667
],
[
-1.1264068481319354,
0.08522261062457032,
-0.33685450958819635
],
[
0.5067067457553712,
0.249780765516299,
0.12743319562398345
]
] |
[] | null | null | null | null | null | null | 3.741842
| 1.078971
| null |
CO_1267282887904988599183025
|
12672828879049885991830256086219587537359927778631243907397169636818141619764589325258516498401411514885253563340262090704039588675685136392495221965935313
|
3495666671648621342388719068694094371578127982048455917723470542385043534061609555261116654907269492971500058066949236822488351075221649103338035228656186
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.6467317493,
-17.898411762,
-12.2524830572
],
[
13.9569024207,
-18.6375958957,
-12.1302075745
],
[
14.185763856,
-17.1521157675,
-11.7441775581
],
[
14.6293412171,
-19.5111473217,
-10.0090334522
],
[
14.8543944933,
-17.5432320705,
-13.6362346584
],
[
15.3919020365,
-18.434571338,
-14.1120068384
],
[
13.5155532747,
-17.3602104722,
-14.4394560942
],
[
13.7666339554,
-17.3208708533,
-15.5076688504
],
[
12.9298393262,
-18.2788144548,
-14.2705438826
],
[
12.5139201569,
-16.2396445603,
-14.2984045558
],
[
12.7725946456,
-14.8818729091,
-14.2650414109
],
[
13.8111304074,
-14.6080100056,
-14.1810943558
],
[
11.7725503383,
-13.9770988089,
-14.5466283833
],
[
12.0738861262,
-12.9317358811,
-14.5217515702
],
[
10.4695679463,
-14.4200057322,
-14.817924144
],
[
9.44183967,
-13.6693857092,
-15.3895671869
],
[
9.7469076635,
-12.7528327379,
-15.4283635003
],
[
11.1674252712,
-16.6694017037,
-14.4269448568
],
[
10.9796210048,
-17.7702386426,
-14.5499099364
],
[
10.1238655399,
-15.8062070715,
-14.6715832877
],
[
9.1066033089,
-16.1115367418,
-14.8496917421
],
[
15.9117374106,
-16.4583877217,
-13.6483082186
],
[
16.4245739643,
-16.1817655037,
-12.596376067
],
[
16.2985397862,
-15.9896595209,
-14.8718370499
],
[
15.8764074473,
-16.3580813851,
-15.7075198127
],
[
17.6093551041,
-15.3885748059,
-15.052142398
],
[
18.3929052711,
-15.8450964926,
-14.3997449094
],
[
18.1472554967,
-15.5861731611,
-16.5382174282
],
[
17.5263333931,
-16.385264146,
-17.0047670456
],
[
18.0081358456,
-14.6749147933,
-17.1382687692
],
[
19.6395687181,
-15.9973092802,
-16.4012366195
],
[
20.0396126274,
-17.0633051912,
-15.5592156356
],
[
19.318110681,
-17.7546079528,
-15.0303469755
],
[
21.3851925286,
-17.2352134415,
-15.2756203536
],
[
21.7782995601,
-17.9761392953,
-14.5564967189
],
[
22.3871184714,
-16.4440318276,
-15.8550112227
],
[
23.623145673,
-16.9290484694,
-15.6317609659
],
[
24.2881907607,
-16.2479695006,
-15.7795154551
],
[
20.6337390119,
-15.2244815073,
-17.058114872
],
[
20.2645405671,
-14.4837598274,
-17.7006125952
],
[
21.9658646422,
-15.393330681,
-16.7336976271
],
[
22.7575333898,
-14.7961944157,
-17.133327167
],
[
17.485949462,
-13.905373312,
-14.6016405197
],
[
16.4354382415,
-13.207941844,
-14.6772995379
],
[
18.6116241475,
-13.5550557613,
-14.0185963823
],
[
19.299604902,
-14.2641160675,
-13.8237023203
],
[
18.9277781934,
-12.2581258738,
-13.4047768807
],
[
18.1111698636,
-11.602485019,
-13.7654316432
],
[
19.1544856844,
-12.3100187715,
-11.8930863612
],
[
18.2234636653,
-12.5454017364,
-11.345216074
],
[
19.873183745,
-13.1372716498,
-11.7139587673
],
[
19.8322197351,
-10.9571123978,
-11.5128664199
],
[
20.3325906762,
-10.7923765535,
-10.4024074601
],
[
19.9224521935,
-10.2233259293,
-12.5077634481
],
[
20.2545099095,
-11.853726111,
-14.0944217182
],
[
21.3330870276,
-12.3731612898,
-13.7814979662
],
[
20.2830239742,
-10.9385959283,
-15.0964701195
],
[
19.2053356496,
-10.036873864,
-15.5185589039
],
[
18.3694502519,
-10.5868702788,
-16.0204299346
],
[
18.7942633492,
-9.5368735545,
-14.6308271595
],
[
21.5622404108,
-10.5355764103,
-15.7502443164
],
[
22.1061576737,
-11.4752751186,
-15.8990581964
],
[
21.0851214229,
-9.9057205054,
-16.986513632
],
[
20.7008310358,
-10.6663030405,
-17.708836758
],
[
21.8704047343,
-9.3781852741,
-17.5266565372
],
[
19.9132002191,
-9.0405527648,
-16.5067361133
],
[
19.2680636678,
-8.6901358517,
-17.3246232028
],
[
20.194398459,
-8.1128418329,
-15.9479129193
],
[
22.5659256992,
-9.6406352504,
-14.92317386
],
[
23.6984474663,
-9.4754329617,
-15.4069704363
],
[
22.0351760358,
-9.1207933935,
-13.7979116667
],
[
21.2304619017,
-9.5401107662,
-13.3843792465
],
[
22.853950728,
-8.2323607317,
-12.8963811588
],
[
23.5969433654,
-7.8297496447,
-13.5654600752
],
[
21.9236341061,
-7.0035710853,
-12.5027536609
],
[
22.5366477848,
-6.17994741,
-12.129771627
],
[
21.5722840904,
-6.6751296516,
-13.4653566413
],
[
20.536637687,
-7.0434801746,
-11.7510551836
],
[
20.12997988,
-8.0281394244,
-11.9945939091
],
[
20.6899895663,
-6.916088342,
-10.662109502
],
[
19.6065491049,
-5.898333475,
-12.2509213199
],
[
19.5005359965,
-5.7614921144,
-13.4875833164
],
[
19.1795581482,
-5.1830946011,
-11.3099462199
],
[
23.6594372687,
-9.155527494,
-11.8978984185
],
[
24.8856386075,
-9.1469906505,
-11.934201076
],
[
22.9834417345,
-10.2121653394,
-11.2287862395
],
[
22.00642288,
-10.1536680769,
-10.94440868
],
[
23.8297017933,
-11.1128379691,
-10.4287202707
],
[
24.6764185761,
-10.5922354462,
-9.9764596288
],
[
23.1418133832,
-11.9598170201,
-9.3432637199
],
[
22.4165871954,
-12.6388651621,
-9.8169833335
],
[
22.484463498,
-11.1504746945,
-8.4001518212
],
[
21.6200130481,
-10.8389224834,
-8.7956697564
],
[
24.1580018099,
-12.7900504509,
-8.4963178627
],
[
24.1333694225,
-13.8543264034,
-8.8033988462
],
[
25.1463642387,
-12.3215532013,
-8.555718558
],
[
23.7710365987,
-12.7998904396,
-7.4898230211
],
[
24.5442196649,
-12.2301240493,
-11.2868233207
],
[
25.5605999732,
-12.8363933958,
-10.9725371277
],
[
23.8597308807,
-12.6219026738,
-12.385459682
],
[
23.0437413837,
-12.1610216961,
-12.7994739518
],
[
24.379481368,
-13.8032690492,
-13.1181858871
],
[
25.4384845572,
-13.7677070541,
-13.0638076873
],
[
24.0148544964,
-13.603581982,
-14.124963783
],
[
23.781318532,
-15.2283817518,
-12.7374665845
],
[
24.4831187093,
-16.2537286026,
-12.7263333427
],
[
22.4298658465,
-15.256833797,
-12.5430870443
],
[
21.9912047781,
-14.3659835983,
-12.6092440846
],
[
21.8545340178,
-16.3811152174,
-11.7541969497
],
[
22.5027340384,
-17.2366335682,
-11.9662311464
],
[
21.8647420497,
-16.0817713375,
-10.2738363343
],
[
21.7438506157,
-14.9879396462,
-10.1849154082
],
[
23.131727618,
-16.3690927519,
-9.6266570076
],
[
23.801272347,
-16.6429546107,
-10.2897973052
],
[
20.8820072474,
-16.8656199896,
-9.4011322803
],
[
21.1094793592,
-17.93934718,
-9.5675433333
],
[
21.0781074601,
-16.5931004246,
-8.3660045032
],
[
19.8219850597,
-16.7137957172,
-9.6310627599
],
[
20.4100711164,
-16.7163822658,
-12.1431792842
],
[
19.7167844556,
-15.8887471156,
-12.7253732321
],
[
19.9138032562,
-18.0115542317,
-11.8234590942
],
[
20.4530721652,
-18.512387838,
-11.1335117082
],
[
18.5166411656,
-18.5191969021,
-11.8401523454
],
[
17.9748229867,
-17.854918846,
-12.5271272568
],
[
18.3639311896,
-19.9331815915,
-12.4230213355
],
[
18.7985134331,
-20.660247173,
-11.7470625871
],
[
17.2493540663,
-20.1376662999,
-12.3523192099
],
[
18.9347342397,
-20.0803678428,
-13.8133050687
],
[
20.2701317131,
-20.0094115232,
-14.1563424823
],
[
21.077486372,
-19.8874500718,
-13.446534444
],
[
20.4233937313,
-20.0723589591,
-15.5170964269
],
[
21.2845248595,
-19.9862238173,
-16.0518717393
],
[
19.207780781,
-20.0775772582,
-16.1356634496
],
[
18.2467405144,
-20.1788537853,
-15.0946128523
],
[
16.9038467674,
-20.4955813812,
-15.3830032705
],
[
16.2626617802,
-20.7094503012,
-14.5465830508
],
[
16.5349944589,
-20.5235264491,
-16.7119302885
],
[
15.5329128945,
-20.7735012831,
-16.9850704687
],
[
18.8253692115,
-20.2749397919,
-17.4583114024
],
[
19.5978716747,
-20.3262087147,
-18.1966015609
],
[
17.4661217201,
-20.4027876506,
-17.7748149381
],
[
17.1409786769,
-20.4790880546,
-18.7917905373
],
[
18.0100318154,
-18.602702964,
-10.3273528708
],
[
18.8761429726,
-18.7634292888,
-9.4771925905
],
[
15.0678509785,
-18.9184624973,
-8.1926779602
],
[
14.1896510708,
-19.4884281409,
-9.018666399
],
[
14.9515711092,
-18.9755103841,
-6.99270496
],
[
16.6313659812,
-18.6802004092,
-10.1086586997
],
[
16.1758418861,
-18.2939514561,
-10.9435812968
],
[
16.271665223,
-18.1279288983,
-8.7633037888
],
[
17.1102744106,
-18.2992599155,
-8.0897394859
],
[
15.9765382294,
-16.5765933889,
-8.9207580357
],
[
15.6730977627,
-16.4310914265,
-9.9727541273
],
[
15.0994230995,
-16.3019003578,
-8.2872014614
],
[
17.1768534774,
-15.7339203475,
-8.6318410598
],
[
17.521624851,
-14.5696895638,
-9.3399926563
],
[
16.9977313528,
-14.3348184235,
-10.249227795
],
[
18.7088669371,
-13.8078537312,
-8.996844065
],
[
19.0731120685,
-12.9930650556,
-9.6015911821
],
[
19.4764625879,
-14.181099448,
-7.8909943946
],
[
20.6825841319,
-13.609716466,
-7.4950859481
],
[
20.9895024098,
-12.8657929226,
-8.0773483646
],
[
17.973756673,
-16.0664288355,
-7.5108999282
],
[
17.6920309732,
-16.9601695789,
-6.9698967961
],
[
19.1057148061,
-15.3356490507,
-7.1516347382
],
[
19.6505521324,
-15.686294495,
-6.290601885
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_83726",
"chig_aimd_test_26998"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880094620765126297368968
|
4880094620765126297368968385913064712813708416563394444472318459805818041725869653853367966329351874664892197847867599460520349597774345260378761633927236
| 2025-04-16T20:10:06
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,760.727952
|
[
[
0.33557660847772003,
-0.8514633193938067,
-0.4441554238482396
],
[
-0.7752284635836302,
0.6608328307698592,
0.5222896534508872
],
[
-0.009380619200120554,
0.23586661783783616,
-1.3381602105321
],
[
0.2642268413687662,
-0.7329477874960955,
0.8170763262496157
],
[
-0.2525224432729069,
2.371170817077841,
1.1152066987882165
],
[
0.4608318210911448,
-0.29553273553277437,
0.8408544353724569
],
[
0.8029829507771032,
-0.7109189351124446,
0.09583948935113412
],
[
-0.8245670738732649,
0.6525104514876718,
-0.31379669129569737
],
[
-0.23515692584235046,
0.5543119009576798,
-0.3668851693575586
],
[
-1.2776774165563825,
0.09727296884006616,
-0.4616013019440032
],
[
0.6702697231162782,
0.06224814352860254,
1.5851181811500523
],
[
-0.2488355725804654,
0.6980492638328639,
-0.5015236869349045
],
[
0.2150803597912951,
0.062406709717243734,
-0.8314710270052689
],
[
0.6921733487014448,
-1.1042270623534234,
-0.1361358757949701
],
[
-1.0949016604978234,
0.7919706634002195,
0.7192591786695569
],
[
0.6074122976066197,
-0.3319717882775578,
-0.16372415040032925
],
[
-0.41126077658436705,
0.2967295276649279,
0.05008025117345165
],
[
-0.8221867660441992,
1.7183946327999484,
0.11761130570353732
],
[
0.3741399153513571,
-0.155806556812086,
-0.05581385347710197
],
[
1.4132876200749953,
-3.256898237554276,
0.6047412143487748
],
[
-0.10227730327712485,
0.8633702246244593,
-0.7589580493356541
],
[
-0.5235911386696308,
-3.7803224425340627,
-0.18902171338624651
],
[
1.2212584988630586,
1.582678645018166,
-0.6254988188058324
],
[
-0.469476687951384,
2.034444342503167,
1.3453960718239975
],
[
-0.29612950299739754,
-0.9893273549403825,
-1.0668155944022275
],
[
1.166011042222638,
-1.6896315392566505,
-0.9177462475120038
],
[
-0.17588220856057094,
0.8020412408986809,
0.2745981999226479
],
[
0.12571482652906926,
0.5767630033028252,
0.058938531492002864
],
[
0.21052205262483903,
-0.29002841092548814,
-0.3185147401826709
],
[
-0.7503163988612429,
-0.14262272191743816,
-0.013452729647924846
],
[
-0.7299124662306213,
0.42962051098381865,
0.10222212674968323
],
[
1.695622974885159,
0.14286791011121072,
1.6711807337904527
],
[
0.40667512197495653,
0.1446442530640498,
0.08940609183309513
],
[
-1.8514327780155977,
-0.9172013177377571,
-1.0309282851627513
],
[
-0.12858263994445454,
0.7630200779649363,
-0.055240857879309664
],
[
1.3022016401149032,
-1.5045296369117684,
-0.5477523977133881
],
[
-0.7390047508632891,
0.2651822902759924,
-0.4546359871365143
],
[
-0.2561993301078161,
0.5530131640889246,
-0.16235540135647197
],
[
0.7573600933450363,
-1.7214206749827883,
0.021574253526450506
],
[
0.09735067367399736,
-0.0930378376997285,
-0.08551108669123043
],
[
-0.3334950000330438,
0.6784641735093491,
0.4881081742996452
],
[
0.3681711495285456,
0.3938761866933461,
0.4004855466391117
],
[
-0.3841860624674458,
-0.14428026268003344,
-0.4937104871080051
],
[
1.8047635829258446,
-0.5977967924434755,
-1.088187857810219
],
[
0.5658738420054243,
-0.33064855027682627,
0.9907616426074795
],
[
0.09585594679740166,
0.5946861065232684,
0.9028232948405983
],
[
-1.392057612350862,
-2.0048731061697467,
0.044886803045800824
],
[
0.23564259193897474,
0.9261038737025086,
-0.8829697424248443
],
[
0.43783391410725553,
1.5096307432009457,
0.3600360090724533
],
[
0.3305267412284268,
0.4069873753507247,
0.07170734104814566
],
[
0.37643808833284687,
0.009238600255320778,
0.3413313812396973
],
[
0.36063415343320937,
-0.6766318512931807,
-1.4369693383051225
],
[
-2.7186154756481096,
-0.7694559870939054,
0.5321975830528037
],
[
0.8312766696805898,
0.30216127950568705,
-0.1959925303359895
],
[
-0.5434779243511365,
0.9780180498427654,
0.6712173841248241
],
[
0.44683836854925246,
-0.16696939118214968,
0.28356630811633204
],
[
-0.5205479505924571,
0.43360426334006325,
-0.2933911967315181
],
[
0.7581653435648238,
-0.8477354982865372,
-1.4053484886747138
],
[
0.2935710639931391,
-0.07298046928151333,
0.263542265482581
],
[
-0.342342534575254,
-0.16773710873719377,
-0.5562903183842745
],
[
2.0600952915959665,
0.15945567986983453,
-0.08864301654050681
],
[
-0.4595080878431876,
0.06378120580582938,
-0.41948718675032365
],
[
0.8192325347090778,
-0.6712193950462513,
-0.6876137544364297
],
[
-0.38953690669413876,
0.19024075626875214,
0.28076009311549016
],
[
-0.17456049439745677,
0.23962018635856203,
0.2840914143958601
],
[
-1.1239916063254916,
0.818495375540539,
2.347855399478404
],
[
0.42923903184200446,
-0.37706911493247475,
0.1984298405764991
],
[
-0.19054247883812891,
0.4058448400011652,
-0.4468010671812903
],
[
1.7096393285295295,
0.2949314292089623,
0.4583990959691802
],
[
-1.034707631029458,
0.2733263615089778,
0.24510923721487277
],
[
-3.887171577036498,
0.5313784278147577,
-0.7069111551023405
],
[
1.6035219653412,
-1.0761503569746198,
0.6070104643480594
],
[
0.8573489925282541,
-0.7869205594118678,
-0.638815056141459
],
[
-0.1894719829119303,
0.3980948195703372,
-0.46028406949616724
],
[
-0.7248062632488419,
1.5627684793137882,
-1.9012400445644528
],
[
0.6463806731726155,
0.41849265412935066,
-0.02105593104545836
],
[
-0.3837187885466354,
-0.7265288392240354,
1.167768797077684
],
[
1.1816736575100966,
0.03266069737252799,
-0.680732530975172
],
[
-0.4380822506583911,
-0.254482411379777,
1.2857367705812583
],
[
-0.3785585709635975,
-0.6968088681757449,
0.21559053790445015
],
[
0.14669221462990692,
-1.595225472250538,
0.6672755509087501
],
[
0.06101993040900671,
-1.2237800501124223,
3.8715000364144236
],
[
-0.5691546780013033,
3.356274556736452,
-4.177870745906348
],
[
1.144098679061419,
-0.28848919615388124,
3.34119388415051
],
[
1.026983586587729,
-0.14762570122747282,
-1.5591072716795065
],
[
-2.745691438767649,
0.7298652925718095,
-0.8747976353008379
],
[
1.4998854941492372,
-0.5543706748303538,
0.6525945509973187
],
[
-1.516060244048506,
-0.2253723073573419,
0.5653117200774874
],
[
0.8967251606463497,
-0.7135007677452682,
-0.6154681304781441
],
[
0.29514084259352863,
0.4198383959463243,
-3.4591667312133216
],
[
-0.20308002698786645,
0.42687345353619366,
0.9842077693989563
],
[
1.157786716448851,
0.250511742257933,
0.5505530724760355
],
[
-0.26969262921116466,
0.08893091844692183,
0.06446085098886697
],
[
-1.2747487693664012,
0.7724968567609898,
2.2590050267341146
],
[
1.2051493637789104,
-0.939001363182022,
-0.8500084925725385
],
[
-0.5420360501496159,
-1.0778309321754846,
0.6280868393078378
],
[
-0.3414432771801681,
0.006993761590438771,
-0.38191249402119926
],
[
0.08431010672676778,
-0.2746625085912393,
-0.9880510212057412
],
[
0.9357279831059138,
-0.26705388668560975,
1.729987290060237
],
[
0.47371259189508474,
0.8292597290948004,
0.5735295178397672
],
[
-0.885852603736701,
-0.06186826169514797,
-1.2764327595962122
],
[
1.2333896640104924,
0.8596920153161893,
-0.1517721722298659
],
[
-0.4666501025069643,
-0.420337180652151,
-1.2316220858450917
],
[
0.2695146585831495,
0.22422298004583074,
0.5506376835597396
],
[
-0.3284240983823537,
-1.4292831503436305,
0.42810819738843536
],
[
0.8360787745389926,
0.8012796186941062,
-0.9529728915101944
],
[
-1.0189660210883709,
-0.29423652932291944,
1.1562160834109403
],
[
-0.10243497421116583,
-0.8556695030616918,
0.4320224872395756
],
[
-1.6765889967627956,
-0.03097318871050406,
0.06386003174886476
],
[
1.0204679617034016,
0.6745113768258458,
0.1604953126420043
],
[
0.43310996579179195,
1.6436842649592625,
-0.48955933302607724
],
[
-0.7511827141524077,
0.20812463155510258,
0.19346086733557907
],
[
-0.9213481724206932,
-0.3953782715287228,
0.688825229832482
],
[
0.2462829704185092,
-0.19062858926920304,
-0.4626435932685875
],
[
0.8180180660605627,
0.36378956942976337,
0.7025589442524944
],
[
0.2829523457768801,
0.4063515187300775,
-0.8446863699637943
],
[
0.6391902331262699,
-0.4917269512196993,
0.3663000102702134
],
[
-0.6861836872553051,
-0.5067001061771813,
0.03297843656371872
],
[
0.9614330257129915,
-2.6028163448505284,
0.35430867082986583
],
[
-0.32552038770652514,
0.8767054255750063,
-0.7558734292021196
],
[
-2.0297218663236873,
1.1163811857472459,
-0.6486969634949203
],
[
0.5076605266046341,
-0.5601188325043887,
0.058766095659905045
],
[
2.4940807157046274,
0.21772010369585573,
0.4180162916056081
],
[
-0.37316556269425977,
0.11827476827530624,
0.10149708209020258
],
[
-0.9398432644176457,
-0.3551400276534051,
-1.0569945861306886
],
[
0.22596474549044865,
-0.44931364955782044,
0.871468667805359
],
[
0.5409495294381875,
0.4397687769893796,
0.42900160433552603
],
[
-0.6719941848405232,
0.6526145513660466,
0.35424218797153106
],
[
0.33314439492981285,
-0.941144882972181,
-0.667076997588346
],
[
0.2228602447182848,
0.23454221791092136,
0.10107489743603451
],
[
-0.3265116712880068,
-0.4280181657966352,
-0.6202232848111003
],
[
0.6793847156505832,
0.12196721185960557,
0.509104574995898
],
[
-0.681107220876173,
-0.4384848539991761,
-0.6478502812187722
],
[
0.7129316824236477,
-0.10572938868867092,
-0.227016892779051
],
[
0.994440744449211,
-0.6596107293275645,
-0.3198564302242656
],
[
-0.3612092334231711,
-0.03379965986710251,
0.504575384012488
],
[
-2.202895605903154,
0.4711012730043652,
-0.5127362473917891
],
[
-0.4165301716904119,
0.32106330417494106,
0.43059714667620336
],
[
0.34838361465642526,
0.650762032859171,
-0.6418876107464301
],
[
-0.1891228825983465,
-0.05009500790809266,
0.38478018770648603
],
[
0.886480514632629,
0.4687230958268252,
1.8879826708990741
],
[
0.12237126012498836,
-0.4038139073206821,
-0.47634052333697224
],
[
1.3614342722670574,
0.5711807724973512,
1.239975374540664
],
[
-2.3215989861620074,
-0.27447356633237907,
-0.5980348784654957
],
[
-1.5197368887020795,
-2.835448195569025,
-2.5231532435241015
],
[
1.3083248414379574,
-0.2138837880713684,
0.5657288162024688
],
[
0.5667291911080212,
0.4041849019154612,
0.44327556545025043
],
[
-0.05259606354150291,
0.7811400991014835,
-2.3202883307061737
],
[
0.12596840127201456,
0.022071693989807552,
1.2218982195005212
],
[
-0.7527941996441567,
1.3771842088922681,
2.86669252941443
],
[
-0.0002233483353494039,
0.4012179438150961,
0.007676908878857715
],
[
1.5241979641439933,
-0.8456800617529391,
-0.14611069914715036
],
[
-0.3409332922678538,
-0.17307344657399715,
-0.2587155941848754
],
[
0.009741423130833447,
0.703081460008073,
-0.6145007602627005
],
[
0.6449311961098397,
-0.759930973394985,
1.0344965305389582
],
[
-1.9018002372051206,
1.7891661116965285,
-2.5595967915898563
],
[
0.1616768092540735,
-0.03847525354960081,
0.31740590885584113
],
[
-0.10493742850981774,
0.2206164074324085,
1.2548794261833374
],
[
0.1769804601005144,
-0.19280181845062333,
-0.06975873097380213
],
[
0.35535626837472495,
-0.1698395692669805,
-0.35377617938017075
],
[
-0.05900489734137769,
-1.0677283268756728,
-0.3832793845273911
],
[
-0.015806457395121962,
0.44090958713706513,
0.006144007148808433
],
[
1.6300773202233216,
-0.48522561775531187,
0.29787334194963055
],
[
-0.25980348090788213,
-0.4652813725110772,
0.4330710752788859
],
[
-0.34862484087239265,
0.7933092812763319,
0.5588308495753902
],
[
-0.006832496032303962,
0.3298938560911334,
-0.11154650545716864
]
] |
[] | null | null | null | null | null | null | 5.389167
| 1.394976
| null |
CO_1183203350445784635492503
|
11832033504457846354925039246875627913235477023439645947029931692467408488884040742499427223553353727369332711414612216066705250737600319329504262723731737
|
2808872705000526834393754597253617610393165759668759030844385924419597974679898425728499922515931293060415712199107021761044565439768414828397194307987335
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
9.848404758,
-13.8591980995,
-17.6586547485
],
[
10.4496649576,
-14.7025993772,
-17.4449345751
],
[
9.6618858065,
-14.043422136,
-18.6261431244
],
[
8.9297630683,
-13.6836078658,
-17.2316683096
],
[
10.6786133101,
-12.6611845969,
-17.448164565
],
[
10.0922505078,
-11.8329992707,
-17.9226093597
],
[
10.8441504818,
-12.6137692469,
-15.8858433085
],
[
11.2643841843,
-13.6183851997,
-15.5745820965
],
[
11.697726627,
-12.0000878401,
-15.5670446653
],
[
9.5450338646,
-12.2377524338,
-15.2053014579
],
[
8.8935284885,
-11.0556281105,
-15.6888102266
],
[
9.5238013237,
-10.5049519116,
-16.3616233416
],
[
7.7449613567,
-10.5044366747,
-15.0918006065
],
[
7.2950572991,
-9.5026627741,
-15.3318610346
],
[
7.1126335051,
-11.295436133,
-14.1352860457
],
[
5.9103208933,
-10.9556594381,
-13.5472606182
],
[
5.8369301463,
-9.9996437159,
-13.6409053388
],
[
8.874147878,
-12.9950775095,
-14.231095469
],
[
9.2266585723,
-13.9258929172,
-13.8152042647
],
[
7.6868995354,
-12.4367079718,
-13.6693504004
],
[
7.2520807761,
-13.0416216362,
-12.8401042622
],
[
11.9793961416,
-12.823780622,
-18.1893627751
],
[
12.1013838569,
-14.0350270485,
-18.5177024067
],
[
12.7393088126,
-11.7692036931,
-18.4077415252
],
[
12.665438772,
-11.0181171925,
-17.6644867678
],
[
14.0999034341,
-11.7672555635,
-18.8691115396
],
[
14.2032843941,
-12.6143986375,
-19.5959528373
],
[
14.413083026,
-10.3993006887,
-19.4919754346
],
[
14.2838260723,
-9.6431301813,
-18.6825616907
],
[
15.4955291908,
-10.3571167389,
-19.7654600973
],
[
13.4480388853,
-10.0064219524,
-20.6245863661
],
[
12.9533428069,
-8.7042896083,
-20.7733429338
],
[
13.2784470819,
-7.9408187157,
-20.0769559217
],
[
12.050531306,
-8.2952343147,
-21.7039429361
],
[
11.7025996631,
-7.286883036,
-21.7284732908
],
[
11.4078005573,
-9.2801432682,
-22.4677138949
],
[
10.4458651528,
-9.1386519362,
-23.4015384503
],
[
10.1696959822,
-8.2218363767,
-23.4235910329
],
[
12.8164097854,
-10.9151856338,
-21.4673529998
],
[
13.0938804047,
-11.9638718914,
-21.3758529065
],
[
11.8527855937,
-10.6131887443,
-22.4068382478
],
[
11.3658665287,
-11.3659782776,
-23.0482630122
],
[
15.0051364249,
-12.1607617408,
-17.6458663689
],
[
14.5427004122,
-11.8601727996,
-16.5199897423
],
[
16.1207682579,
-12.7985436084,
-18.1311968061
],
[
16.0214887475,
-13.3787940137,
-19.0021653173
],
[
17.3051808495,
-13.3528310884,
-17.3440791294
],
[
16.9368240977,
-14.2657995006,
-16.7876880967
],
[
18.4234723768,
-13.8775599029,
-18.2642907336
],
[
18.9034077357,
-13.0460839273,
-18.7673760027
],
[
19.1562642264,
-14.3569712777,
-17.6247775183
],
[
18.0505066094,
-14.8705965848,
-19.3242202851
],
[
16.9662444796,
-15.43881476,
-19.157356621
],
[
18.8461565011,
-15.0433713234,
-20.2578543594
],
[
17.8370837014,
-12.3475331763,
-16.373449609
],
[
18.0819630802,
-11.1961605855,
-16.710585448
],
[
17.9872018155,
-12.8053109415,
-15.0690872023
],
[
17.1901145553,
-13.8948059925,
-14.4438471284
],
[
16.297027555,
-14.1233507339,
-15.0403281517
],
[
17.8503693659,
-14.7683614647,
-14.3109254371
],
[
18.5069260899,
-11.9259930237,
-14.0306806769
],
[
18.1111938846,
-10.9104782551,
-14.0007396116
],
[
18.2016858265,
-12.6865483487,
-12.7352282929
],
[
18.293341386,
-12.0746898215,
-11.8474201501
],
[
18.9787477447,
-13.4751380549,
-12.6865241195
],
[
16.901464912,
-13.3959451554,
-13.0970715841
],
[
16.0434752105,
-12.6838968485,
-13.1271267683
],
[
16.7026449218,
-14.2107363142,
-12.3682596669
],
[
20.079967365,
-11.8120648004,
-14.1810689942
],
[
20.8234243253,
-12.7510459687,
-14.4715792821
],
[
20.6444920011,
-10.582789317,
-13.7678900525
],
[
19.9280608372,
-9.8057852098,
-13.9531351055
],
[
21.9975372388,
-10.1765580745,
-14.0478215304
],
[
22.3266301964,
-10.5592760719,
-15.0181957465
],
[
22.1127408159,
-8.6723826796,
-13.8509191833
],
[
21.6749368544,
-8.4424411636,
-12.8691362767
],
[
23.1355981044,
-8.2903079369,
-14.0854937957
],
[
21.293377823,
-7.7726808195,
-14.8828052405
],
[
21.9056769241,
-7.5301274229,
-15.8160845693
],
[
20.3956432896,
-8.1890380902,
-15.3360761806
],
[
20.7705716484,
-6.4565396279,
-14.2223964892
],
[
20.5572402705,
-6.4782766354,
-13.0221015596
],
[
20.4702589755,
-5.5484959344,
-14.9400532257
],
[
22.9750255316,
-10.8823145084,
-13.1464445607
],
[
24.1429474597,
-11.0841553984,
-13.3854533897
],
[
22.5657417197,
-11.1334692975,
-11.8166097205
],
[
21.5267119609,
-10.9512274423,
-11.7549414277
],
[
23.2984048817,
-11.8944427813,
-10.8097921335
],
[
24.276103416,
-12.0077228949,
-11.2151887175
],
[
23.5115023559,
-11.1929177056,
-9.4172823874
],
[
24.0929410424,
-11.9785150219,
-8.9319704884
],
[
22.2105021139,
-11.0184777413,
-8.8542204505
],
[
21.892675805,
-10.2167784895,
-9.2933164748
],
[
24.4375491329,
-9.930269267,
-9.7772018943
],
[
25.2779990357,
-10.249713788,
-10.3211197037
],
[
24.0605622028,
-9.0590849199,
-10.3816950658
],
[
24.8559604109,
-9.5222854373,
-8.8324319209
],
[
22.6223889334,
-13.2880441476,
-10.4794810606
],
[
22.9918570926,
-14.0019024063,
-9.5733253106
],
[
21.6319657471,
-13.751364103,
-11.3052262084
],
[
21.7172617723,
-13.2770303334,
-12.1784875561
],
[
21.0657058828,
-15.0894377428,
-11.1271283726
],
[
20.4516750368,
-15.2513279806,
-11.9776888164
],
[
20.3778524127,
-15.1568021488,
-10.290784477
],
[
22.0628831003,
-16.2446103668,
-10.9743911356
],
[
21.6794712681,
-17.1436988292,
-10.2062052607
],
[
23.2117102274,
-16.3655459966,
-11.7734718504
],
[
23.5650903457,
-15.5744387374,
-12.3338273252
],
[
23.9597178489,
-17.6592224817,
-11.6059476984
],
[
23.1375418132,
-18.3913394609,
-11.3430683817
],
[
24.5308669056,
-18.1251907498,
-12.9366286981
],
[
25.2798829161,
-18.9369715064,
-12.8049746569
],
[
25.2766509339,
-16.9219379975,
-13.3557932269
],
[
25.7746974379,
-17.123646199,
-14.1472667943
],
[
23.4091552381,
-18.4986108054,
-13.9557233361
],
[
22.905990524,
-19.4021948536,
-13.5355102411
],
[
22.6628587842,
-17.6839796071,
-14.1208546146
],
[
23.9676930899,
-18.6472460904,
-14.8955553948
],
[
24.9841922997,
-17.6758905694,
-10.4734487283
],
[
25.6815524839,
-18.699602863,
-10.3322702137
],
[
25.0473079965,
-16.7027057394,
-9.5665171129
],
[
24.371954479,
-15.9206591495,
-9.6408126879
],
[
26.0976432158,
-16.5889366799,
-8.6178123329
],
[
27.0632771963,
-16.5899291036,
-9.1714437073
],
[
25.8711522672,
-15.1741454952,
-7.9967990886
],
[
25.737707439,
-14.5003224639,
-8.8983223185
],
[
24.8401024384,
-15.2744607514,
-7.5919713616
],
[
26.858409763,
-14.5934048354,
-7.0480955473
],
[
28.2039105695,
-14.5394909866,
-7.1078842004
],
[
28.8191236297,
-15.1226311188,
-7.7840945315
],
[
28.7424775893,
-13.7690218634,
-6.088617926
],
[
29.6663186856,
-13.9909843893,
-5.794641545
],
[
27.7123560546,
-13.3812912859,
-5.2579805433
],
[
26.4979234425,
-13.796547209,
-5.8966864723
],
[
25.2697758378,
-13.3985529187,
-5.3857581938
],
[
24.3854036477,
-13.6163651034,
-5.9734270699
],
[
25.3367061394,
-12.7678895762,
-4.1638161159
],
[
24.3870091885,
-12.5271402053,
-3.7276361309
],
[
27.7365967539,
-12.6731440444,
-4.072795174
],
[
28.6897786609,
-12.2782712763,
-3.727065276
],
[
26.4931537113,
-12.3282914509,
-3.5767916019
],
[
26.4120004927,
-11.7264456059,
-2.6524543037
],
[
26.397398024,
-17.7182395888,
-7.5679123096
],
[
27.5367462224,
-17.6560592892,
-7.0479012088
],
[
25.550938149,
-20.91298607,
-6.6587560079
],
[
26.7010849295,
-21.3377010651,
-6.5489719551
],
[
24.5504062239,
-21.5152010033,
-7.1899677303
],
[
25.3359799157,
-18.5220992248,
-7.243464609
],
[
24.8077452372,
-18.7206272275,
-8.1250072896
],
[
25.2666347555,
-19.5295880633,
-6.2297107446
],
[
26.0288658229,
-19.2962502779,
-5.4805251182
],
[
23.8069839545,
-19.4922590307,
-5.546488057
],
[
23.1895986921,
-19.9880006676,
-6.2822488017
],
[
23.8427752403,
-20.1757345142,
-4.6537464317
],
[
23.3343790281,
-18.1209314104,
-5.2473703994
],
[
22.4979922619,
-17.4642325247,
-6.0723877892
],
[
22.1308151265,
-17.9345160838,
-6.9947078568
],
[
22.1335322724,
-16.1021250612,
-5.9185588703
],
[
21.4732048628,
-15.5982065473,
-6.6281171824
],
[
22.5472169827,
-15.4262830202,
-4.7495273966
],
[
22.2629007949,
-14.0971237398,
-4.4049631934
],
[
21.5727720519,
-13.8454898171,
-5.0347406169
],
[
23.7785242468,
-17.3908720743,
-4.1579704477
],
[
24.6379797142,
-17.7585465103,
-3.605304547
],
[
23.4175990325,
-16.104118113,
-3.8989657365
],
[
23.8133605663,
-15.6293834698,
-3.0077245924
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_73076",
"chig_aimd_train_dir71_file7196_ix8_1431408"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4880909254876662055354193
|
4880909254876662055354193997383321992162232077357626015658921203728124040266076679436083184808523025819072107218404988431620574211408834565092174218136652
| 2025-04-16T15:42:40
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,760.751241
|
[
[
-1.1690295169190243,
-0.38732474346159484,
0.7031795597758294
],
[
0.9773706583155826,
-0.43343054040940643,
-0.06439359532716916
],
[
0.08716900841323008,
0.025695763524443433,
0.19727457301941875
],
[
0.39421323780519835,
0.6165765182593815,
-0.004549746464412805
],
[
-1.106300831197786,
-0.5369824277290512,
-2.2766756491093303
],
[
-0.6772729297788059,
1.0339171239386185,
-0.024977978862754074
],
[
1.3718281455217358,
1.2544395269168673,
-0.7445255165900113
],
[
-0.01732969908313259,
0.007374408063840632,
-0.1377973132280441
],
[
-0.37671013416462545,
0.13600109507885283,
0.48697040094263994
],
[
0.7127208159510676,
-1.1663850926560675,
1.843018843303993
],
[
-0.3122156172489692,
-0.008730857561214906,
-0.7345712487188338
],
[
-0.12175464195426042,
0.33824694070131067,
-0.33420115454834637
],
[
0.760953623541137,
-0.06558667854740753,
0.6322327252654313
],
[
-0.5423482382180577,
0.4798423157873691,
-0.4735766900698633
],
[
-0.5837849967062642,
-0.2548192992233131,
0.46449334165636597
],
[
0.3561158034659915,
-1.2089614177316184,
0.42837741323606743
],
[
0.2560562063807437,
0.34425493173707633,
-0.04699421604784396
],
[
-0.43361493836680054,
-1.0349181845710986,
-0.302088837353813
],
[
-0.0908571199448743,
0.45421969918969773,
-0.4549551957425504
],
[
1.8080928987270646,
0.5892330127924502,
0.5489000488035203
],
[
-1.374275094035175,
-0.059312100283899785,
-0.5437519674986493
],
[
-1.4926824878848255,
-2.4322172323288656,
0.779164568802946
],
[
0.11989622674003324,
1.3625064906739912,
-0.46222011063130614
],
[
0.006533598004796504,
0.8980240635045598,
-0.64885601948851
],
[
0.7405902385968306,
-0.9708878041034442,
0.9053484515986103
],
[
0.2879715076981834,
1.2923872061142276,
2.8792546657725793
],
[
-0.7008173203070839,
-1.0474470332407244,
-0.18560671165157444
],
[
-1.2271697534215076,
1.0209350369810941,
-2.3172338471826612
],
[
0.4020048780509506,
-0.6935573197946441,
0.24889741589748296
],
[
0.3466935154704518,
-0.19783692080185974,
1.1641047295267308
],
[
1.0094425203425135,
0.34327125645912704,
-1.0954457793727665
],
[
1.378535267814071,
-0.9899715219183217,
0.1389740015882028
],
[
0.7219307326843801,
-0.215745588382017,
0.2139941411262516
],
[
-0.7762063047404159,
1.9793269181920021,
0.07118461304375617
],
[
0.5790520550277195,
0.25797340635219934,
0.307304604260281
],
[
-1.4934219300886515,
-0.8086268235353383,
0.3944683391068996
],
[
-0.5241220872337382,
-1.9370985178981592,
-1.1768798385187382
],
[
0.5698321489945976,
0.8171666544455236,
0.47331654649833177
],
[
-2.3741625593085973,
-2.0268592366773395,
-0.7334004652294425
],
[
0.4062072303556833,
0.12989570632909017,
-0.05928984137013185
],
[
2.272799155873378,
1.201781214608695,
0.432316087210224
],
[
-0.40467654091131783,
0.2932432484257036,
0.1151739301557013
],
[
0.11612840761644644,
-2.833776714413369,
0.05719246936953169
],
[
0.029969036864571467,
2.011150631426361,
0.5477766131258112
],
[
1.3385452271540974,
-0.3592697609322546,
-0.8084465481029269
],
[
0.390911166043666,
0.11064812971098996,
-0.16032713539181928
],
[
0.5514455623994171,
1.3341031370962126,
-0.5017241178409442
],
[
-0.7521461795339566,
-1.1491181049331667,
0.35146305918433784
],
[
-0.17924868695168436,
0.5695356101942584,
1.3521118827118903
],
[
0.23583604856677637,
0.27379518647879164,
-0.2830897877665506
],
[
-0.053278503333885216,
0.05212841954584254,
-0.38425118747761794
],
[
0.2809174565608691,
-0.6932694968012486,
-0.490319352480015
],
[
-0.36053146310463063,
-0.05413206464842036,
0.12852545521672432
],
[
-0.5877025927408063,
0.32092803365387534,
0.14421434581852802
],
[
-1.6785803640879993,
-1.4194973753747158,
0.05603483170072865
],
[
0.6682852538774317,
1.5896173008307668,
0.3858734024188764
],
[
-0.3087601059239226,
-0.5541029256764285,
0.3946367367693114
],
[
0.6958350352561207,
0.43688294419416895,
-0.27946278484450127
],
[
-0.5100582306727852,
0.40971053031686583,
0.1021004728061841
],
[
0.2228435886288993,
-0.3189322199881953,
-0.26170023696501765
],
[
-0.07743662762597253,
0.6468420340592429,
-0.6957651183208697
],
[
-0.764650997828584,
-0.19905021936077563,
-0.6908099439738027
],
[
1.0262065572963872,
-1.0712162877785534,
0.42489928108581887
],
[
-0.5161720549522154,
0.3179061711399289,
-0.4636247623778839
],
[
-0.0033038922032573685,
-0.12712923899981404,
-0.1221107736899929
],
[
0.45955708738600165,
0.1292533897254008,
0.4362054351049343
],
[
0.34169769003380296,
-0.44132551861472485,
0.3124037186760012
],
[
-0.769451170678579,
0.7706480335603363,
-0.08809771669141012
],
[
1.757130617687019,
-1.39664843168134,
-1.7373386364744223
],
[
-0.963562803753208,
0.22146060530901268,
-0.07894671260884038
],
[
-0.7101450296882186,
1.8509333456787838,
4.305278175068905
],
[
0.8577069474268504,
-0.18283445646049093,
-1.6355342616441237
],
[
-0.3801398518168595,
1.2653076075535152,
-0.9847322906336848
],
[
-0.45012815436999476,
-0.4637579920449979,
0.27746879706282346
],
[
0.10703189433439049,
-2.468408846498252,
1.337535268398387
],
[
0.014706322827265614,
0.2660070156847575,
-0.3943445953289538
],
[
0.45844962751302754,
1.417875122337517,
-0.11147589735271261
],
[
1.3837850054148517,
-2.7326004572855327,
0.10123410853452448
],
[
-0.4154446850116525,
0.3331300844619026,
-0.8757636231778714
],
[
0.6809887751550863,
0.42798633391726393,
-0.003668304363757092
],
[
-4.776446989454522,
1.9703766171293324,
1.129143203341437
],
[
3.5866953408412607,
0.018059418658732243,
-1.1056245275729522
],
[
0.29900744993293826,
0.20875690715734896,
0.27794003296143904
],
[
0.4385070013462613,
0.8545573111286879,
1.1798918450686666
],
[
-0.7359128353571616,
-0.9161658455865105,
-0.3416603478487617
],
[
-0.8226094296187613,
-1.467040918556788,
-2.3405234003596824
],
[
-0.767441435667809,
0.9084205436100191,
0.6016141009148248
],
[
1.425882755680976,
0.5774045280551813,
1.0479805043003163
],
[
-0.857570626546284,
-0.07736884678452442,
-0.3696575061828002
],
[
0.7950415417838116,
-0.12597791165143005,
1.6489947084411252
],
[
0.17882443423217845,
-0.3779444453558294,
-0.9707919030156785
],
[
0.664731838706608,
0.7177971762057942,
-0.15193994130926053
],
[
0.15494896277014206,
-0.4379480658716278,
-0.32779094657347735
],
[
-1.0862034293884517,
-3.0278758492983973,
0.06346436731151606
],
[
-0.6246513800531526,
1.4750735754908355,
-0.3650616554670463
],
[
0.9259713542525699,
1.0040240857540745,
-0.6230778952619866
],
[
-0.5068411373486683,
0.38933998605689624,
-0.17789907567561802
],
[
-0.9205893992482352,
-2.4068269302182386,
0.5741818074164345
],
[
0.997444636563827,
2.59963673521066,
0.4099041420495678
],
[
0.4367263399464602,
-0.6795345769168353,
-0.506857039682661
],
[
0.43300396111639544,
0.37937641733397565,
0.23391368659539197
],
[
-1.875583323936677,
-0.6459643389664427,
1.5304572496085553
],
[
0.45352558571271095,
0.2409911776206277,
-1.2500696694831843
],
[
1.1911007564786853,
0.647285163317234,
0.5734382290819328
],
[
0.8953611708739081,
-1.295451643562748,
-2.1934285279662187
],
[
-0.5390566074653429,
0.6438891224763436,
-0.27974076820071037
],
[
-1.1962041838990902,
1.2123388405421909,
2.332054966684148
],
[
0.020449503538796515,
-0.6160163827626244,
-0.07368702652532903
],
[
0.6933788892942051,
0.1356390122129968,
0.2543917430415438
],
[
-0.6355852088407125,
0.26012784062929256,
-0.40757944885125874
],
[
-0.4309509273481834,
1.6131611171987996,
0.5038663505325441
],
[
0.11617490099060766,
-0.2264932450298139,
-0.18215445480829642
],
[
1.00984564614191,
-0.63362528427206,
-1.7774172556381824
],
[
-0.6585763211415113,
-0.1162888486695847,
0.8725444209713377
],
[
-0.40108299166724687,
-1.5125508732271014,
-0.31830342472222145
],
[
-0.013924275756341108,
0.09540921203076241,
-0.0817136234837087
],
[
0.32869696055571307,
0.415695225685056,
0.24086066092870043
],
[
0.3018841233756131,
0.05997188115513961,
0.2166335802632888
],
[
-0.08067916359602216,
-0.3175016602809837,
0.3861807142069426
],
[
0.20261525651457024,
0.21168590809534862,
-0.10135080728462859
],
[
-0.058701580184779875,
0.6539392995987026,
-0.20791699779518225
],
[
-0.2155614543750673,
-0.4366525045716217,
-0.07440207100044574
],
[
-1.3400802241608705,
-0.22233936708814497,
0.6687781173856594
],
[
0.7652909198303033,
-0.4796763671496994,
0.10262124159077984
],
[
-0.18690606621879238,
0.8477625600099383,
0.9029546877391555
],
[
-0.5534587641407667,
0.15253275223835577,
-0.7070272062214573
],
[
-0.86532686205768,
-1.0056528287068403,
0.5506351256894534
],
[
-0.693864277834692,
0.1497038973643416,
2.27059942280197
],
[
1.579231542011401,
-0.5198015613217789,
-1.8677503468744152
],
[
0.3210524740433034,
-0.25616025999976233,
-0.03635181032005071
],
[
-1.3074184464963172,
0.9101477591265298,
1.8772888356516948
],
[
0.003254528027870564,
0.23908612481189337,
-0.8289075593368731
],
[
-0.033144608334753724,
-1.0690626861698724,
-0.7004733275706568
],
[
1.1626368766149726,
-0.20272585447192767,
0.02834435112946199
],
[
-0.6815510821204481,
0.16972476170820508,
-0.5288766320316477
],
[
0.06345706377550711,
0.019955268576713137,
-0.36222478411870934
],
[
-1.4576978537905199,
0.48512924046829076,
-0.3601358013884205
],
[
0.24741783759948704,
-0.204424277620886,
0.08663918640050403
],
[
1.7173813760242522,
0.0983207078841326,
0.40854784221481666
],
[
-0.6489540022473065,
0.05434142361021465,
-0.436896490022132
],
[
0.17174865480312365,
0.27591231394564547,
0.9931383122742339
],
[
0.16821290798524566,
-0.22430314751019712,
-0.6396177702600689
],
[
1.1341930433793443,
1.3850023094897903,
-0.5689291772453193
],
[
-0.18841906009882622,
-0.8590945376343909,
0.4457545444861791
],
[
-0.43491330516070587,
1.4308933623425135,
-1.914260102290036
],
[
-0.9919047085790665,
-1.0580685379029122,
0.3807627231640959
],
[
0.10527983754357816,
-0.21267577668475707,
-0.42451191884234624
],
[
-0.1388052719468815,
0.22945287238278397,
-1.2137071433193174
],
[
-0.28837082390353663,
-0.4026465660716228,
0.863425961706453
],
[
2.093734284555427,
-0.8452655262193826,
2.573926590468703
],
[
0.25982136150963875,
0.21623939340420117,
0.10154063663467318
],
[
0.5639026954611754,
-0.5767474792070982,
-0.7225507305092523
],
[
-0.0017641658575931747,
0.5481716897972219,
0.18210873695863689
],
[
-0.4477321210809456,
-0.3246137043241932,
0.12821537603069946
],
[
-0.8677383214814666,
1.7467978856955986,
-1.3200842691197736
],
[
0.011001661330641364,
0.4704283708027844,
-1.237792294837503
],
[
0.0017804899680691929,
0.040576146703552515,
0.16726280611537325
],
[
0.10295768588872373,
0.11202299859556411,
0.5570898242804723
],
[
-0.02774145566070611,
-0.44338868590309233,
-0.12351607034641952
],
[
0.6912084900969314,
0.12392470917262466,
1.2603001710184496
],
[
0.16261593132968505,
0.3321425152346133,
-0.0924207351663293
],
[
-0.12299201442639204,
-0.24757734530208467,
-0.11634326327821765
],
[
0.11184181974513668,
-2.424133050635381,
1.5902503437940991
],
[
-0.1446912770602385,
0.057777176747868884,
0.2947863843580366
],
[
-0.11584594526609768,
0.5862348051363748,
-1.9158680856764034
],
[
-0.29498048589568704,
-0.20791956110774576,
-0.21953416162972458
]
] |
[] | null | null | null | null | null | null | 5.288837
| 1.344122
| null |
CO_1128861604242726018515059
|
11288616042427260185150598680233712413323968066319743034179036563453431881062870186235226385213112038651947630122978982757235301008011871494892452718895536
|
12415213010201087903078731207146706354176714989007520159481624319680473335113802197787311906388920479522983391618302122678988231269974102873056800889217019
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.727525034,
-12.709580523,
-19.3996413653
],
[
11.3469492345,
-12.2295519962,
-20.0490457913
],
[
9.8315827683,
-12.7941746508,
-19.9052009955
],
[
11.0418512395,
-13.6784845311,
-19.1600894206
],
[
10.5035350568,
-11.8574049061,
-18.1063789191
],
[
10.905608496,
-10.9242371538,
-18.4614851971
],
[
8.9461094991,
-11.8726114911,
-17.7631363758
],
[
8.6474643646,
-12.8881289286,
-17.490153713
],
[
8.9415071369,
-11.260281605,
-16.8669213421
],
[
8.0329121969,
-11.2009339227,
-18.8566892994
],
[
8.2315144046,
-9.9257716985,
-19.3351471603
],
[
9.104380727,
-9.3833177351,
-18.9781218066
],
[
7.3143329519,
-9.3845099659,
-20.2624031559
],
[
7.6078601687,
-8.4051919915,
-20.5963247037
],
[
6.1631278207,
-10.0768504315,
-20.6697525962
],
[
5.1577009787,
-9.5542364567,
-21.4611286104
],
[
5.4037702773,
-8.6916966048,
-21.8054283633
],
[
6.8732666643,
-11.8654755365,
-19.2125065677
],
[
6.7073545577,
-12.8554773134,
-18.7501320903
],
[
5.9450543029,
-11.3663852191,
-20.1292665665
],
[
5.2133583479,
-12.0696021755,
-20.4171843565
],
[
11.4986564594,
-12.3577876286,
-17.101509952
],
[
11.5206481999,
-13.5735124018,
-16.8470098678
],
[
12.1578843397,
-11.3654111432,
-16.5236389934
],
[
11.9329311208,
-10.4109143976,
-16.872089813
],
[
13.1691656271,
-11.6730149386,
-15.5472876876
],
[
13.820452172,
-10.7479332013,
-15.4237180322
],
[
12.5140597685,
-11.9777645908,
-14.0692283715
],
[
11.9786220174,
-12.9095896899,
-14.2042272659
],
[
13.395307673,
-12.0399724036,
-13.4745905443
],
[
11.4200323657,
-10.9288394493,
-13.6822712144
],
[
10.0783519719,
-11.1392213711,
-14.1713703998
],
[
9.7416302574,
-12.0878189839,
-14.6015183609
],
[
9.087816211,
-10.2040361334,
-14.1562945587
],
[
8.0764398035,
-10.433383263,
-14.5385538384
],
[
9.4253674767,
-8.9074201603,
-13.6695997443
],
[
8.4505358436,
-7.9212195477,
-13.5627533086
],
[
8.8303260465,
-7.1549524455,
-13.1548423328
],
[
11.7439019424,
-9.6402664731,
-13.1661772711
],
[
12.7032247184,
-9.3978518473,
-12.7466780306
],
[
10.6683572516,
-8.7317075279,
-13.1320019317
],
[
10.9612470396,
-7.7628206504,
-12.7368798181
],
[
14.0396713699,
-12.8338123528,
-16.0660395768
],
[
13.9836844587,
-14.0154013205,
-15.6868475475
],
[
14.7937170076,
-12.4643691837,
-17.1189738786
],
[
14.8985361952,
-11.4660476877,
-17.2403279215
],
[
15.9938989373,
-13.2715263216,
-17.5534535627
],
[
15.8042206085,
-14.2968216573,
-17.3921072727
],
[
16.2706528259,
-13.1334391456,
-19.0836420402
],
[
16.274677231,
-12.0702057099,
-19.3109580857
],
[
17.2715737766,
-13.5619944448,
-19.2090476514
],
[
15.2092484903,
-13.8995941087,
-19.899992225
],
[
15.2422679148,
-15.1366646486,
-19.7090605709
],
[
14.4983440505,
-13.2278233274,
-20.6871599103
],
[
17.2164369398,
-12.807909236,
-16.6547626187
],
[
17.3402301747,
-11.6350503529,
-16.4026833694
],
[
17.9306644168,
-13.819066861,
-16.0596503507
],
[
17.7819554791,
-15.2607774772,
-16.4851031415
],
[
16.8707123695,
-15.7502385359,
-16.1538788106
],
[
17.7825272599,
-15.2660261372,
-17.572168849
],
[
19.0370276699,
-13.6329139704,
-15.0757761027
],
[
18.7945430484,
-13.6625641133,
-13.9886516326
],
[
19.9271248595,
-14.7926600066,
-15.4482175536
],
[
20.6553165831,
-15.0743946463,
-14.6474592488
],
[
20.4967613766,
-14.4774540663,
-16.3249281022
],
[
18.9559292648,
-15.9438297009,
-15.7661948841
],
[
18.4945977542,
-16.2438993583,
-14.8248817536
],
[
19.4823496854,
-16.8320702454,
-16.1977324423
],
[
19.8554241039,
-12.336952812,
-15.2859277296
],
[
20.6324037926,
-12.1988196564,
-16.2346207948
],
[
19.9704108876,
-11.6174357643,
-14.1848488358
],
[
19.2686165609,
-11.7202763261,
-13.3974355255
],
[
20.693256312,
-10.3561619666,
-13.9752947217
],
[
21.1577171722,
-10.0189743633,
-14.9276642924
],
[
19.6278910904,
-9.1972788716,
-13.5328218582
],
[
19.3897465557,
-9.4615328572,
-12.4715980502
],
[
20.2040432411,
-8.3146866521,
-13.4958126496
],
[
18.3055929068,
-9.0072108595,
-14.3222968259
],
[
18.6696831384,
-8.9301841778,
-15.3350483141
],
[
17.615959709,
-9.8820378889,
-14.2546455794
],
[
17.6346670485,
-7.7924414733,
-13.8228467743
],
[
16.3809806186,
-7.9312692631,
-13.3939335823
],
[
18.2796845687,
-6.7299789164,
-13.9215074629
],
[
21.9408641039,
-10.3591222211,
-13.0093926264
],
[
22.7039826396,
-9.3984746828,
-12.9867791274
],
[
22.0770344495,
-11.4014508289,
-12.0054213405
],
[
21.8222341282,
-12.3123397816,
-12.4678021744
],
[
23.359181755,
-11.736468206,
-11.429380049
],
[
24.1773204245,
-11.0206813075,
-11.6934723819
],
[
23.3290949042,
-11.5720048055,
-9.8359420408
],
[
22.8518806186,
-12.3870923105,
-9.251920418
],
[
22.6473726606,
-10.4039134975,
-9.4170486937
],
[
21.783207951,
-10.2941816583,
-9.8456225065
],
[
24.7922372615,
-11.386563461,
-9.2137967719
],
[
25.3342695939,
-12.4012346082,
-9.1915532003
],
[
25.3116753199,
-10.6781364318,
-9.7989632777
],
[
24.7870583881,
-11.1027282244,
-8.1576454948
],
[
23.8644193853,
-13.1631782725,
-11.9054221547
],
[
23.1530164687,
-14.1102296274,
-12.3175518859
],
[
25.2025486342,
-13.363431218,
-11.6126794031
],
[
25.6788871153,
-12.4959654758,
-11.4623729866
],
[
26.1058780109,
-14.4390588161,
-12.1944720823
],
[
26.994374745,
-13.9220909893,
-12.4841375913
],
[
25.4811404955,
-14.9919586746,
-12.9606326851
],
[
26.7444583243,
-15.5022674879,
-11.1860507303
],
[
27.5382928891,
-16.3327132346,
-11.632359
],
[
26.39348769,
-15.4745623721,
-9.9138982818
],
[
26.0139189181,
-14.5697611916,
-9.5989060434
],
[
26.9129906099,
-16.2923629715,
-8.7965561451
],
[
28.0268763447,
-16.3532838307,
-8.7380183789
],
[
26.4034592483,
-15.5986142925,
-7.511974347
],
[
25.2992604655,
-15.6333276051,
-7.465765718
],
[
26.7932428904,
-14.2026810122,
-7.6702419391
],
[
26.4091501653,
-13.5957552893,
-7.0449134727
],
[
26.9727393217,
-16.0907370781,
-6.2055653822
],
[
26.6482213988,
-15.467599184,
-5.36911597
],
[
26.5922372867,
-17.1233046412,
-6.0616528614
],
[
28.0549910357,
-16.1270997931,
-6.287095895
],
[
26.4252061737,
-17.7533858629,
-8.7852630304
],
[
27.0414414359,
-18.6134714373,
-8.1609147483
],
[
25.2356010015,
-17.9192199653,
-9.3866643499
],
[
24.8932850874,
-17.0605784826,
-9.8110212518
],
[
24.4900877492,
-19.1628719708,
-9.5232261949
],
[
23.6869350627,
-18.9248947925,
-10.2663144281
],
[
25.437819314,
-20.3151717443,
-9.9428045661
],
[
26.067973606,
-20.5865970985,
-9.0633744547
],
[
24.8482725208,
-21.1434642739,
-10.2593212642
],
[
26.2466715877,
-20.0660984645,
-11.1809916609
],
[
25.7026374268,
-19.9591689846,
-12.405109732
],
[
24.6819685007,
-19.740068549,
-12.7153416893
],
[
26.7639725848,
-20.2813550649,
-13.3336042209
],
[
26.7263578093,
-20.1310067301,
-14.3122724134
],
[
27.9314227542,
-20.3860161358,
-12.6089578011
],
[
27.6446350123,
-20.3118494576,
-11.233357236
],
[
28.6855239071,
-20.5534481904,
-10.2663284122
],
[
28.4613407184,
-20.4489152679,
-9.1978160136
],
[
29.9590582894,
-20.8843007206,
-10.728290809
],
[
30.7700146781,
-20.9746262095,
-10.0235633027
],
[
29.1756115724,
-20.8042538249,
-13.0688307702
],
[
29.5243586389,
-20.8987041997,
-14.0879242875
],
[
30.1691103624,
-21.0128136587,
-12.1235952013
],
[
31.1952665812,
-21.2198422182,
-12.3833220827
],
[
23.6359041154,
-19.4737317938,
-8.1411429234
],
[
23.986771821,
-20.3749713136,
-7.4174465638
],
[
20.3742657641,
-19.3070134184,
-7.2613495427
],
[
20.2379050736,
-19.1700314392,
-8.5153777499
],
[
19.6624981192,
-19.734418478,
-6.3302905167
],
[
22.7324418423,
-18.4701978308,
-7.8546911242
],
[
22.4899068717,
-17.9574171473,
-8.7210786716
],
[
21.6372444887,
-18.5484320416,
-6.8622115807
],
[
22.0584681735,
-19.1595951841,
-6.0496343182
],
[
21.2934920808,
-17.1478913632,
-6.3050470165
],
[
20.8385689552,
-16.6655517345,
-7.1778115289
],
[
20.5217529652,
-17.2592055415,
-5.5544448461
],
[
22.39816833,
-16.2953442888,
-5.676923277
],
[
22.9396453118,
-16.5898221347,
-4.4111247694
],
[
22.721110672,
-17.5573634866,
-3.9714358768
],
[
23.7861978401,
-15.653737248,
-3.8162764763
],
[
24.2381255101,
-15.7733604034,
-2.8303895542
],
[
24.0035960031,
-14.4339914325,
-4.4323193635
],
[
24.8745294663,
-13.4678295925,
-3.9522183993
],
[
25.0998309832,
-13.6142862567,
-3.0213349076
],
[
22.628990084,
-14.9803768969,
-6.3033243295
],
[
22.2312235885,
-14.779052505,
-7.2977324104
],
[
23.3955909612,
-14.0710380613,
-5.594723204
],
[
23.6529755548,
-13.0658720657,
-5.94075788
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_83760",
"chig_aimd_val_75844"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884267400161270441373351
|
4884267400161270441373351059485407529558954994368107255817992053995270723921817228401625406698823278253333005271085563185389122472089457368016626056154443
| 2025-04-16T21:57:13
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.122158
|
[
[
0.7475277379255253,
0.601035845356114,
1.8042045875861619
],
[
0.6570030241089089,
0.12252352959890352,
-0.24277686496342754
],
[
1.0513797479213416,
2.275896217052603,
0.731409979553146
],
[
-0.14572375323788386,
0.6631285030249733,
-0.4438164434491182
],
[
-0.2819571355923951,
-2.0124076314712322,
-1.9341307951578466
],
[
-0.5709332441243805,
0.7538752182133309,
0.15229036953848232
],
[
-0.5300228354760433,
-1.2882169088222317,
-0.061171729125943645
],
[
-0.08253108889468251,
-0.019180252927937326,
-0.42677097545642595
],
[
-0.27216826396775096,
0.9090968934942092,
-0.0221304896315904
],
[
1.432711267966366,
-0.211516332179922,
1.2256406803334718
],
[
-1.5748206987880882,
0.43111400518462745,
-0.12055667701136925
],
[
-0.4147369386302675,
-0.29015292750679705,
-0.4057916036455471
],
[
-0.6882013407794083,
1.3263180439099378,
-1.2702834435059904
],
[
1.1678074100344524,
-0.0357209714789864,
0.8015631939901433
],
[
-1.960525687217721,
-0.352048416914801,
0.5524891000054813
],
[
-0.06133400422649995,
0.4024924271754878,
-0.09699064798892475
],
[
0.32390475247840733,
0.09380243410879557,
0.1425491940312617
],
[
1.9048536050618061,
0.12462501323993196,
0.5975212798811174
],
[
-0.23760902275002566,
-0.34448389922363976,
-0.020149296643621285
],
[
1.2199970660834043,
-0.004687626557398274,
0.009091936326926646
],
[
-0.5453363205173933,
-0.16610242553885893,
-0.3019575070414436
],
[
1.5576600259503846,
-1.9373076074672317,
0.5469788650851507
],
[
-2.296354553407303,
-2.014716065866392,
-0.2661510700412319
],
[
-2.51179237012883,
-1.0071247279517002,
-0.2893161202426371
],
[
0.9382817635208849,
0.8273761379062234,
-0.05831026684805646
],
[
1.536127838505589,
1.7996207860721396,
0.8276691718800427
],
[
0.047148504606602124,
-0.08292462268050552,
0.024940527832168737
],
[
-0.1797459287719234,
-0.6047641589894707,
-0.6485403592472115
],
[
-0.15244173559438148,
0.23530801978438934,
-0.0818349046312193
],
[
-0.8396713468943052,
0.3203783500504901,
-0.626825224211897
],
[
1.6448554811096918,
-0.4892914886323008,
1.1554143679501974
],
[
1.3423122217726875,
0.4044513939033522,
-1.1164245171583511
],
[
0.1066628181423262,
-0.30896265387579497,
0.4947375046816139
],
[
-1.0232529082849269,
0.2503946815963948,
0.5643244528965828
],
[
-0.564050711795455,
0.5887967408037373,
-0.38770432052752596
],
[
0.5436134234478448,
-1.941535862290321,
0.09344372545480656
],
[
-0.6782794462941841,
0.012276288911378967,
0.506724035870051
],
[
0.030998372848269614,
0.25476625062625863,
0.11875144372998811
],
[
2.5849973714409846,
0.8020226664065806,
-0.8102204148196377
],
[
-0.14956179950652235,
0.4667697183176502,
-0.2663501104454457
],
[
-3.218624337376701,
0.5924779188742225,
-0.14828559094425675
],
[
0.11525916982242264,
0.13473507990179193,
0.09323047526481079
],
[
0.1629911164779118,
-0.4494426451332689,
-0.15958269717751905
],
[
2.1360740937059313,
-0.31459280121091926,
-0.22727619279761582
],
[
-2.147603185168467,
0.8751653699715712,
0.5583688900382704
],
[
0.15144917307775665,
-0.0008372235983661168,
-0.034905506104885374
],
[
2.334321462891167,
-0.3148694566514904,
-0.5064586785969573
],
[
-0.9717070355333712,
0.40526950422417485,
0.0921886982354223
],
[
0.29944117221478067,
-0.2696523509175714,
0.734075688562251
],
[
-0.4133400230807364,
0.120906161005496,
0.21479400077046767
],
[
-0.3441671287577915,
0.3243131627289699,
-0.10187720610499276
],
[
-0.4600220020796438,
0.3293496419763391,
-2.4040536464367634
],
[
0.7154536091901386,
-0.25811844848198645,
1.9078415594676277
],
[
0.10009232421921925,
-0.6633186942864521,
0.03117696933816334
],
[
0.20970010277744838,
-0.4531700009258375,
0.6831886905427806
],
[
-1.0841361939978735,
0.6637361142269271,
-0.07016302414165916
],
[
0.5940257052324271,
-0.35542308049083055,
0.06444497042398316
],
[
1.1377090347309684,
0.780127876358456,
-0.11044076806492986
],
[
-0.7259662193277342,
-0.5000474338682808,
-0.38012735906953576
],
[
-0.3194985950557679,
0.01930959136684975,
0.043289317812161304
],
[
-2.281412106498949,
-0.9611893967316382,
-0.6968640882414042
],
[
0.08700536730109533,
0.07051523199552696,
0.3053061891860971
],
[
0.8564014866246085,
1.1331403028825264,
0.2624963060631605
],
[
-0.2252045246722543,
-0.46899291032494983,
-0.8300706202349107
],
[
-0.42629499933436493,
0.3905983629979001,
0.07882059599803325
],
[
-0.27400594682696616,
-0.1523645015174285,
-0.20207721394212624
],
[
0.24277139003255946,
-0.2838015995290076,
0.0605320302575898
],
[
0.5696976893728353,
0.45226956799887535,
0.4465289941381257
],
[
0.2875939170634321,
0.5287395084151937,
3.3096325213310895
],
[
0.44745364247751085,
0.051793496364377425,
-0.1789034588183318
],
[
0.08613554174113343,
-0.014003041834327238,
-2.829363465703532
],
[
-1.391080244672193,
-0.3358768072094795,
0.25861608486732285
],
[
1.582866136910151,
0.45557640991637777,
0.3347316486823072
],
[
-0.14595011115252757,
-0.4787815778641987,
0.8687240593824763
],
[
0.475519036083144,
-2.6111063589101784,
-0.07600838088657297
],
[
0.24524034983615395,
0.44795925996236824,
0.09974713690294573
],
[
-0.06749070004461155,
0.17397875306019625,
-0.18267044255236767
],
[
-1.3429574173410181,
2.330292000848678,
0.7517176192520431
],
[
1.2601127226646822,
0.10261389723769186,
-0.8482686999534074
],
[
0.01670022353250811,
0.3813377514524242,
-0.32482203197445714
],
[
-1.5156056615181372,
-0.32142438021951425,
2.6011062697860745
],
[
-0.5759950354030297,
-1.6563042826566239,
-1.2296141032475818
],
[
1.691595077497367,
1.250155249292231,
-1.2773962794005334
],
[
2.310144690636237,
-0.14882400359155065,
1.3453503158783975
],
[
-1.4734347724886565,
0.5476844318345151,
-0.7485167411928582
],
[
0.14423572036225016,
0.4050304331499805,
-0.13626793809362356
],
[
0.2530453127765038,
-0.42299068535462414,
-0.34726131097237484
],
[
-0.19762548833245042,
-1.1011284664520269,
-0.07494267688545324
],
[
-0.0224606998009961,
-0.3500613136137874,
0.06454213139892177
],
[
-1.463105191575738,
1.3623521204810751,
-0.1815278201263729
],
[
0.5662017909086514,
0.1514316652719886,
0.07874474970176752
],
[
0.17728481401091975,
-0.184696520721584,
0.2955458350940065
],
[
-0.0781113148944765,
-0.5923186315838517,
0.10041641726904667
],
[
-0.16810049774957897,
1.0695939775974437,
0.31378371418570233
],
[
0.9304302609470175,
-1.5897251014576408,
-0.7691768635806219
],
[
0.1711597786404475,
-0.3045368117365055,
0.267519190502072
],
[
0.03052681585529894,
0.6656336839045048,
-0.01901868804455625
],
[
-0.5885909356489578,
1.0851677068924537,
2.2119645867048305
],
[
-0.16189551260582855,
0.7084099283120381,
-0.5707439943768583
],
[
-1.3017746798624878,
0.8824419531026542,
-1.105175724740975
],
[
0.6768345951670324,
-1.0631535568206718,
0.2965566836620397
],
[
-0.2954415066399891,
-1.0756391802035976,
-0.024398711040483148
],
[
0.46685002183894675,
0.12114922126888146,
-0.5938197150402227
],
[
0.4329335734241662,
0.054726010292312825,
-0.017976062019923796
],
[
-3.57521298765536,
2.7533562984447753,
0.44812529567647313
],
[
2.1779506861532814,
-0.13595826163611185,
-0.5878561629189735
],
[
2.349139077566133,
-2.5144090959219523,
0.018381685824557424
],
[
-0.8131059129148003,
0.05793826543199453,
-0.16172646459129078
],
[
0.5720945580514354,
0.9921409442268372,
2.7292237719035213
],
[
-1.0886025566120918,
-0.6729546243159461,
-0.036746789030471606
],
[
-0.4949259081550309,
-2.618924323450771,
0.7671730552097279
],
[
1.1685442018492798,
0.5789074754914949,
-0.37448732583786876
],
[
0.41345339659946834,
0.23829833613851772,
-1.659461429297329
],
[
-0.5839305667369402,
0.22090970535667212,
0.36222378818198087
],
[
-0.5460725626622231,
0.8989992352243763,
-0.7731360794300882
],
[
-0.03583917501873765,
0.08020509771326004,
0.00013502017631430782
],
[
0.11106929665932071,
-0.04580929896455149,
0.5812284244030871
],
[
0.34333781823048126,
0.30583960582291697,
-0.14561885606589853
],
[
-0.23930513837344908,
1.274235266021874,
-1.800728284041054
],
[
0.15988918718172732,
-0.19310022939432092,
-0.17339818725481196
],
[
-1.8847552835076244,
0.02570627528286465,
0.8027641549066358
],
[
0.9410236970645214,
0.058479880859423544,
0.23102330405643806
],
[
-0.6540836233478986,
0.46801900665572194,
-1.7797690813094964
],
[
0.7644914465877687,
0.26290852046548924,
0.4028464554710806
],
[
0.36314171803015666,
-2.1806785160355413,
0.21452745708094317
],
[
0.16610711950294815,
0.09181402194011419,
-0.19385791411133782
],
[
-0.6735702655979159,
-0.18362923301779766,
-0.27907425251142953
],
[
0.8599829921092251,
1.4345098861598047,
-0.368120449274105
],
[
-0.011420730281109633,
-0.6508763152381961,
2.9859706059827023
],
[
0.6510342610072359,
0.4284770205146097,
-0.017641492586477
],
[
-1.2014434641642222,
-0.7026526711505168,
-0.5785917472217313
],
[
0.575044462776179,
0.933455416038673,
-1.6109671747103376
],
[
0.010693040674907402,
-0.6620186920882467,
-0.018677998770392567
],
[
0.4395855736118319,
-0.07931113565389451,
1.083327569566219
],
[
-0.643187670088546,
0.18618240661886035,
-0.3047786474875199
],
[
0.5695750204446374,
0.08136427554651206,
0.3647500034629092
],
[
0.5139869779333202,
0.17245177797002306,
-1.018196181045217
],
[
-0.6178350503052857,
-0.29339761045520396,
0.47430280685795334
],
[
-0.7812746049826019,
-0.20878258110006295,
0.15191909738756587
],
[
-0.42762386192858765,
0.06374087308946405,
-0.26974894317454207
],
[
0.9072986480967592,
-0.1500688374257302,
0.318593718509468
],
[
-0.34230453659580956,
0.23425311870352128,
-0.3006871761385593
],
[
-0.694149420506564,
-0.4608023185064171,
1.2913984531916463
],
[
0.7970493475073125,
0.24822343340387704,
0.13031312899070396
],
[
-2.380402739659032,
-0.30701224240769664,
0.30953450115309705
],
[
0.08284761445805656,
0.9498809487926809,
2.106142796312637
],
[
3.0188835229711515,
1.054656638266247,
-0.2105041638596666
],
[
0.22279605033751473,
0.5536130227670002,
-0.07274434247928688
],
[
-0.4119554560581831,
-0.10827558801149559,
-0.6070411506280791
],
[
-0.6489596186773819,
-1.3222995317291857,
-1.1785741010467734
],
[
0.13999184620358285,
-0.4411976495906577,
-0.9270692438810793
],
[
-1.8409913338158714,
0.6273602163879677,
-1.7415706981704162
],
[
0.8825135680283931,
0.2580791198657654,
0.5094334436439727
],
[
0.008958056307686759,
-1.0057298260447347,
0.6255831877082009
],
[
1.576291174877459,
0.27935239641481624,
0.9141367360688911
],
[
-0.6136878092206681,
-0.06615922515733044,
-0.2072425418234595
],
[
0.30124822321674827,
0.26099851790563705,
0.194625740511926
],
[
-1.0950913973291556,
-0.5883973728967506,
0.2492870856664905
],
[
0.28700609670253374,
0.06890547170565185,
0.06899080116994706
],
[
0.22080126526222643,
-0.06155665595036714,
0.1342260718782359
],
[
-0.7053870018328982,
-1.6614644376534742,
0.12275849447494674
],
[
0.7050644652743513,
1.0962038178378017,
-0.4141599375164524
],
[
-0.29944706620099354,
-0.5696226839083978,
-0.45584311959535706
],
[
0.11000510016898674,
-0.0757025521190451,
0.07931663507501004
],
[
0.021773117056655182,
1.3515203235065523,
0.09727432940936738
],
[
-0.2868414460479775,
-0.48578544576340693,
0.17767652463387912
]
] |
[] | null | null | null | null | null | null | 4.534748
| 1.330888
| null |
CO_6210908076977610808580382
|
6210908076977610808580382943857175181660767973753740248664660912825391159954014140676109673012948643867085681317162701561329647098701094542854217172187005
|
4569325223388792376463959965424140546309746153365311077148669996532523312412902997166673883006326975173025372756963353443941082979062018484380322983671471
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.7388604368,
-18.0118843277,
-15.4520112811
],
[
13.0760520275,
-18.5205415645,
-14.843580441
],
[
15.7726678002,
-17.9086088742,
-15.8446220403
],
[
13.2729743396,
-17.9702499317,
-16.3442596553
],
[
14.0043788132,
-16.659575472,
-14.7479147862
],
[
13.2222612388,
-15.975226778,
-15.0109234934
],
[
14.1483066875,
-16.8696537336,
-13.238323146
],
[
13.2002535342,
-17.2569524557,
-12.8302647821
],
[
14.8776419703,
-17.7084451893,
-13.081982317
],
[
14.4750457704,
-15.6054814006,
-12.5482095121
],
[
15.7445897467,
-15.617962825,
-11.8746975492
],
[
16.4370345043,
-16.4575687637,
-11.8552477766
],
[
16.1129505874,
-14.5495889827,
-11.0863272
],
[
17.0501650973,
-14.5257440231,
-10.6104631504
],
[
15.3254603665,
-13.3935219033,
-11.1568082589
],
[
15.5214077088,
-12.2553790538,
-10.4657952119
],
[
16.4353108764,
-12.1702748326,
-10.1681705223
],
[
13.5747708777,
-14.503163515,
-12.4862150661
],
[
12.6310616027,
-14.4458933246,
-13.0098599028
],
[
14.0352360231,
-13.3982707069,
-11.7728796855
],
[
13.5529301461,
-12.4369240198,
-11.6386646671
],
[
15.3148565981,
-16.1229155186,
-15.2940090488
],
[
16.2694735144,
-16.9795167237,
-15.6847275049
],
[
15.6971680953,
-14.9109393708,
-15.1393427189
],
[
14.9472313974,
-14.3009682058,
-14.779680381
],
[
16.9823097243,
-14.4602337457,
-15.5129993159
],
[
17.7112497859,
-14.913745225,
-14.8278468991
],
[
17.3550816785,
-14.7559538537,
-16.960910532
],
[
17.1642463705,
-15.8117817159,
-17.172458273
],
[
16.7224174985,
-14.1419169185,
-17.5666428587
],
[
18.7510291945,
-14.4666013802,
-17.3813026269
],
[
19.834056946,
-15.2528622763,
-16.9066954939
],
[
19.6073829666,
-16.1423818643,
-16.3465262016
],
[
21.1926729868,
-15.0061393486,
-17.282858402
],
[
21.9810452616,
-15.6852240824,
-16.8845183469
],
[
21.4853324621,
-13.8587511943,
-18.0952646512
],
[
22.7267602756,
-13.5896645562,
-18.6538938282
],
[
23.2797537975,
-14.3774380493,
-18.5230360458
],
[
19.060191217,
-13.3935341162,
-18.1670718585
],
[
18.2573031991,
-12.7820055983,
-18.5356795689
],
[
20.4430415515,
-13.1045853706,
-18.5355522941
],
[
20.624331114,
-12.3114807272,
-19.2519218188
],
[
16.9105296647,
-12.9223228194,
-15.2018764008
],
[
15.7917645712,
-12.3882083797,
-15.0256431444
],
[
18.1759576664,
-12.4337613659,
-15.2077100261
],
[
18.9627521929,
-13.0755738555,
-15.2007379262
],
[
18.4478817702,
-11.0842047918,
-14.6996351824
],
[
17.7637234798,
-10.3974424969,
-15.1412010464
],
[
18.5456599996,
-11.0560198832,
-13.1816594396
],
[
17.7638644945,
-11.7201239535,
-12.8083177343
],
[
19.4890030223,
-11.5750802233,
-12.9021817866
],
[
18.4889991394,
-9.6451297184,
-12.4223797047
],
[
19.2120469151,
-9.6160025297,
-11.4318680298
],
[
17.827433472,
-8.72643261,
-12.966574187
],
[
19.8784924024,
-10.786719869,
-15.2933753604
],
[
20.8050832212,
-11.6275899593,
-15.229606186
],
[
20.0263268898,
-9.552783659,
-15.7974404159
],
[
18.9420539146,
-8.546873147,
-15.9108906668
],
[
18.2139850177,
-8.8665942652,
-16.6282188979
],
[
18.5102456062,
-8.352344738,
-14.9277717234
],
[
21.3755090389,
-9.0492683899,
-16.2208217374
],
[
21.902063313,
-9.8516212773,
-16.7507243181
],
[
20.9167180054,
-7.9665228024,
-17.1747213508
],
[
20.5938297416,
-8.4230417522,
-18.0865629464
],
[
21.7934717028,
-7.3457880869,
-17.4059821354
],
[
19.6930660786,
-7.3248590424,
-16.4944176203
],
[
19.0518560654,
-6.7363697671,
-17.171972242
],
[
19.9360285309,
-6.6756834997,
-15.6728279467
],
[
22.2089781633,
-8.5588453045,
-15.0891483756
],
[
23.3608527099,
-8.2266239002,
-15.2988003921
],
[
21.6006061311,
-8.5263607549,
-13.8051133873
],
[
20.619278851,
-8.6223285158,
-13.8155288854
],
[
22.2468561345,
-8.3345996738,
-12.5408140027
],
[
23.1430609029,
-7.7495355968,
-12.8600293694
],
[
21.4708751627,
-7.5851425876,
-11.3784083983
],
[
20.4987937538,
-8.0895863873,
-11.2364820683
],
[
22.0674587582,
-7.8113385837,
-10.4726270893
],
[
21.2777014675,
-6.1567280302,
-11.5785056046
],
[
22.1345204193,
-5.5323014478,
-11.6723416156
],
[
20.5845040251,
-6.0393459344,
-12.4145064767
],
[
20.6302420049,
-5.4280795827,
-10.3222330206
],
[
21.1347255682,
-4.3115793898,
-9.94700941
],
[
19.6917990138,
-6.0950652443,
-9.7382642771
],
[
22.7624161585,
-9.7236209937,
-12.0763660051
],
[
23.983381114,
-9.9614056544,
-11.9718390713
],
[
21.8728581906,
-10.6906411927,
-11.6111262525
],
[
20.9100956203,
-10.3525744296,
-11.3874442592
],
[
22.494798122,
-11.7613714454,
-10.7936624876
],
[
23.3902900347,
-11.336293155,
-10.3277195259
],
[
21.4405212987,
-12.1741485381,
-9.7209103767
],
[
20.499215492,
-12.4607850077,
-10.271575509
],
[
21.1510537693,
-11.0336113037,
-8.8988051171
],
[
21.0353704994,
-10.2115646056,
-9.4207686186
],
[
21.8045487344,
-13.2906114795,
-8.7885427135
],
[
22.0182326684,
-14.0791959664,
-9.433127109
],
[
22.6747693835,
-12.973801836,
-8.2193507436
],
[
20.9967525954,
-13.6493665668,
-8.1355360399
],
[
22.8988751101,
-13.0758394372,
-11.6709868148
],
[
23.516354355,
-14.0605778925,
-11.232544691
],
[
22.2652277579,
-13.0298824653,
-12.8339961362
],
[
21.7631606562,
-12.1458456021,
-13.0925866165
],
[
22.293386044,
-14.1030155497,
-13.7714113785
],
[
23.3219032019,
-14.3016105934,
-14.0425331248
],
[
21.658738811,
-13.8234445658,
-14.6230745065
],
[
21.722649797,
-15.4874910056,
-13.3097219684
],
[
20.479490046,
-15.6224872449,
-13.1111560408
],
[
22.6154975199,
-16.4480349966,
-13.2684607771
],
[
23.6053388563,
-16.2144248837,
-13.0878860219
],
[
22.221105526,
-17.8597352036,
-13.0790565403
],
[
21.1680353464,
-17.7421182447,
-13.2053263982
],
[
22.7854189403,
-18.8170610667,
-14.0299806475
],
[
23.85014304,
-18.8710036452,
-13.9303612323
],
[
22.2830749102,
-18.4607085471,
-15.2803868702
],
[
22.9102288389,
-18.798975575,
-15.9548840454
],
[
22.3359012453,
-20.3202323739,
-13.7263822895
],
[
21.2417959593,
-20.3508465769,
-13.661172646
],
[
22.5908959863,
-20.8814750098,
-14.6483990475
],
[
22.704470988,
-20.8158522115,
-12.82104111
],
[
22.5706965293,
-18.243167185,
-11.5471245337
],
[
23.7166108041,
-18.3135354233,
-11.1157548272
],
[
21.4469772534,
-18.2172602642,
-10.8505273581
],
[
20.5233129741,
-18.2461132995,
-11.3165779296
],
[
21.3037654524,
-17.9545710345,
-9.4113240803
],
[
22.2265409518,
-18.2641906106,
-8.9687403101
],
[
21.0972488045,
-16.3898879775,
-9.1742938565
],
[
21.8772633101,
-15.9107055253,
-9.7554865091
],
[
20.1507318662,
-15.9857521478,
-9.4913454056
],
[
21.3508274552,
-16.2775781865,
-7.7272105718
],
[
20.5600709692,
-16.5297630057,
-6.6806131413
],
[
19.5451994291,
-16.955386652,
-6.614034687
],
[
21.3251470275,
-16.3455132052,
-5.4443674715
],
[
21.0658270864,
-16.918581428,
-4.5892342882
],
[
22.6189179849,
-15.9730190877,
-5.8128313632
],
[
22.653751618,
-15.9039484175,
-7.2372005848
],
[
23.8504592764,
-15.5831231223,
-7.8985355158
],
[
23.7887175361,
-15.5078360507,
-8.994286516
],
[
24.9857832631,
-15.3240858178,
-7.1459442036
],
[
25.9183225102,
-15.0257895438,
-7.668788434
],
[
23.8092630555,
-15.792150364,
-5.0638888953
],
[
23.8970955613,
-15.9505918983,
-3.9844084631
],
[
24.9513362728,
-15.4591403874,
-5.7544613701
],
[
25.886129449,
-15.3993184632,
-5.1771641369
],
[
20.2372414892,
-18.9640054017,
-8.9585264114
],
[
19.2856024013,
-19.3218913328,
-9.6672372537
],
[
19.6770432237,
-20.2802972343,
-5.6014080868
],
[
20.5566371739,
-19.5523339165,
-5.0972084221
],
[
18.5075183846,
-20.7049271349,
-5.2475548003
],
[
20.528616735,
-19.432284345,
-7.7119331803
],
[
21.1959616745,
-18.9170519465,
-7.1118825229
],
[
20.1415042397,
-20.6324294321,
-6.9945443132
],
[
19.2622826619,
-21.0897084471,
-7.4269721617
],
[
21.4504588353,
-21.5003243145,
-6.9278260556
],
[
22.1241481864,
-20.8168606836,
-6.4595612388
],
[
21.2507411703,
-22.3222172051,
-6.2825754392
],
[
21.9481720955,
-21.9351646255,
-8.3059440421
],
[
22.847984569,
-21.0911962242,
-8.9968234955
],
[
22.9599800325,
-20.083370548,
-8.6371284411
],
[
23.5106600876,
-21.4580982453,
-10.1684565428
],
[
24.0497840853,
-20.7259073838,
-10.7572641513
],
[
23.2759885256,
-22.7626173206,
-10.6208270996
],
[
23.8188064918,
-23.2483840356,
-11.7826302463
],
[
24.330629429,
-22.5896332553,
-12.2215124369
],
[
21.8257581292,
-23.2410584615,
-8.7670856692
],
[
21.1560539547,
-23.9194465092,
-8.2418286678
],
[
22.492067939,
-23.6839765727,
-9.9171052303
],
[
22.4254405044,
-24.6548770869,
-10.3721597498
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_87",
"chig_aimd_train_dir34_file3423_ix88_680088"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884567603824586062367025
|
4884567603824586062367025337058568401717591333173550499660448154219829120525214955865543908723980643887530011430111194131038317896944407291341588837660561
| 2025-04-16T18:30:27
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.198696
|
[
[
-0.15887924475284876,
0.9329694206842778,
-1.1183396463433302
],
[
-0.5123107456696647,
-0.7783631064080931,
0.7584222897984975
],
[
0.7820173261584441,
0.6754524309098652,
-0.09152332814549308
],
[
-0.8614666874899265,
-0.5187471092287803,
-0.023115068327555673
],
[
2.695137227835841,
1.2089215013494592,
0.6116100702350846
],
[
-0.2716343357568738,
-0.7358500586896034,
0.06904952334098764
],
[
-0.8969039693850546,
-1.8106187003949252,
0.00006898902698757827
],
[
-0.8541268841456932,
0.2689335784825693,
0.2992457944631257
],
[
0.8359782366310483,
0.09625317861058537,
-1.0579279693249877
],
[
-0.7328341228155331,
0.159416231523515,
-0.5830382101493501
],
[
1.221717778078655,
-0.6846063384473237,
0.8627958820630587
],
[
0.08362481245999151,
-0.060663336079711784,
-0.5269458998379222
],
[
-1.9633591272102806,
0.2910607456039262,
1.039008200110907
],
[
0.22769264673388712,
0.5693468883476249,
-0.737850152706305
],
[
0.6072887470295147,
-0.9673050849910111,
2.42608704312188
],
[
-0.06096192661855716,
0.7024577042907908,
-1.1269107730685821
],
[
0.010527658034067104,
-0.14669672355657112,
0.28710404952880564
],
[
1.4366928787865307,
-0.2841361308665139,
2.001490154005534
],
[
-0.6271958160781629,
0.3792624016265336,
-0.15521237442913513
],
[
-1.232238361152356,
0.8995961142556822,
-2.3470072940467666
],
[
0.5104451684186359,
-0.38993142281099724,
0.06820262337375126
],
[
-2.842841869294171,
-1.1639262418823813,
1.7510760189892707
],
[
2.367249240017524,
2.7660839507795565,
-0.6363274592595763
],
[
1.2582355125461278,
-1.382461838163724,
-1.3301116784754459
],
[
-0.7108804473280518,
-0.29352006713459083,
0.41939083939582716
],
[
0.27782151921188714,
1.6571548888146368,
0.5269731574833028
],
[
-0.09490148566348815,
-0.31571712942208985,
0.2098923022392157
],
[
-0.8382371408613664,
1.7836207495979786,
0.586184777003169
],
[
0.045012642100470505,
0.003020463848704764,
-0.07533207454060054
],
[
0.3700776499830164,
-1.3413493196668294,
0.1448310755559387
],
[
-1.2173723401427905,
-1.6781680870994826,
0.9768299354216151
],
[
0.35431696758146464,
-0.9108391133689737,
-0.4328625489855041
],
[
-0.47489145716612546,
-0.43863780920001905,
-0.43270770531447095
],
[
-0.16442563816292863,
1.067484719663428,
-0.6546548583690152
],
[
0.22563609725460074,
-0.7514177252878071,
0.608664375111759
],
[
-0.7281305558282017,
-0.6974355219056387,
0.5225123459918334
],
[
0.5657567867861634,
-0.6827875457322865,
0.8501128972184369
],
[
0.4756340341216216,
0.5225777403947272,
-0.01512386249783931
],
[
-0.2135738041251946,
1.127408537347433,
-1.4758688772278923
],
[
-0.38198863420043405,
0.2280372190728365,
-0.5042659007558171
],
[
1.8401345533943698,
1.5940161710442289,
0.2825398238858893
],
[
-0.032168905992909606,
0.6210056148804396,
0.11984746393627756
],
[
1.0345888016278282,
-2.893778272306107,
-1.0538773096127863
],
[
-0.06829521827811498,
0.8802038247655658,
0.8691492536159386
],
[
-0.35662526591969407,
2.9484636777681943,
-0.27033409681961007
],
[
-0.46489375720171455,
-0.38477174129226405,
0.28583932961371955
],
[
0.5824760773368587,
-0.20061802785681696,
-1.2020990354340437
],
[
-0.5487469521034699,
-0.11033702737685057,
-0.16615129718815871
],
[
-0.1838382164624648,
0.835891484011264,
1.6046658204429818
],
[
-0.4947191233903545,
0.07365321093591655,
0.23002711970433343
],
[
0.33253544492766657,
-0.7629337307948039,
0.30964589640406504
],
[
-0.5392943533450377,
-2.020985844041405,
-2.875119860291375
],
[
0.4667595793552175,
0.6190243729119755,
0.18855561771845092
],
[
0.33010659198593334,
0.8732946279994751,
1.2125055837523322
],
[
-2.563435561681363,
0.06313997493644237,
-0.4061572784143584
],
[
0.9513750688553683,
-0.5208313081974061,
-1.042248433997699
],
[
1.20720218801945,
0.293202828632903,
1.019829656058012
],
[
-0.2491539158644259,
0.13904220964841146,
0.14823822952688134
],
[
-0.5065833067449489,
-0.018479238643454785,
0.10882049873777215
],
[
-0.3854144932781299,
0.11463211608515433,
0.24521808820124744
],
[
0.5476717649343207,
-1.128441527820274,
0.07316635298058438
],
[
0.0702468243260598,
1.0775655286430346,
-0.1770649813866447
],
[
-0.7360094140084393,
1.7983488170438167,
0.5282123068589417
],
[
-0.20359953588528926,
-0.6563436786198454,
-0.04433705957736634
],
[
0.6840548616135994,
-0.008985433683165874,
-0.21157164476429371
],
[
1.602311042336284,
-0.7794893666276715,
-0.141207449566895
],
[
-0.17655490939789512,
-0.645051960241016,
0.289202063718116
],
[
-0.3858996151470337,
0.36364344428681256,
-0.3571837578487354
],
[
-2.359615752347345,
1.584067957706442,
0.18920399701894655
],
[
0.8608258647913298,
-0.796214891306905,
0.5240533104555617
],
[
2.102392659147689,
-1.9024502437465007,
0.9602120127261378
],
[
-0.5827921566335019,
0.5817641893825208,
-0.2299400269422238
],
[
-1.513177233074026,
0.35859463283929705,
-0.2699357738298468
],
[
0.8515065610073379,
0.6221017657013819,
-0.3366878262431041
],
[
2.0434836166347203,
0.10185716764032442,
0.7655839782943699
],
[
-0.02224748498580217,
0.3463412150978715,
0.22623182524427782
],
[
0.0031388850795442077,
-0.3098437503918482,
0.19508948239483048
],
[
-1.6237149961244397,
-0.5241040433636655,
-0.3869665681507719
],
[
-0.5371231541330149,
0.14135561284265907,
0.3933884552525226
],
[
0.507033519126722,
0.23624523978411782,
-0.8792970189319969
],
[
-0.6337654773328575,
-1.2386000348991117,
0.6892999515096473
],
[
-0.10113158419540048,
0.610878187354296,
0.028113617623945576
],
[
0.7857906991259185,
-0.3646558683940965,
-1.1845594032288718
],
[
-3.3356244563021606,
2.3928174637756707,
-1.7104717057800445
],
[
2.6659223572560737,
-2.029283768450972,
0.41026260852222124
],
[
1.8649760453871027,
-0.45275898382449387,
0.7815659191968244
],
[
-0.39068748572940715,
-0.17734223003543115,
-0.49823331334822396
],
[
-0.30026425949810714,
-2.7088646373777117,
-0.9273253601674792
],
[
0.19319536312100072,
-0.7618960300310418,
0.30346402189046506
],
[
-0.6055503748447341,
0.8662443483602636,
1.515476048244226
],
[
-0.09735309548735352,
-0.00519528217506887,
0.15165890755667807
],
[
0.012481525348190551,
1.0357592096000925,
-0.011148665401360803
],
[
0.05387127616704003,
0.1450065209673308,
0.14861225819120205
],
[
-0.6925403976452503,
0.6100951797214449,
-0.3164452870641317
],
[
0.46980499332376807,
0.008345040924468415,
0.09509090956388098
],
[
-0.2900053084587535,
-0.2656110519221625,
0.3175057147775013
],
[
-0.12772487991305584,
-0.17665512349034568,
-0.7748602064542852
],
[
2.197155829336015,
-0.21276555248952864,
2.2731531760055548
],
[
-2.0682570257396207,
1.449047694315699,
-1.684177860481033
],
[
0.0385056241775426,
-0.5744983248163927,
-0.6301696151209745
],
[
0.539950852523123,
0.06959128843103979,
-0.2810964802695234
],
[
0.8045487048134998,
-1.4271043564337682,
-0.2769345722478387
],
[
0.07862560464805983,
0.7511625994958584,
-0.018901409691929827
],
[
-0.7035325458753375,
-0.055606532648120925,
-0.18620358251946453
],
[
1.2248205590912222,
-0.7595870241967757,
0.5607568415456704
],
[
-0.32298593553904714,
1.3998070450157518,
-1.2048922678826135
],
[
0.7694778732116848,
-0.5355725813288814,
1.0260359228580442
],
[
-0.29970391447367756,
0.7436094071835605,
-0.2105974227218493
],
[
2.294652143790292,
-0.10138358884137215,
1.0902462195678146
],
[
-0.7708854637879533,
-0.8064933991693944,
-0.074177226038865
],
[
0.8572757177079678,
-2.203892720884661,
-0.65657550602308
],
[
-1.4146060226124302,
0.39506094867173824,
0.6457189657352452
],
[
-0.4036700080691081,
0.468240817547761,
-1.2261689376915017
],
[
-0.32670319046512347,
-0.3779079902619725,
0.4034987096729461
],
[
0.5989908688793038,
0.5358345698323854,
-0.490279025205927
],
[
-0.47474363403268666,
0.5412450450904122,
0.2633429910604473
],
[
-0.04007463269570762,
0.3040710181150948,
-0.2548176583767358
],
[
-0.24582193334737557,
-0.049571907107714634,
0.45647912859976597
],
[
0.5594678654010821,
1.0441663523497458,
-0.29572203698193006
],
[
0.3259559195455381,
-0.05033869675449528,
-0.10848637829219475
],
[
-2.19549680827402,
-1.5337476857814236,
0.7404760922747354
],
[
0.08095164753111576,
0.6122104867465736,
-0.16082573233908237
],
[
0.7353746567277875,
1.0320239380153293,
-0.8082924200913463
],
[
0.006103962873134974,
0.6715536080105412,
0.3607021873405475
],
[
-0.34747686868790545,
0.3163999311259063,
0.5945638620926925
],
[
0.23665325546958296,
-0.6885021191136901,
0.3751397351446346
],
[
0.24786764997388563,
0.27479341984826394,
-0.3958451753746833
],
[
0.8639319574295761,
-0.4158446461268544,
-0.29560618722706994
],
[
-0.540044081452781,
-0.4748964994359558,
0.8318982811406532
],
[
-0.6504872087448793,
0.2915330019295177,
-0.47140168126379706
],
[
2.4737717290421224,
-1.1495755528224838,
1.120999668172756
],
[
-1.1660739440625718,
0.8760100413262922,
-0.7870954932492026
],
[
0.3171472183723233,
0.5145729615256619,
1.777811845225783
],
[
-0.15743364803372004,
-1.8575002204875493,
0.1351736839062871
],
[
-1.1946147369088824,
0.5448345207899953,
-0.2200186277042252
],
[
-0.49234237481058085,
-0.14549751233220007,
-0.20027146636554924
],
[
0.5403776222958362,
0.3250065578253656,
-1.6419048580043571
],
[
-0.011119331527226535,
0.319134006021259,
0.45907987314587656
],
[
-0.5273303205305656,
-0.18610665284130712,
-1.2142062001390042
],
[
0.10771504978622524,
0.20569821675355718,
0.22090738966772147
],
[
0.3334487488402182,
0.27828285560826704,
0.6911664566689395
],
[
0.4343859403361378,
0.5436884425179754,
0.46266070378811963
],
[
-0.24305858716407644,
-0.7470186319409796,
-0.3196275960734936
],
[
-0.2714070281648579,
0.12527348233800145,
-0.5110855421293632
],
[
-0.7940222604072494,
-0.19165413742796658,
0.689553126245218
],
[
2.1950144755721834,
0.6115037825612735,
-0.10863667766176173
],
[
-0.8912695852371263,
0.07108907930970183,
-0.32743879042124296
],
[
-0.3266024403083682,
1.1807545221975198,
-0.24485184199332963
],
[
-0.30203404178577575,
-0.7329171093794916,
0.15573309151209744
],
[
0.5222285638892624,
-1.860649984679226,
-0.004592996241359935
],
[
-0.11025506396100658,
-0.3593777846924941,
0.4101948222384959
],
[
0.7437118580519423,
1.0775461759052942,
0.5725306803775252
],
[
-0.1507554187910654,
-0.27318324050304404,
-0.12920501332332668
],
[
-0.048915873244330374,
0.023582127278416517,
-0.4891688251463801
],
[
-0.6060770022407409,
1.0359212996632239,
-0.757382559065338
],
[
0.9800893043550595,
0.00492465677764073,
-0.07148063482776085
],
[
-0.1078163060747605,
0.2622287201775513,
0.2919816496565944
],
[
-0.21110812601475462,
1.2070784551260587,
0.6014772711813399
],
[
0.35602611473765516,
-0.21803782656021484,
-0.045567125792350435
],
[
0.22969403601256352,
0.45069172394366824,
0.334339889078853
],
[
-1.5040383761541776,
-0.5725515079723883,
-0.7691072242015083
],
[
0.7106503015884735,
-0.1434866534911872,
0.28230548215058604
],
[
-0.7392222732408907,
-0.1310690966692627,
0.5826563146733297
],
[
-0.2587265875848292,
0.5403360133654663,
0.05028760737723453
],
[
2.016908234172485,
-2.5656575373397073,
-0.29265048103482594
],
[
-0.8455981065005109,
-0.2768279906910584,
-0.4626828075969872
]
] |
[] | null | null | null | null | null | null | 4.44721
| 1.329672
| null |
CO_1944960687386184318870426
|
1944960687386184318870426575412449354383075343126316877253569885953322500203513556866991222498017125454303119073994281171456815964731471258290354751369276
|
5031088187119256150765797884901305104989686206902490840059843190214774639480089990525383869749756141008132212732084642644100157142129296660112873141946404
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.9180993922,
-14.6631085145,
-18.5583394226
],
[
14.5517058744,
-14.414401301,
-17.6439598195
],
[
15.8636361888,
-14.3008978249,
-18.5018577695
],
[
15.1131840624,
-15.6553626059,
-18.6892056294
],
[
14.1260628814,
-13.7719324078,
-19.6360951208
],
[
14.9200679768,
-13.414739947,
-20.3219287956
],
[
12.9969608099,
-14.3373733247,
-20.410823027
],
[
13.446133307,
-15.2397206942,
-20.9002265917
],
[
12.145531867,
-14.6188342796,
-19.7061693936
],
[
12.5618026062,
-13.3365548543,
-21.4664372678
],
[
11.6325548975,
-12.3480269589,
-21.1029020726
],
[
11.2182696076,
-12.3256082603,
-20.078913275
],
[
11.3676549638,
-11.303242739,
-21.9463540309
],
[
10.6065641321,
-10.6573153858,
-21.5021582805
],
[
11.8466182353,
-11.1973217677,
-23.2441822067
],
[
11.409746582,
-10.0991724791,
-23.8729779808
],
[
11.751502881,
-10.0290595512,
-24.7832594141
],
[
13.0231904573,
-13.3054602597,
-22.8086451366
],
[
13.7999647206,
-14.0401966227,
-23.0969757499
],
[
12.7890485303,
-12.1864063116,
-23.5829713406
],
[
13.1276490481,
-12.1044343902,
-24.6154531096
],
[
14.0028233887,
-12.4793401756,
-18.8121476771
],
[
14.7873744434,
-11.6184796385,
-18.9905102541
],
[
13.0623252455,
-12.4845185021,
-17.7916552514
],
[
12.4052981127,
-13.2383743892,
-17.867801241
],
[
12.8404761904,
-11.4303760643,
-16.8540096873
],
[
13.0971007804,
-10.4850829832,
-17.3719307997
],
[
11.3841938282,
-11.4075358566,
-16.4104849919
],
[
11.2193993987,
-12.131344927,
-15.6002528027
],
[
11.2215604908,
-10.3556030108,
-16.0098688465
],
[
10.3517413451,
-11.5312709254,
-17.5033467772
],
[
9.9085694941,
-10.3819659842,
-18.1693834565
],
[
10.3837997857,
-9.4185585318,
-17.9075474229
],
[
8.951171976,
-10.5620123839,
-19.1656885969
],
[
8.6102906075,
-9.7046139229,
-19.7942954226
],
[
8.3701235164,
-11.8055712332,
-19.4606039086
],
[
7.4437371363,
-11.7215394712,
-20.5187421813
],
[
6.8941028335,
-12.5361390361,
-20.5186921205
],
[
9.6595797887,
-12.7968831408,
-17.6388242425
],
[
9.9864195741,
-13.6028036541,
-16.9557400429
],
[
8.6251414694,
-12.9726630899,
-18.6494310379
],
[
8.1977083408,
-13.9678052159,
-18.8456769711
],
[
13.6813565312,
-11.4119011853,
-15.5243483046
],
[
13.8768018466,
-10.3710613979,
-14.9497024036
],
[
14.1295830909,
-12.6793889502,
-15.1624879352
],
[
13.9608861184,
-13.4229466889,
-15.8162249767
],
[
14.8243901034,
-13.0203796319,
-13.9239436853
],
[
14.4328689816,
-12.4458937573,
-13.088513738
],
[
14.5152053289,
-14.5114650029,
-13.7574726778
],
[
15.1045219266,
-15.1141894887,
-14.4692671133
],
[
14.8165622084,
-14.6852539169,
-12.729555042
],
[
12.9481033492,
-14.6225283679,
-13.8404090225
],
[
12.5925522259,
-15.318110925,
-14.8623741221
],
[
12.1896284173,
-14.030730554,
-13.0778418698
],
[
16.3425409918,
-12.6866447463,
-14.1195081791
],
[
16.8582958257,
-12.8015547809,
-15.2144848665
],
[
16.9563920865,
-12.1501527416,
-13.0727500066
],
[
16.3680724358,
-11.6266198439,
-11.8344098903
],
[
15.384154187,
-11.2340121867,
-12.0327231493
],
[
16.3577787244,
-12.4409054771,
-11.1031999295
],
[
18.3494748688,
-11.7452523572,
-13.2051276258
],
[
18.4149852746,
-11.0586231305,
-14.0284959889
],
[
18.6652254627,
-11.2420439615,
-11.812635758
],
[
19.5376300674,
-10.5601795565,
-11.7385538262
],
[
18.7065728581,
-12.1074528194,
-11.1386152371
],
[
17.3196025865,
-10.5279751437,
-11.3659415106
],
[
17.1992823727,
-9.5362558343,
-11.8531353587
],
[
17.3582243236,
-10.4610260949,
-10.2658674336
],
[
19.3927008764,
-12.8538204588,
-13.5526146409
],
[
19.5612082442,
-13.8015943553,
-12.8179787039
],
[
20.1040601819,
-12.4609765142,
-14.6338219465
],
[
19.5674447053,
-12.1602670313,
-15.4199483792
],
[
21.1671233814,
-13.454453552,
-15.0270235065
],
[
20.6794937305,
-14.4610910899,
-14.8937221673
],
[
21.3441598392,
-13.1231355359,
-16.5413420928
],
[
21.6723210523,
-12.0841343988,
-16.6250398451
],
[
22.1489501048,
-13.6940135679,
-17.0130530709
],
[
20.0948510933,
-13.3814125675,
-17.282507003
],
[
19.2075794654,
-13.040139938,
-16.7731477608
],
[
20.0455386164,
-12.8723498618,
-18.2246230629
],
[
19.9337729807,
-14.8953187829,
-17.4687995466
],
[
19.2120428082,
-15.5123354678,
-16.6318373115
],
[
20.6027991353,
-15.3856743565,
-18.383551104
],
[
22.3919631597,
-13.2976566587,
-14.0828975343
],
[
23.3064108981,
-14.0433706692,
-14.1901947214
],
[
22.3737810502,
-12.1411424191,
-13.3218527584
],
[
21.5595589294,
-11.6047212878,
-13.0774818454
],
[
23.4609221638,
-12.0315697,
-12.3213219883
],
[
24.3838904475,
-12.2557251867,
-12.8530427166
],
[
23.5730415804,
-10.6765454065,
-11.7811245024
],
[
24.1047486457,
-10.7451871509,
-10.8231134291
],
[
22.1681461843,
-10.4246349228,
-11.5430110489
],
[
22.0539360226,
-9.5690000144,
-11.1137025916
],
[
24.2486707968,
-9.6024911411,
-12.6071886622
],
[
23.8133495349,
-8.6433358067,
-12.2835401269
],
[
25.3456991069,
-9.5534689235,
-12.5732119575
],
[
23.9453327029,
-9.6909412128,
-13.635318033
],
[
23.2211748188,
-13.0391678501,
-11.1100014394
],
[
24.1567913146,
-13.7240622552,
-10.6204274649
],
[
22.0533641065,
-12.8527101003,
-10.3387709465
],
[
21.1887098613,
-12.5170450993,
-10.7610087017
],
[
21.8677440794,
-13.6918356885,
-9.1573556453
],
[
20.937112905,
-13.5137889341,
-8.6160681752
],
[
22.7701003501,
-13.5724376087,
-8.5158983465
],
[
21.822387909,
-15.235080893,
-9.4288818403
],
[
21.9532462901,
-16.0290289058,
-8.4770954183
],
[
21.8569351982,
-15.6554115447,
-10.7468686904
],
[
21.2388260562,
-15.2771961375,
-11.4447239297
],
[
21.9824279541,
-17.0991028258,
-10.9172109878
],
[
21.4191657567,
-17.5410247833,
-10.1141400032
],
[
21.6341951593,
-17.463725501,
-12.3247303236
],
[
22.5052097444,
-17.1689816507,
-13.0133104207
],
[
20.3830195014,
-16.8436443423,
-12.5146566681
],
[
20.3990008708,
-16.3482278337,
-13.3601760984
],
[
21.5357116591,
-19.0324784661,
-12.5453147511
],
[
22.5352654793,
-19.5267676555,
-12.5706885898
],
[
20.9280985608,
-19.5485016289,
-11.7868949
],
[
21.1427284682,
-19.1705641737,
-13.5695000361
],
[
23.4170526458,
-17.7312658613,
-10.6671462879
],
[
23.4588146977,
-18.8670971513,
-10.2213938048
],
[
24.5335220171,
-17.0153578771,
-11.1289602053
],
[
24.3952184688,
-16.035081399,
-11.2967800967
],
[
25.8231437713,
-17.6252494319,
-11.3733713515
],
[
25.6921450205,
-18.7296305093,
-11.386613094
],
[
26.3136063424,
-17.1789611343,
-12.8200795273
],
[
26.4084503321,
-16.0686838271,
-12.877180101
],
[
27.2955295695,
-17.6531003398,
-12.8936508242
],
[
25.3872848125,
-17.6223702851,
-13.9325603568
],
[
24.7434752096,
-16.8920586725,
-14.8962007803
],
[
24.8500159468,
-15.8236690956,
-14.9601212585
],
[
23.9190057479,
-17.7217920259,
-15.7046231878
],
[
23.0331704391,
-17.4872846227,
-16.0576351959
],
[
24.1507969547,
-19.0478315629,
-15.2884541597
],
[
25.1060907208,
-18.9952689102,
-14.2199522277
],
[
25.5779027806,
-20.2282426633,
-13.6150673651
],
[
26.431154306,
-20.1901496283,
-12.9196670356
],
[
24.8680332244,
-21.4158528825,
-13.8733355483
],
[
25.2190286556,
-22.3942556436,
-13.5446126909
],
[
23.5116621306,
-20.264395569,
-15.5547691368
],
[
22.7667396464,
-20.3391970321,
-16.3567755707
],
[
23.8662030889,
-21.435581415,
-14.9042891862
],
[
23.3563287348,
-22.3666192525,
-15.2215309871
],
[
26.8380802543,
-17.1390839283,
-10.2406663255
],
[
27.6150367523,
-16.1942607326,
-10.3491526478
],
[
28.2268234818,
-19.1800743126,
-7.7988883494
],
[
29.445664273,
-19.182641279,
-7.7377398975
],
[
27.4567648102,
-20.1635018901,
-7.7026317842
],
[
26.7123470654,
-17.912497506,
-9.1494405618
],
[
26.0797197499,
-18.6849375393,
-9.198067174
],
[
27.4628291061,
-17.7604020882,
-7.9174139375
],
[
28.112892461,
-16.8835638035,
-8.0693874689
],
[
26.5150605877,
-17.7316710904,
-6.6913042218
],
[
25.674069453,
-18.3926876381,
-6.8613144194
],
[
27.0521882076,
-18.123643288,
-5.8022792013
],
[
26.0282770201,
-16.3377215709,
-6.3466387279
],
[
24.670162362,
-15.99021693,
-6.5878485129
],
[
24.0270099214,
-16.7301478601,
-7.0721241593
],
[
24.2117844226,
-14.7032821601,
-6.3211649311
],
[
23.15442313,
-14.4385993883,
-6.468279367
],
[
25.0949328707,
-13.7211695323,
-5.7871067842
],
[
24.8221612963,
-12.4149054979,
-5.320998132
],
[
23.9032198294,
-12.1921089392,
-5.6001319657
],
[
26.9066622105,
-15.2969954375,
-5.9575047503
],
[
27.9561521946,
-15.6089981765,
-5.8463310516
],
[
26.4342830776,
-13.980651664,
-5.6233024651
],
[
27.1601316749,
-13.2606819959,
-5.190576256
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_139709",
"chig_aimd_train_dir59_file5903_ix20_1173220"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884506020029345137472842
|
4884506020029345137472842450883798293901950234409684401069887044685633221903100573143814970089933560264142990772588407348076348492012447083101540773606188
| 2025-04-16T21:44:51
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.539305
|
[
[
1.9288975258878878,
-2.337200490118733,
-2.527004288671844
],
[
-0.1615573186157633,
2.475422066950837,
3.0218756434401732
],
[
0.15365396746696522,
-1.2894203459748523,
2.598881017876853
],
[
-1.731703751636991,
-0.6500214858730722,
0.3552940386560258
],
[
0.8127038674074288,
0.8447780723346964,
-0.3092999580535372
],
[
0.179983108654789,
0.2970646195569863,
-0.2143476714534802
],
[
1.2020972911841998,
1.3677432457224998,
-0.014530850204487482
],
[
0.4429994487951226,
-0.7023113723413061,
-0.2326278288756421
],
[
0.040314114661830866,
-0.36904751670570773,
0.5035261946015466
],
[
-2.630541446468234,
1.1209502169209342,
0.06607565899084962
],
[
-0.2295094911136849,
-0.9885475718567753,
-0.2657416910653269
],
[
-0.41818134770981613,
-0.008598525869839805,
-0.39947634163879436
],
[
-0.2899719200881016,
-0.0289987550308234,
0.6816576582349512
],
[
0.2531958897022082,
1.033961666256402,
0.6598577760590024
],
[
-0.7541666712056222,
-1.6692025041224214,
-1.9251594161555623
],
[
1.0424311040320806,
0.23722703203415418,
0.17639680308167774
],
[
0.07089053415271364,
-0.17676966709867664,
-0.016991611217472842
],
[
3.314070328316814,
-0.19241558820080923,
1.1372649666801598
],
[
-0.8729121855745956,
-0.6741810714165891,
-0.9100299474307374
],
[
-1.1457679969118855,
0.01476614161716298,
0.12433519565194084
],
[
0.5815234448080859,
-0.002316216851562525,
0.12420971306642808
],
[
-1.499434378349448,
-0.7467496800437919,
-1.370989008962932
],
[
-0.03217591564594948,
0.18633758498994152,
0.6135650668217281
],
[
-0.014104983849790325,
-0.4278199498974179,
1.4680889133878832
],
[
0.1155906861383575,
0.2544189653121226,
0.9866561220199146
],
[
0.17292961807202675,
1.9938121974883147,
-1.2997296353572125
],
[
0.3668780508589746,
-0.9994147245851596,
1.1773755456168056
],
[
-0.45933251453828117,
-0.09921107259826571,
0.6618342560349121
],
[
0.4324705852966546,
-0.22051435112912413,
-0.40433976735560306
],
[
0.12541662511304405,
0.7642606940342821,
-0.6040482900093573
],
[
0.12753683018765724,
-0.0650346411591312,
-1.1680409708029769
],
[
-1.2739152954970292,
0.49182349177503654,
0.30184520565132106
],
[
-1.168319239878739,
-1.2827171339586887,
1.2442182554837415
],
[
1.72464332759307,
-1.4197327402581337,
0.7915594993573912
],
[
-0.17370182822690347,
1.2592389623383011,
-1.018951501092788
],
[
1.181284542853364,
0.8524383251241687,
-1.6092821912649367
],
[
0.3775229518708664,
-0.04780254659652941,
0.9045087871389178
],
[
0.06320407407736137,
-0.4396004337497399,
-0.3030156027390309
],
[
-1.8482248794188183,
0.007064307108706943,
0.9013914208234418
],
[
-0.3263824825117175,
0.08723874575333332,
-0.04944898783476537
],
[
0.906423984352362,
-0.3026906062711875,
-0.4147438176686545
],
[
0.7402831145673279,
0.1386619060384735,
-0.13487053546028263
],
[
0.426967844392035,
-1.2968294839306758,
-0.6853361478204972
],
[
1.074444948662869,
0.6542495937546771,
0.5913765516305793
],
[
-2.2001107246289555,
1.0929081788479256,
0.14938816909457808
],
[
0.5816584241673213,
-0.9269876831937484,
0.12953317991764193
],
[
-0.5301733879115004,
-0.8899470520112926,
-0.7162117837121039
],
[
-0.6317317309950595,
0.3106233674860007,
-0.09398566469772925
],
[
-0.6137157253815906,
-1.1693126078523903,
0.09631008033990092
],
[
0.5938551333802721,
0.5542880392932751,
-0.37671655060945
],
[
0.2724500269854789,
-0.1530347478877333,
0.7550806037011909
],
[
3.382220743925339,
-1.535744079049626,
0.6587163182803295
],
[
-0.7345271336198111,
0.19784914143532328,
-0.2586467629839267
],
[
-2.515469159002749,
1.880012673623625,
0.34939927147636896
],
[
2.0730784452398234,
-0.5086350316454932,
0.6305615543195765
],
[
-1.1410341953535426,
1.398974714024593,
-1.1204305828511356
],
[
0.31593763416759973,
-0.3259582352344888,
-1.270707048594509
],
[
-0.21556736196697318,
1.4264504423373552,
0.7466141401300046
],
[
0.32725743197566776,
-0.8399062192516359,
0.2514079791891702
],
[
0.14603861618557182,
-0.0542270269433682,
-0.5384064866361417
],
[
0.5868435075149083,
-0.27106189527135643,
0.4206247424162407
],
[
0.2885534068614829,
0.06307941599684513,
-0.08142252696057442
],
[
-0.19701098176527793,
1.320692103455093,
-0.5615191113812323
],
[
-0.2563797851353753,
-0.14334532843673103,
0.8642519633292226
],
[
0.11108855959948735,
0.018511402501735583,
-0.12435279597642139
],
[
0.4826758374140864,
-0.9639772957485471,
-0.33097477397817937
],
[
-0.22983878970165877,
-0.173475756031813,
0.22898325011935966
],
[
0.8106425858681128,
0.019133732342390068,
0.9898217177959802
],
[
-1.5748653281823068,
1.124950962787751,
1.865770381119956
],
[
0.09413837499609799,
-0.08625688819597048,
-0.41042723196539144
],
[
2.5228828249332076,
-1.0210733442928401,
-2.263203308215498
],
[
-2.9378289973528933,
0.5035757410932197,
0.48942748297623473
],
[
1.2186214624914073,
-1.4935353063285222,
1.3542217120850124
],
[
0.081095976722589,
-0.051400495921720496,
-0.14865360044998888
],
[
-0.04175894129873508,
0.9851178542045412,
0.05181217698088315
],
[
-0.0492853195112446,
-0.6578212786500773,
-0.19785334559446405
],
[
0.16689977901442216,
-0.2289403486481536,
-0.41667361923297797
],
[
-0.6764614699207276,
-0.8351268222948705,
-0.12695758957677233
],
[
0.8906089880243057,
-0.2769528610203857,
-0.6163555019398145
],
[
0.25755501768638167,
0.4029231045032341,
0.3693067976763023
],
[
-0.2987948664219001,
-1.5825030091270718,
0.08024596377279143
],
[
-2.1087961186988236,
1.3376523834826974,
-1.7078601909673454
],
[
2.0089944229668992,
0.6602697537222727,
2.334388487256083
],
[
-1.218237286701238,
0.1281353419021246,
-0.13673178610093353
],
[
-0.12429407380538082,
0.4340173321799131,
-0.19366011182518808
],
[
1.6298787451338088,
0.8301935313444443,
-0.7376258601358606
],
[
-1.271310210734848,
0.2342319019858381,
-0.009688486100461642
],
[
-2.1052941929126354,
-1.5469825991687778,
-0.007179052081294496
],
[
0.1514461988732642,
-0.13167878409997028,
0.2344426296803494
],
[
1.2182790752267558,
1.0883389000506247,
-1.2082057466571674
],
[
0.15529515962883705,
-0.8690612982528922,
0.23105716862634543
],
[
-0.7199378605695294,
0.18111384514736836,
-0.2943712637796805
],
[
0.6196695358266431,
-0.3908347455871552,
0.4343138682591136
],
[
0.29638297433707594,
0.7020854362031458,
-0.6296659214811091
],
[
0.812440651670415,
-0.4027605572888175,
0.30292271667283677
],
[
-0.21473940384554838,
0.062108524628050124,
0.21138048477747254
],
[
-0.7491051248294471,
-0.01522138266307344,
0.06888742239330188
],
[
0.8417277793646317,
1.2707143793419038,
0.27542016609687014
],
[
0.7166140169780388,
-1.2263926452171465,
1.0517878860580439
],
[
-1.4133522335111102,
1.8341369815983126,
0.22012980254296635
],
[
0.8085393797463489,
-1.4363122894570395,
-0.32825693883800605
],
[
0.6864511969490334,
0.5916404068351646,
0.06501981911716373
],
[
-0.24053210249042642,
0.21839517736604128,
0.4491945072252514
],
[
-0.5162149836348074,
-0.37908572353935455,
-0.5527568573228225
],
[
-1.1267534830939454,
0.01033036187969743,
-0.8614142565913346
],
[
-0.4200146059976637,
0.5606915559883208,
0.5768706161711358
],
[
1.0669215310491589,
-1.6310997309092767,
0.48891106257112577
],
[
-0.15893399406152978,
0.9181731560627857,
0.01555999570848346
],
[
0.15036727830195243,
0.7932854522655904,
-0.9443881645342076
],
[
-0.02599975280227605,
-0.4372412446773677,
0.4144463618446063
],
[
-0.5425339858601985,
-1.801682557416404,
0.18687097441537537
],
[
0.028821742243596286,
-0.209604315977504,
0.5630499858630228
],
[
-0.2059287298468468,
0.7215398275184471,
-0.4780284265640936
],
[
0.09145782761819382,
-0.7068986786818484,
0.5552198251792145
],
[
-0.924399477654318,
1.2948573822667775,
-0.4074716128495827
],
[
1.0107175969111204,
-0.37477194332999064,
-0.13729238691239173
],
[
-0.08451284515834234,
0.8283966682854041,
0.33538292055313723
],
[
0.3346304413742668,
-0.16770290674609975,
-0.7141609567872984
],
[
-1.5726150091442794,
1.2215420496688483,
-0.8256924660496291
],
[
0.5238036242196793,
0.27869784285083166,
0.5708889412667942
],
[
2.119887651074088,
-2.35064166853329,
0.9953240668566411
],
[
-0.45352350132054153,
0.17577527597691098,
0.02301371135689211
],
[
-2.33228031505637,
1.2531100547875977,
0.0255907520646368
],
[
-0.11011703964767516,
0.22067268329984552,
-0.42557990043647614
],
[
1.9434695768519548,
-0.5308017913335153,
1.282693217871512
],
[
-0.4163533874788274,
0.37402091723913394,
-0.8619201108152506
],
[
-0.25542425731512963,
-0.11946323916561351,
-0.6855444428170979
],
[
0.47923093036617354,
-1.4922334728040374,
-0.29082602018807996
],
[
-0.8707483933018484,
0.6983840563996762,
2.686963920689711
],
[
0.060482225257749406,
-0.29642474109348477,
0.3999951103865173
],
[
1.5156092942381716,
-0.21115830381058356,
-2.479197497099095
],
[
-1.3631637300017765,
0.41251038601679385,
0.49791450474956256
],
[
-0.6614755637077547,
-0.3162086541301252,
0.6809575909067023
],
[
0.7721116714283991,
0.9508740038353928,
0.6679428693339187
],
[
-0.7769252703762586,
-0.5244875143789367,
0.3445883991093891
],
[
0.05092465041431239,
-0.0015992158777906654,
0.2977589697730315
],
[
1.6040079579744566,
-0.17642846625045572,
-1.5990632899435337
],
[
-0.7822737771448921,
0.19603795974495722,
-0.24579633559654243
],
[
-0.6201216747745467,
-0.15818909325366712,
-0.9871450861365251
],
[
0.09211154851376602,
0.13766334613236894,
-0.6627635112619513
],
[
-0.1753647786130404,
0.3162280286369746,
2.0821424245887488
],
[
-0.189267271654869,
0.0019545475987740577,
-1.3889839012619847
],
[
-1.185006358407738,
3.0056379699318616,
-1.3496288001989492
],
[
0.6538646642091149,
-1.8681271184464474,
1.8194317526687653
],
[
2.536748223413608,
1.473467061519313,
-3.6289240486237664
],
[
0.3774343570402482,
2.074529258381653,
-0.8387093835812648
],
[
-2.0228108817695345,
-1.0477426876710176,
3.228364688378925
],
[
0.3809819408110468,
-1.1875889012577368,
1.2903686518932471
],
[
0.3679083936639557,
0.8998703995845306,
-1.3129591282364705
],
[
-0.3355834385356121,
-1.039033231864911,
-0.3948809834491275
],
[
0.20317922337447966,
-0.35829964236682266,
-0.18943049643279755
],
[
-0.9494202328159024,
-1.010987514812512,
-0.8542378004762671
],
[
0.207596455831231,
0.17225286545932356,
0.2776207019041659
],
[
0.24819745469363957,
0.12412622037068952,
-0.2345231508927341
],
[
-0.10956740502478479,
0.5077881969855832,
1.694783291377496
],
[
1.4361514103005864,
1.5547749360260124,
1.1651235074926514
],
[
-0.20147102045338422,
0.010097758951961138,
-0.4138428894944667
],
[
-0.4637030386509216,
-1.078870725494832,
-1.2905229105194806
],
[
-0.4196940994085144,
-0.09186675488509081,
-0.2819516524981112
],
[
-0.2843648779408506,
0.2023967844595964,
-1.0343039773291727
],
[
-0.5835956870936927,
0.006176288016049141,
-0.08115798058678413
],
[
0.4726260031551914,
-1.0865717300560143,
0.868418404767819
],
[
0.8090614029758405,
0.41761897271598913,
-0.16163216897530053
],
[
-0.09922637356062719,
0.04366247299099066,
0.3993709954789396
],
[
-0.05981392178040675,
0.14936997011960498,
0.07602222059750496
],
[
-0.18257238360169026,
-0.617605105929964,
-0.34035254414618316
]
] |
[] | null | null | null | null | null | null | 4.6664
| 1.421172
| null |
CO_7576657643349237818797911
|
7576657643349237818797911215970107406264886140073288827615019874204328775478604920874861718559808796459009765899879886386347261677322992636053006799299385
|
412704937304472998285553142405982165487869405186420417606513244474303888392524986652480555761180424390068606080528294361541568171537207133771976445514187
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.0864792209,
-17.9252626561,
-12.6325616198
],
[
14.0911820297,
-17.2736379273,
-11.9434756367
],
[
14.9532664392,
-19.5851371314,
-11.7999716193
],
[
13.1874036003,
-18.2978334892,
-12.7633762439
],
[
14.4064862586,
-17.2642407233,
-13.8800859112
],
[
14.3939641041,
-18.0593214773,
-14.6386487228
],
[
13.4093786068,
-16.1272006409,
-14.2659839678
],
[
13.4143290067,
-15.2877714829,
-13.5230492345
],
[
13.7473236062,
-15.6217108824,
-15.2037885716
],
[
12.0117596898,
-16.5388633171,
-14.4560544681
],
[
11.6982637105,
-17.7348106968,
-15.0616841263
],
[
12.5348613417,
-18.4154438748,
-15.2476684395
],
[
10.3756666959,
-18.1156106948,
-15.3491898939
],
[
10.1119358995,
-19.0768027409,
-15.8611416811
],
[
9.3606511502,
-17.2689858663,
-14.8544966605
],
[
8.0502342442,
-17.7318137916,
-15.0708920592
],
[
7.4416017519,
-17.0152548598,
-14.8258421781
],
[
10.9137423678,
-15.630979848,
-14.142795256
],
[
11.251927041,
-14.7204448824,
-13.5706724539
],
[
9.6177757979,
-16.0101417569,
-14.3284596333
],
[
8.7388615819,
-15.3958512534,
-14.0803020005
],
[
15.8550662562,
-16.6508185488,
-13.8168755533
],
[
16.4894942323,
-16.5555710496,
-12.7827871283
],
[
16.3370099211,
-16.2228469481,
-15.0248057034
],
[
15.8998648461,
-16.3981830953,
-15.9401223635
],
[
17.5703289064,
-15.4954020085,
-14.9344428205
],
[
18.2953100988,
-15.9332295775,
-14.3015756302
],
[
18.1672698537,
-15.5018514629,
-16.3459912355
],
[
17.9441436715,
-16.518349005,
-16.6811736231
],
[
17.5374116089,
-14.8640667669,
-16.9456026657
],
[
19.645698598,
-15.2662943113,
-16.3615219641
],
[
20.412194239,
-16.2127638209,
-15.7085954442
],
[
19.9376807395,
-16.8879705309,
-15.0782015041
],
[
21.7435131752,
-16.4119035831,
-15.8290612625
],
[
22.203210465,
-17.2600188068,
-15.232588223
],
[
22.3591013,
-15.5905596107,
-16.7290957873
],
[
23.6404849245,
-15.8025160831,
-17.2364061507
],
[
24.1717349463,
-15.0670772898,
-16.8697056862
],
[
20.3337248256,
-14.39150202,
-17.2152094934
],
[
19.8375775316,
-13.6171380066,
-17.7844835213
],
[
21.6697066908,
-14.5412706914,
-17.3450078929
],
[
22.1341482963,
-13.9246313141,
-18.091335559
],
[
17.3464722847,
-13.9943718305,
-14.4568270157
],
[
16.2388972224,
-13.4986002521,
-14.6742149573
],
[
18.5590112298,
-13.4873485123,
-14.0366437489
],
[
19.2598516058,
-14.1431860737,
-13.7634945064
],
[
18.8623617311,
-12.1451963586,
-13.4458276657
],
[
17.9899179882,
-11.5201414398,
-13.4805708195
],
[
19.4016718479,
-12.2332436905,
-12.0360396147
],
[
18.8427914107,
-13.0538947206,
-11.5062561112
],
[
20.4411771586,
-12.5006173245,
-12.1894351411
],
[
19.1149622521,
-10.9414514657,
-11.2519451022
],
[
20.1429699933,
-10.5201548388,
-10.5861150188
],
[
17.9561739799,
-10.6235642375,
-11.2819647229
],
[
19.996366848,
-11.7062713376,
-14.3276812863
],
[
21.0818705104,
-12.3236635625,
-14.1601826765
],
[
19.8623093223,
-10.6490163664,
-15.1821824806
],
[
18.5892483703,
-10.2139497492,
-15.8758692942
],
[
17.7249542222,
-10.8738067558,
-15.8436106631
],
[
18.248209715,
-9.3232114126,
-15.310598277
],
[
21.041344844,
-10.443736007,
-16.0906409828
],
[
21.3052231524,
-11.4352793584,
-16.4755569247
],
[
20.503061631,
-9.5237400382,
-17.1845711386
],
[
21.0494578264,
-9.5657673555,
-18.1593820739
],
[
20.5717692816,
-8.4919893142,
-16.8089023981
],
[
19.0018584271,
-9.8859603764,
-17.3274461
],
[
19.0091431933,
-10.8183034781,
-17.9144723952
],
[
18.3100379957,
-9.2320443578,
-17.9239263423
],
[
22.354465183,
-9.8825016392,
-15.3487398346
],
[
23.4852597552,
-10.1377321821,
-15.6976326631
],
[
22.0260577448,
-9.0589829269,
-14.2302502899
],
[
21.0847525179,
-8.9159439621,
-14.1184707099
],
[
22.9114541445,
-8.0994233956,
-13.5528999855
],
[
23.6028409153,
-7.6524165117,
-14.2695974523
],
[
22.1698784465,
-6.9639508581,
-12.8053613209
],
[
21.507044458,
-7.2741049174,
-11.988054845
],
[
22.8816192734,
-6.3220478348,
-12.2567936929
],
[
21.3445122255,
-6.0009562039,
-13.6968259963
],
[
21.8259573045,
-5.6588223876,
-14.599516478
],
[
20.4325036342,
-6.5201507588,
-14.0781270103
],
[
20.9683899065,
-4.6292362301,
-13.0307706991
],
[
20.0440977787,
-4.0391098875,
-13.5590725131
],
[
21.6258985244,
-4.3150615402,
-12.054299196
],
[
23.8957645387,
-9.0649658535,
-12.6289844724
],
[
25.1132419112,
-9.0563365637,
-12.6878394636
],
[
23.2403915264,
-10.0237590668,
-11.8278247276
],
[
22.2759909801,
-9.952850648,
-11.5975226145
],
[
24.0480858038,
-10.8983888565,
-10.9918004595
],
[
24.9867610903,
-10.4018859703,
-10.7584085014
],
[
23.1812726905,
-11.3973641586,
-9.6906462125
],
[
23.9574619702,
-11.8618436484,
-9.1002262988
],
[
22.2193371058,
-12.3434412899,
-10.0943816809
],
[
21.403810232,
-11.7939524127,
-10.3868877477
],
[
22.6135495898,
-10.2922434553,
-8.8079061528
],
[
21.7356693224,
-9.7506852539,
-9.2462765622
],
[
22.3292635453,
-10.7608099079,
-7.8674933918
],
[
23.4811757755,
-9.618402621,
-8.6195836222
],
[
24.3755643229,
-12.2705371439,
-11.728104549
],
[
25.1557688114,
-13.0374283303,
-11.1992836077
],
[
23.8564558408,
-12.5258651437,
-12.9447676319
],
[
23.1533193971,
-11.7872011093,
-13.2185702544
],
[
24.057386418,
-13.7811721923,
-13.6466461197
],
[
25.0937110218,
-13.9343914932,
-14.0039228777
],
[
23.436194787,
-13.6597143899,
-14.5186194546
],
[
23.6330882512,
-15.0506250252,
-12.906227212
],
[
24.1819535074,
-16.1276322059,
-13.1439690043
],
[
22.4053172283,
-14.8836500164,
-12.2599782382
],
[
22.1943503613,
-13.9569363872,
-11.9446591993
],
[
21.9446760307,
-15.9656287671,
-11.3532813279
],
[
22.7426670436,
-16.7003010779,
-11.4629458258
],
[
21.8407863421,
-15.4557960364,
-9.880896805
],
[
21.19348511,
-14.5616086535,
-9.9462002522
],
[
23.1288447805,
-15.1580584916,
-9.3966320821
],
[
23.3647644743,
-14.3040649328,
-9.8501144518
],
[
21.20903183,
-16.6252757567,
-8.9899123143
],
[
20.0855761088,
-16.5468781507,
-9.1031582095
],
[
21.5440109648,
-17.6477874293,
-9.2970555026
],
[
21.366484098,
-16.4328629574,
-7.9047857389
],
[
20.6271019332,
-16.52248023,
-11.9201203918
],
[
19.6716357512,
-15.8431210809,
-12.3197774374
],
[
20.579691463,
-17.8591026874,
-12.0309839292
],
[
21.4647915494,
-18.3151481438,
-11.7830501324
],
[
19.5232827743,
-18.8197777368,
-12.2429803135
],
[
18.7797873401,
-18.3190577691,
-12.8619782125
],
[
19.9977174499,
-20.0746918012,
-12.9004690192
],
[
20.6972092318,
-20.5398606325,
-12.1338562906
],
[
19.1728648829,
-20.7856165832,
-12.8827595844
],
[
20.710051526,
-19.8692469213,
-14.2032434721
],
[
22.0383749713,
-20.1786455664,
-14.4930074977
],
[
22.8730719975,
-20.3022066271,
-13.8268688224
],
[
22.2835390774,
-20.1032998141,
-15.7933643722
],
[
23.2129197111,
-20.297986382,
-16.2252517801
],
[
21.1191657173,
-19.8203742084,
-16.4578430218
],
[
20.097548185,
-19.708033046,
-15.4867308779
],
[
18.819328068,
-19.314632761,
-15.8700555296
],
[
18.0338652979,
-19.1105965618,
-15.15100125
],
[
18.5041140721,
-19.3115359074,
-17.1957947168
],
[
17.5160795661,
-19.0907315134,
-17.5245082065
],
[
20.8398726678,
-19.7770149518,
-17.7999140948
],
[
21.6508342391,
-20.0003650215,
-18.4699259872
],
[
19.5201478569,
-19.5696361077,
-18.1881551838
],
[
19.231894074,
-19.5687490297,
-19.1981767454
],
[
18.7057191721,
-19.2575548327,
-10.9674277579
],
[
19.1291603423,
-20.064881446,
-10.2034877939
],
[
15.2881184223,
-19.6057555111,
-9.7683508677
],
[
14.8882361016,
-20.2321403357,
-10.9509584715
],
[
14.7461573492,
-19.8148910313,
-8.7561987764
],
[
17.4613298083,
-18.605514138,
-10.8635803763
],
[
17.2552230228,
-17.8051411713,
-11.4091278062
],
[
16.587114989,
-18.5985725619,
-9.6817861018
],
[
17.1141940601,
-18.9919483817,
-8.8092499188
],
[
16.157650864,
-17.1536367748,
-9.3047622775
],
[
15.6928247331,
-16.7211404129,
-10.2100015878
],
[
15.3519991023,
-17.2764655992,
-8.5544834698
],
[
17.2266918318,
-16.2653835932,
-8.7524618107
],
[
17.3347865796,
-14.9427453135,
-9.146642506
],
[
16.8479552785,
-14.5663548736,
-10.0286869282
],
[
18.1213701521,
-14.0092407323,
-8.3730935255
],
[
18.3279826476,
-12.9983252586,
-8.7312504127
],
[
18.7958846859,
-14.3947560112,
-7.2184000023
],
[
19.6462183288,
-13.4809141061,
-6.6328716785
],
[
19.5278362031,
-12.6448215039,
-7.1704887647
],
[
17.83271358,
-16.6103485409,
-7.5115736225
],
[
17.7618810083,
-17.6513657424,
-7.2102683137
],
[
18.6156331109,
-15.7104822077,
-6.7585946408
],
[
19.0966710993,
-15.9048069235,
-5.7951489711
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_64222",
"chig_aimd_test_126458"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884578329560181587913671
|
4884578329560181587913671971724225106445913034763081898983832065034172165650361712595567712942817719159818762650083236343241869635373129798695385361045774
| 2025-04-16T20:52:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.898274
|
[
[
-0.523228185039422,
0.8017897151731032,
2.957915881961529
],
[
-0.5581847397044891,
-1.3393837351298836,
-1.1931647945314057
],
[
0.21600451560459327,
-0.29412598578833404,
0.6168766788952006
],
[
1.281080554126748,
0.6492610392003738,
-0.9231188309149918
],
[
-0.7017162756557849,
1.1239911219628205,
-1.486577227028577
],
[
-0.34786222817336676,
0.14731080290498305,
-0.3725870105314413
],
[
2.024870008167077,
-1.3678627554087803,
0.2898939349768943
],
[
-0.40238470274049454,
0.13594542602532417,
0.1511260678012419
],
[
0.006751359842595106,
0.4031768261876639,
0.12704265781176172
],
[
-3.03154941906535,
1.198615874619658,
-0.034702457463510146
],
[
-0.4486696186368115,
-0.38857064398210656,
0.8137603059316072
],
[
-0.17652365984218477,
-0.1893935488128537,
-0.717992192046015
],
[
0.20736868020337546,
0.13068551136617024,
-1.9002790608613092
],
[
0.31560376406677376,
-0.00428549125245297,
0.5300302043193788
],
[
-0.5421260055495353,
-0.14290816663569517,
-0.7923651060463357
],
[
0.9404458496766009,
-0.24737898790366003,
0.03203037826893675
],
[
0.09162261977195739,
-0.15286144129128273,
0.10005641063194427
],
[
1.1322708283494443,
-0.8527923996791178,
0.94048023670512
],
[
-0.2491107232313894,
0.14623598581068376,
-0.4202722243525723
],
[
1.4286286267121704,
0.5301880521274288,
0.101550938865422
],
[
-0.5249781411112333,
-0.30563052169612154,
0.45540123389770737
],
[
0.36253624292200565,
-0.865612970733756,
1.605392984869434
],
[
-0.13998684747197018,
-0.2595569593561944,
0.23986270239422697
],
[
0.30677994968976097,
0.4067393217980038,
-1.0528295134248093
],
[
-0.6497372520614932,
-0.11259492478588566,
-0.2212143830825712
],
[
-0.3562227931935621,
0.9413079390395162,
-1.7064538303457253
],
[
0.15021668504941638,
-0.38037091185900823,
0.35414055344473006
],
[
0.5421695029500951,
-1.0943278186259258,
0.5128191496004509
],
[
0.2574447598713495,
0.3013357976203905,
-0.08546189666871419
],
[
-0.32867720508945936,
0.842813157197847,
0.9250120930301616
],
[
0.01618770524015496,
0.3588576063949751,
-0.9492718600124659
],
[
0.8363025201605779,
-1.1080173145436485,
1.02391299392369
],
[
0.08724838402626316,
0.19141969773167367,
-0.06553330341372075
],
[
-1.1486351463694517,
0.484864204289552,
2.304199394633871
],
[
0.3655825902410968,
-0.016596697814378406,
-0.4869189687019152
],
[
1.5765108605602494,
-1.294003761087193,
0.981179691804442
],
[
-0.39164599863869964,
0.3419950043586438,
-0.5150357755003029
],
[
0.15947221622912153,
0.0233986300178998,
-0.24637837081677202
],
[
-0.002558373696931972,
-0.20010026320923832,
-0.7590226518872145
],
[
-0.679697328216647,
0.1203998169766318,
0.07430161744779819
],
[
-1.394719726735873,
0.8976464048413433,
-1.2545571481329576
],
[
0.9296873792239979,
-0.14594027695761835,
0.046083208776272776
],
[
1.4612097362228544,
0.44177703170075,
1.2390854316030144
],
[
-1.4613822781793577,
0.7120089279967297,
-1.680222897771202
],
[
-0.7276971845732391,
-2.025932016861975,
0.12741745655830694
],
[
1.2348877650989551,
0.8232942014269259,
0.5708100091993534
],
[
1.3673454860084273,
0.7919117670763083,
1.5236580358224978
],
[
-0.2977702244022912,
0.4491761340974077,
-0.18567762452355394
],
[
-0.726320541506296,
-0.21888048971464724,
-1.2544895387232415
],
[
0.4563452730707735,
0.05282253030169071,
0.24032455308580278
],
[
-0.43882696642882885,
0.43778894729185036,
-0.08852737087104186
],
[
0.5059134086803851,
-1.5630890376045712,
0.48106021579166164
],
[
-0.5671461457337955,
1.0441864996599584,
-0.9959117348337777
],
[
-0.08528995336270342,
0.07752510272649216,
0.6623022809899768
],
[
-0.7658711482145009,
-1.7080912401249397,
0.17416752932960167
],
[
0.17052627852583002,
0.7266771140664822,
-0.3148192951824931
],
[
2.3600187992337225,
-0.16003551368893473,
1.8052076618612076
],
[
-2.3892119415217494,
-0.4590043615496589,
1.0804211731265898
],
[
-0.5221374601688529,
-0.05017258756964813,
-0.19702358607928444
],
[
0.35781089049902315,
0.5269607708603844,
-0.7536342477843921
],
[
1.0415400481487427,
1.7433755885883337,
-0.9724053123524197
],
[
-0.14197405417625067,
-0.6111867372604264,
0.5693602164844996
],
[
0.03106479312041649,
-0.1309931469697301,
0.2090834954912748
],
[
0.4140059673309108,
0.23228262795367557,
-0.13093850106431595
],
[
-0.3569472392025502,
-0.07642588790348342,
0.36585446192000487
],
[
0.31501046877500727,
0.24278314263018339,
-2.0616034391281497
],
[
0.18901440168682176,
0.33018566827372015,
0.2735991502115949
],
[
0.32422252432326126,
0.05812550425808961,
0.4104369845261426
],
[
0.9393925377406768,
1.9168437635280002,
-0.3821267238210919
],
[
-0.9847236673454537,
-0.5767089995861212,
0.5176357499641889
],
[
-2.992129636537735,
-0.13230725555045048,
0.8207708378992529
],
[
2.0971866203117244,
-0.9932633975735107,
-1.0739676500674473
],
[
-1.2695847313047655,
-0.8954245244228501,
-0.8193801918530618
],
[
0.5857539500127995,
0.29594875136573073,
-0.016969213525636188
],
[
-0.42082135828595973,
-1.4572249743241883,
-0.9329539618958773
],
[
0.16840946671105406,
0.5691854486366196,
-0.3202931239894618
],
[
0.30016176781264636,
0.7079419169626664,
0.43951115591333245
],
[
-0.512205973670055,
-0.6821052610448046,
-0.4674875655655274
],
[
0.5129821022645192,
-0.007797213137610046,
-0.0008438822245262794
],
[
0.17733089921429063,
0.2669588808524443,
1.1088313186663201
],
[
2.5779524687716515,
-1.2133332398273724,
0.24231864971302464
],
[
-1.8437736844311698,
0.5958597281602221,
-0.4160582364591755
],
[
-1.0094018719740703,
1.2266221787005394,
0.2779121875501203
],
[
0.08904315180857933,
0.553377140867248,
-1.2085170911726422
],
[
0.7609995536396077,
-0.33567126056286717,
0.7251095613574695
],
[
-0.22275993538598318,
-0.6153857670549255,
0.13097832764890124
],
[
0.18405996748945455,
-0.06452232150989602,
0.1356574751384143
],
[
0.3380267924249577,
0.3189386881346533,
0.4065358513801452
],
[
0.32302301921592114,
0.02543616418063237,
0.5933390776077356
],
[
-0.07629783928426856,
1.1498904701929438,
0.007139516658539692
],
[
0.036104227524308,
-0.11051614088307875,
0.22860371931278478
],
[
0.29469564254906117,
-0.3303381091793673,
-1.17215436092338
],
[
-0.2852042430752968,
-0.2345883657004801,
0.9957734574545563
],
[
0.6186728779964216,
-1.6637856668423423,
-0.05782904437076994
],
[
-0.502371626377087,
0.642528082418147,
0.299787469755604
],
[
-0.45301099935502,
0.6246555270683828,
-0.47246952135871967
],
[
0.4086981007673047,
-0.022879436772554874,
0.027129656626443056
],
[
-0.02153352080271063,
1.9250281865253214,
0.11852166534412115
],
[
-0.15774883751804028,
-0.778885660259612,
-0.03407104990447793
],
[
-0.009171684735948257,
-0.580290447926827,
-0.22564880497187415
],
[
0.04877316040918698,
-0.7104757949698992,
-0.040592070806653974
],
[
0.1726065971508087,
1.3444412514997883,
-0.26276861040310634
],
[
0.38287111305489735,
-0.17295765940532487,
-0.25555280118157014
],
[
0.037898978979792566,
0.03622793864859058,
-0.029789017219188658
],
[
-0.2646158226897073,
0.15156783921107034,
0.07178017232283988
],
[
0.46615424846741244,
-1.5721781711587373,
-0.6014043909261508
],
[
0.2602548035142051,
1.2652298564602276,
-0.740667339337992
],
[
0.07388471724479606,
0.12330523108522552,
-0.17241622901532083
],
[
0.6415702633991981,
-0.8049218763191608,
-1.607410913228536
],
[
-0.5280368723321042,
0.5184687177017808,
0.3454723473786977
],
[
0.015414956299834979,
0.0898259471926195,
1.7099936806406157
],
[
0.34916138953974396,
-0.40296331204722363,
0.21626974226303416
],
[
-0.7004932952857216,
-0.473790030057433,
-0.07582787143624173
],
[
0.2836028693345944,
0.4444770515464932,
0.3580840465553516
],
[
-0.4937748991798634,
0.3019528593367107,
0.05792133450761018
],
[
0.4841156163388831,
-0.553377168078634,
0.07802838003215143
],
[
0.24912074518486219,
0.30795847209733773,
0.4237633771510335
],
[
-0.7269701806939646,
-0.12395895470193634,
0.26129300224633134
],
[
-2.2692103196413664,
-0.3053358985773585,
0.6715470827201726
],
[
0.6073200020275024,
0.3496910183516292,
-0.5558120673903418
],
[
0.41225068054857733,
-1.0100754599025787,
-0.6354357122070332
],
[
0.6409844294694795,
0.04323964886925103,
0.11316619790294263
],
[
0.7904505945598193,
-0.3937442141922665,
0.5921479209536279
],
[
0.15882263690650225,
-0.6676372773054492,
-0.006884627605649445
],
[
0.7689407939223061,
1.2258275382001627,
2.015507873661483
],
[
-0.02638770009054825,
0.40843338568292104,
-0.36945454733899885
],
[
-0.4348742976388399,
0.2798698916696732,
0.4474334489079422
],
[
-0.2804030062601082,
-0.7829127902863181,
-1.0463381338854294
],
[
-1.1183760361298607,
-1.1291734515181417,
0.8320781484022743
],
[
0.41582852338063503,
0.9709618517270938,
-0.3275860910960701
],
[
1.9540666375260771,
-1.406283828367668,
0.6398266475803306
],
[
-1.035644513608,
-0.0072564358208705914,
-0.5183610585741141
],
[
-1.0689276496667264,
-0.5310786644651747,
-1.6232953067543703
],
[
0.7980432352184368,
0.7706943391759339,
0.7439873297972214
],
[
-1.504441844817038,
1.3439238188311193,
-0.8703749959416835
],
[
0.5110526707750457,
-0.0018074401247877257,
0.3680199821157644
],
[
-0.3720013017740984,
-0.19667027888542124,
0.08941402123098263
],
[
-0.18213879193450078,
0.17482314141650257,
-0.35226108205999723
],
[
0.11932975643260957,
0.9364121290521997,
0.5567750592937739
],
[
-0.10220370464134475,
-0.10323117392396162,
-0.017039911427666095
],
[
0.6714897102338788,
-1.10763157954106,
0.10253011882240004
],
[
-0.09806837125925143,
-0.33080578582869086,
-0.2192025146991368
],
[
1.0515933328113853,
1.6371662536363807,
-2.18182963929853
],
[
0.30676635760244186,
-0.8646367813081022,
1.3283489303310647
],
[
0.5033270807265904,
0.23821579039901283,
1.1569338463035208
],
[
-0.3113702982632608,
-0.28089062069197185,
0.022803312920151704
],
[
-0.21232468177657762,
0.9400013979452492,
-1.088579141214418
],
[
-3.4457744516594495,
-0.03927634314846517,
0.41640292852822336
],
[
0.38739141952077033,
-0.0935580241606633,
0.5378995657258937
],
[
1.0482713885746395,
-0.17348911138007378,
-0.48148051469677816
],
[
0.3188002855830562,
-0.5439534569276053,
0.1577921988616701
],
[
-0.28181950040188386,
-0.6252562619530884,
-1.8456724051503766
],
[
-0.0659857580137023,
-0.22438738307677414,
0.16942045405715597
],
[
-0.42471186810685324,
0.04205211677176161,
0.04710115679491973
],
[
1.0057687165576408,
0.058334631923102676,
1.1391499728608099
],
[
0.4327929340966379,
0.9272459246893969,
-0.20342798986551444
],
[
-0.005638359731426437,
-0.11310311374672234,
0.49921329876222836
],
[
0.5322196868616713,
0.3807210108304591,
-0.2675930095500789
],
[
0.08704230947876203,
0.3175403385450787,
0.003440760032682731
],
[
-0.8604107578186668,
-1.0612075590393866,
0.28059057434397416
],
[
-0.42974088327103604,
-0.30089531603025965,
0.23544576109930612
],
[
0.14126018523301023,
0.21265088098768334,
-0.19865244059873283
],
[
-0.994798666694144,
-0.14573422417922602,
-0.3716530831094218
],
[
0.2322891396383512,
0.26099279807229475,
-0.26212774144515344
],
[
0.6354487791146021,
0.0933795528431453,
-0.12325278113866357
],
[
0.2995277479605558,
0.18464844092361754,
0.011242517471758846
]
] |
[] | null | null | null | null | null | null | 3.471065
| 1.173448
| null |
CO_3616027296637575327665537
|
3616027296637575327665537522596749472772628691766674243436931653425050432038635451981102320667429025654446364893674380761119483406749638788820930660859855
|
8758962924891536323680372792600887760618125106345885188309930451055395478702452306603542529202782955586074918180085235787776716049640805658131872531757182
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.8939937162,
-17.7752969729,
-12.5169803515
],
[
14.5385157833,
-17.452502453,
-11.6895411512
],
[
14.4109724832,
-18.493525299,
-13.0687250067
],
[
13.0123912815,
-18.2001788573,
-12.0925772482
],
[
13.7671307227,
-16.4605213243,
-13.2006037621
],
[
13.4729836814,
-16.6939223134,
-14.2172104797
],
[
12.8916379777,
-15.2420378823,
-12.6348836783
],
[
13.2226320442,
-15.1044465264,
-11.6004545154
],
[
13.3586947482,
-14.4418743417,
-13.2115930687
],
[
11.4543721997,
-15.2100926795,
-12.9217026759
],
[
11.0505470502,
-15.0807113684,
-14.2615580991
],
[
11.8475724577,
-15.0627268292,
-14.9895755527
],
[
9.7042353587,
-14.9074344794,
-14.5724557323
],
[
9.3791285617,
-14.8492709691,
-15.6267820187
],
[
8.7059136604,
-14.6574967919,
-13.6384398948
],
[
7.439555767,
-14.4237533831,
-14.1635294738
],
[
6.8966265628,
-13.9420559916,
-13.5210612155
],
[
10.4135224737,
-14.8934128821,
-11.9980803616
],
[
10.7081529285,
-14.8736065617,
-10.9345293636
],
[
9.0615793771,
-14.6439714881,
-12.306837386
],
[
8.4464541568,
-14.185694896,
-11.5559466043
],
[
15.2089152739,
-15.9582878196,
-13.2253181982
],
[
15.9017204137,
-16.2037211679,
-12.2294397684
],
[
15.6845628752,
-15.3778862509,
-14.2909918834
],
[
15.1786834135,
-14.882863973,
-15.014560824
],
[
17.0939610263,
-15.0922674684,
-14.4271709567
],
[
17.5915675457,
-15.2163681864,
-13.4792762825
],
[
17.6655848315,
-16.0238795281,
-15.5206301372
],
[
17.4007934436,
-17.0475555764,
-15.1653768049
],
[
17.267741249,
-16.0150086141,
-16.5642337424
],
[
19.1676498511,
-15.8829114996,
-15.5994591403
],
[
19.7188025696,
-15.6603984952,
-16.8885617141
],
[
19.03366269,
-15.6080602838,
-17.7306774374
],
[
21.1239223368,
-15.7760329064,
-17.1011689626
],
[
21.5651656822,
-15.6845425667,
-18.0695661485
],
[
21.8697455189,
-15.9166082468,
-15.9148924725
],
[
23.2388898929,
-16.1750544863,
-15.8271690067
],
[
23.7097090333,
-15.6656479693,
-16.4982780518
],
[
19.9839975443,
-15.9999306321,
-14.4523513421
],
[
19.6444834654,
-16.0991876277,
-13.4307580434
],
[
21.3487862436,
-16.0608088808,
-14.6070694283
],
[
21.9380936368,
-16.1323260742,
-13.7150356647
],
[
17.1080561467,
-13.6127598771,
-14.8942842562
],
[
16.2725355703,
-13.233246483,
-15.6750718585
],
[
18.0638325129,
-12.8938535624,
-14.2589337827
],
[
18.4974697059,
-13.5745924457,
-13.6554576748
],
[
18.654269761,
-11.5846284319,
-14.3991869134
],
[
18.060290834,
-10.9966082123,
-15.0733171316
],
[
18.8330162309,
-10.8807427141,
-12.9760352646
],
[
17.8052434484,
-10.8078346534,
-12.5779753487
],
[
19.5024763602,
-11.5241627237,
-12.3743395514
],
[
19.4253167316,
-9.4565223181,
-13.3282998562
],
[
18.8620493169,
-8.9013896708,
-14.2543194
],
[
20.4979820581,
-9.1436462591,
-12.7273350188
],
[
20.1071189432,
-11.8549986111,
-14.8809923432
],
[
20.8815957217,
-12.3795065312,
-14.0636752016
],
[
20.3698304621,
-11.8553065497,
-16.2072970523
],
[
19.5827496848,
-11.3995776535,
-17.3118204921
],
[
18.8354802378,
-12.1867135365,
-17.4455967919
],
[
19.020713797,
-10.5227579277,
-16.9746394687
],
[
21.7276626781,
-12.2452103319,
-16.587701768
],
[
22.0785907609,
-13.1528361782,
-16.1366482819
],
[
21.5779245598,
-12.4187319806,
-18.1175737284
],
[
21.1502142811,
-13.4281501907,
-18.2637707719
],
[
22.5206936606,
-12.2963371027,
-18.6791504675
],
[
20.4684178667,
-11.4303184242,
-18.4998217817
],
[
19.9051975269,
-11.8546984957,
-19.3562226566
],
[
20.8069213664,
-10.4499374745,
-18.8440752936
],
[
22.880751528,
-11.1735716306,
-16.266280407
],
[
24.0060904329,
-11.3629319425,
-16.7538862578
],
[
22.5957835188,
-9.9829287699,
-15.6038552018
],
[
21.592062176,
-9.7713226045,
-15.2388426478
],
[
23.4897326718,
-8.8545342778,
-15.0964532186
],
[
24.2980851763,
-8.8403365463,
-15.8119973414
],
[
22.633860678,
-7.5435956055,
-15.0726834741
],
[
21.6901882979,
-7.849405841,
-14.5621484844
],
[
23.1308835408,
-6.842899203,
-14.433383343
],
[
22.3994314466,
-6.9254411387,
-16.4781352442
],
[
23.3073296661,
-6.4239822631,
-16.7971120126
],
[
22.1386143477,
-7.6713119947,
-17.2890012242
],
[
21.2919330164,
-5.7808355331,
-16.4594701648
],
[
20.2213826764,
-6.1276710127,
-16.9450932293
],
[
21.8049444655,
-4.7519832555,
-15.9740343097
],
[
24.0271505724,
-9.3280656341,
-13.7473607129
],
[
25.2158595079,
-9.5925305035,
-13.6676833443
],
[
23.128155165,
-9.4270099486,
-12.7404684486
],
[
22.1260300836,
-9.2390923031,
-12.9131046253
],
[
23.6313218991,
-9.9224796623,
-11.4738820672
],
[
24.5901953525,
-9.4172575661,
-11.4031602555
],
[
22.7729878508,
-9.5801579827,
-10.241909583
],
[
23.3905233467,
-9.8479522211,
-9.38565321
],
[
21.5669028161,
-10.3445436628,
-10.1526020754
],
[
21.1685911017,
-10.1577333098,
-11.0545671388
],
[
22.2612750565,
-8.0925864493,
-10.12625898
],
[
21.5060052468,
-8.0806360623,
-10.9110227275
],
[
21.8919355829,
-8.104006239,
-9.0898839607
],
[
22.9662069994,
-7.2834097727,
-10.29222564
],
[
24.0497533283,
-11.4245990088,
-11.3830100538
],
[
25.0546150729,
-11.6920150545,
-10.7405409199
],
[
23.1999267324,
-12.2709046033,
-12.0154239781
],
[
22.539606559,
-11.7740065081,
-12.6255465553
],
[
23.7234212863,
-13.5942361507,
-12.3706092841
],
[
24.7802735852,
-13.5368105273,
-12.1187885282
],
[
23.5985875256,
-13.7930350189,
-13.4384606331
],
[
23.2263609078,
-14.781831115,
-11.6362692356
],
[
23.7024133724,
-15.8723945705,
-11.8965781943
],
[
22.2604325841,
-14.6479763811,
-10.7207829085
],
[
22.0526241721,
-13.7342876071,
-10.3370191133
],
[
21.815689572,
-15.7988919444,
-10.0360463257
],
[
22.67823059,
-16.4981835087,
-9.8984516495
],
[
21.1475269687,
-15.3344383342,
-8.8241552638
],
[
20.245887785,
-14.7574359298,
-9.1245698513
],
[
22.1037827329,
-14.4662948023,
-8.1605604993
],
[
21.5560372298,
-13.7240455812,
-7.8885701793
],
[
20.8695289668,
-16.5396244841,
-7.9422597946
],
[
20.1980300448,
-16.204116623,
-7.1310654509
],
[
20.3650099219,
-17.344325814,
-8.5208299639
],
[
21.8783131893,
-16.8570432513,
-7.6110261064
],
[
20.7644111359,
-16.4730469186,
-10.9027242358
],
[
19.6144938492,
-16.002994327,
-11.00749502
],
[
21.0536966558,
-17.6851187849,
-11.3604786484
],
[
21.957553726,
-18.0628490819,
-11.1569953813
],
[
20.2241420083,
-18.5887467706,
-12.1753074116
],
[
19.5394955422,
-17.9189047188,
-12.7253404877
],
[
21.2436657452,
-19.3709009031,
-13.0863311699
],
[
21.9201325207,
-18.647276956,
-13.5356631531
],
[
21.9274623672,
-19.981953737,
-12.4704752502
],
[
20.6257287184,
-20.2510917213,
-14.0280060388
],
[
19.6416252228,
-19.8879868225,
-14.8988953932
],
[
18.877649322,
-19.1401386481,
-14.7800595046
],
[
19.2186479557,
-21.012938658,
-15.5773327681
],
[
18.3160345138,
-21.1304410359,
-15.9538703612
],
[
19.9587431358,
-22.1104987115,
-15.0922809183
],
[
20.8829147502,
-21.6745323288,
-14.1618559109
],
[
21.7990497514,
-22.5782079958,
-13.5029234924
],
[
22.4607623529,
-22.1682286416,
-12.767861868
],
[
21.6675918164,
-23.9055228778,
-13.7919175325
],
[
22.2560178954,
-24.6524050977,
-13.2460696865
],
[
19.8669771394,
-23.4770847494,
-15.4526590401
],
[
19.1658073067,
-23.83642227,
-16.1938151826
],
[
20.6798873324,
-24.3109164252,
-14.7324839411
],
[
20.6041343174,
-25.3764537148,
-14.8873056849
],
[
19.4623878456,
-19.5700951793,
-11.1486133577
],
[
20.1247130105,
-20.2586261041,
-10.4154167705
],
[
16.0340427206,
-20.8303559047,
-11.4780702423
],
[
15.6509768508,
-20.2179416315,
-12.5328077789
],
[
15.8112821598,
-21.9608255157,
-10.9997380491
],
[
18.1553443807,
-19.3818000857,
-11.2835549234
],
[
17.8308655679,
-18.9528415161,
-12.1585146232
],
[
16.9196307522,
-19.8808012378,
-10.5312531651
],
[
17.2451480818,
-20.3897621444,
-9.6372774034
],
[
16.025934095,
-18.6914764038,
-10.0925770253
],
[
16.0088011501,
-18.0302361486,
-10.972741
],
[
15.0468418419,
-19.1580132405,
-9.9797826878
],
[
16.3287579132,
-17.8736718152,
-8.9206141627
],
[
15.7551464821,
-18.1381064987,
-7.6730348015
],
[
15.0162185889,
-18.9328618538,
-7.650998633
],
[
16.100237621,
-17.350018672,
-6.5568837623
],
[
15.7027543432,
-17.637762483,
-5.5823366448
],
[
16.9960001475,
-16.2478194784,
-6.7360474189
],
[
17.4659121804,
-15.4009678587,
-5.7552359605
],
[
17.1178424047,
-15.7222639939,
-4.9036743517
],
[
17.2729486756,
-16.8464550981,
-9.0414052874
],
[
17.7356076421,
-16.6958630753,
-10.0026132198
],
[
17.483860833,
-15.9774885811,
-7.9997070068
],
[
18.1056683555,
-15.1061619392,
-8.1279974828
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_197049",
"chig_aimd_train_dir66_file6677_ix36_1328036"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884705300110735798926528
|
4884705300110735798926528978996998282380717936071059802634852348785991470663373295470280454453722772797236541053959026603760392310207156596941093231112891
| 2025-04-16T19:02:23
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.097497
|
[
[
-1.004219275747166,
1.1985413181430897,
-1.157460032875074
],
[
0.13636562152717385,
-0.613005320447791,
0.30603434682813896
],
[
-0.15250023191091805,
0.2858879563605451,
0.796384965190696
],
[
0.1442064980547986,
-0.5050421599649342,
-0.0015589076516727702
],
[
1.557026046915373,
-0.020348026838034446,
1.1049134069797002
],
[
-0.18559399032860804,
0.0965137521220161,
-0.058873890844501967
],
[
-0.18577769439565855,
-1.530094812994681,
0.025184777233123457
],
[
-0.5310944525113461,
0.3054654220536959,
-0.06216015279075415
],
[
0.4109893239608038,
-0.33505115117131234,
-0.2960819973596762
],
[
0.3844866829756886,
0.06732878413435076,
0.04284847975287354
],
[
0.008825819856162744,
0.33250666072352997,
-0.4214585945238784
],
[
0.10906058479666514,
-0.34124630484129215,
0.21412918851395196
],
[
-1.444126379096262,
0.9765152411845206,
-1.6052201408665456
],
[
0.6794531250750485,
0.1954110094109558,
0.7489006475903057
],
[
0.4911846827190057,
-1.2922429993739915,
1.1516240150778436
],
[
0.0658585583897314,
0.11906463589857416,
-0.25272903211560394
],
[
-0.10021637004354993,
-0.18016023300869882,
-0.08007996887576559
],
[
0.1836292956039855,
0.6019500690135133,
0.30558528004571744
],
[
0.30697980915669415,
-0.41555437955099395,
0.5091170949546078
],
[
-0.8512467031553597,
1.1344660933112671,
-1.78164923297888
],
[
0.6552348826678176,
0.504196114435219,
0.46350880921975696
],
[
-0.05991044600891239,
-1.1079453948503861,
0.21059101444044057
],
[
-0.5072963049238365,
0.402481289555188,
-0.13987660870490826
],
[
1.4972806651740844,
-0.5505291155717796,
-0.4507009431612533
],
[
-0.7951497859562778,
1.081179690512019,
-0.1952071308223068
],
[
0.2578909204777437,
-0.5128949006568655,
0.06427993881002257
],
[
-0.22416024963762876,
-0.11864965681942537,
-0.3348318110731243
],
[
-0.04230339759486503,
-0.048521025148562394,
0.5943267720074008
],
[
0.2850887252993462,
-0.24080242039919247,
-0.26685778783222514
],
[
-0.2281419393708127,
0.06630866192596047,
-0.42950397005975355
],
[
-1.3213307002623127,
0.817002950747201,
-0.039484466713333936
],
[
-0.7354617794224216,
-1.0465648537115073,
0.7887272131275994
],
[
-0.3892307268997312,
0.11270501661146305,
-0.0801936662099912
],
[
0.37057762654755094,
-0.7209436532620392,
1.018224461838712
],
[
0.5011497616738506,
0.45592537417303153,
-0.30111893103719206
],
[
0.9257814840854464,
1.0426140815551244,
-1.0416759145991623
],
[
-1.2656077219299777,
-0.4125882405133482,
0.09610865077599415
],
[
-0.2427920080997501,
0.3101629426710526,
0.13506223423254707
],
[
0.6259660546307022,
0.6227372658528721,
0.6308499678000488
],
[
-0.5302782224972978,
0.037963279484968145,
-0.3284169499512451
],
[
0.6841122232153388,
-0.8710988732327039,
0.14897517644660904
],
[
0.027536349838547438,
0.05393532360632558,
-0.2691838824169145
],
[
0.4342852908615109,
-1.1787294426861707,
0.8595654442752356
],
[
-0.49426892189313576,
1.8364821214320806,
-0.4199595818539839
],
[
-0.8672364455621875,
2.548789395065181,
-0.9096016674260998
],
[
0.6592740401271463,
-1.0504447021113565,
0.4966413792373335
],
[
-1.2905403176431205,
-1.4213658207058315,
-0.0873213540790261
],
[
0.42393789737530074,
-0.06676810713101168,
0.35354147301229477
],
[
0.3893638939806573,
1.047712624531738,
0.07462701392301618
],
[
-0.3811725892238107,
-0.295194672157362,
-0.19383822939468778
],
[
0.18034908274884653,
0.2165908420603989,
-0.24948866489302043
],
[
0.4437171844763172,
0.021387036469464254,
-0.5093109216572594
],
[
-0.922817045759427,
-0.7153762227294239,
0.3954186287353355
],
[
0.4320879333441027,
-0.053210670790803674,
0.04950933996782881
],
[
1.0075401179227779,
1.3081690099936116,
-0.5589500381673156
],
[
-1.3987438635101164,
0.24664410632813158,
-1.025541453878041
],
[
0.11937004833189586,
-1.1170092898440147,
1.348247147515839
],
[
0.5563378539545205,
-0.8216645659406985,
0.4726273283496908
],
[
-0.3563723088752116,
0.2845018328467112,
0.00374407174700334
],
[
-0.45682263425238323,
0.29681453331372937,
0.3194076001809024
],
[
0.9035247989300292,
-0.004822959664651863,
-0.33532858757866235
],
[
-0.01574257050301395,
0.28274360995582576,
-0.4758008752927528
],
[
1.1493921589652338,
0.4941324105328673,
1.9636990572867739
],
[
0.1522590764445543,
-0.39523200216542603,
-0.4735444826733649
],
[
0.35177947318102915,
0.05314300151603828,
-0.09935596234429105
],
[
-1.1799934197304185,
-0.873109223220798,
-1.728028418572224
],
[
-0.293151905245097,
0.4493052031435985,
0.4061352943355893
],
[
-0.33902436455774965,
0.16048085523260955,
-0.40566731563988084
],
[
-1.3949383538957474,
-0.1835887533599478,
0.7462743488315797
],
[
0.2650504538318429,
0.09556298357318611,
-0.043583676980479893
],
[
0.960885657798557,
1.283717639478894,
0.6662063747347736
],
[
-1.3443353393431043,
-0.6485779490558655,
-0.6568646161150344
],
[
1.3635304170341478,
0.36739992170470437,
-0.666207754352045
],
[
-0.22416998042927105,
-0.2093259380561975,
-0.2326986301809389
],
[
1.0964409514613114,
-0.9600274977597837,
0.29710967889110407
],
[
-0.005195440001107811,
0.7854284148958058,
-0.3826466300047507
],
[
-0.4186768235111022,
-0.5314034133094053,
0.3063097668717846
],
[
-0.5437780006316587,
1.5972255880363484,
-0.11745469329241269
],
[
-0.11265307279668114,
-0.1557015807270812,
0.03487871649534438
],
[
-0.7443957346055067,
-0.046749299967931646,
-0.16895097873521617
],
[
-0.34283880767015057,
0.03955968170544389,
-0.5883115590697843
],
[
0.37735240178782004,
-0.3115413027764537,
-0.5466987129814753
],
[
0.7400812659480763,
-0.6266411854447984,
1.0932495728969873
],
[
-1.0872879582264232,
0.5585540662413049,
1.3404814941437402
],
[
-0.4789686915179181,
-0.0718735373094281,
-0.4730386529396965
],
[
2.622317351991228,
0.9560924918804631,
-0.10773244058303341
],
[
-1.2503674627284194,
-0.021221838866048927,
-0.18150328361959472
],
[
0.21220531903178175,
-2.062667975760809,
-0.5752853434075439
],
[
-0.26398427363146776,
-0.4663366164554092,
-0.4143326808372123
],
[
0.03290497670600734,
1.0093779613291707,
0.5661142736489199
],
[
-0.3892388658252911,
0.6720149389646439,
0.014991968909779203
],
[
-0.9734387001114968,
-1.0167187497255783,
-0.4885208703435065
],
[
0.2134970108726952,
0.3463600861940794,
0.20274101665622046
],
[
-0.6354757183867662,
-0.2234427860702945,
-1.953590729432481
],
[
-0.008610183227612644,
0.4236928343539039,
1.1138541840572616
],
[
0.6661906329479587,
0.3290877187801615,
0.792932324666875
],
[
0.6272410550074284,
-1.061486415881087,
0.7259369888568667
],
[
1.4493333512827666,
0.4586463168534889,
0.20156467388066426
],
[
-0.743044653914595,
0.24352380390410341,
-0.24206463686676438
],
[
-1.1620779819574183,
0.8884861869834657,
-0.016431424019082205
],
[
0.2981204349404248,
-0.3817604531229267,
0.5238526319259091
],
[
0.3832205208571432,
0.74734499714154,
-0.8267438731885315
],
[
0.7562009699345564,
-0.1746453775950212,
-0.260384871218263
],
[
0.34334101556833907,
-0.4664370019795917,
0.8789915058165468
],
[
-0.599039128272418,
-1.0614480995284263,
-0.2598230567789881
],
[
0.868061051240854,
0.6488424573337155,
0.20978091787280215
],
[
-1.2952442302150542,
1.331531106004635,
0.34753459220107896
],
[
-0.09453645580452567,
-0.6135721689934804,
0.3001509267964543
],
[
1.3777246188552963,
-1.3676676388864313,
1.5200801902693015
],
[
-0.07259580096525706,
0.4734899292866632,
-0.4431233585625232
],
[
0.532845129684887,
-0.42692565313800424,
0.0632447550994678
],
[
0.014433400788857015,
-0.11087144267153753,
0.1538080546614668
],
[
-0.7846785915482113,
1.0636690329906857,
-0.15238938360880921
],
[
0.06697536809494348,
-0.5760085186448047,
0.2482514067087101
],
[
0.01689421894575303,
-0.5971981419509395,
-1.377004134824113
],
[
-0.5073264905143533,
-0.045133014387687895,
0.852893615150574
],
[
0.1808975880992169,
0.18141035673632147,
-0.11437051942560908
],
[
-0.1496004886551718,
0.010543633838802009,
0.2376870296303417
],
[
-1.4259217931353667,
2.75481995263967,
-0.41382406465761506
],
[
1.2531360770360527,
-1.9304173661526454,
0.7713272270343658
],
[
-0.2302020753107771,
-0.4206681935574444,
0.2544127366258616
],
[
0.2017133351247926,
0.2647850856741947,
0.06374435886801377
],
[
-0.46789018523314396,
-1.732808952964925,
-1.3720863516425823
],
[
0.2059959800662674,
0.23347169749447538,
0.17106323264283305
],
[
-0.1857720534753357,
0.8782520500070276,
-0.2953411428849154
],
[
0.04000030479478206,
-0.4570214188695684,
-0.05693872319485446
],
[
0.3849910405733731,
0.2362153943359263,
0.13844789665080767
],
[
-0.7845725134020726,
-0.02159498316032387,
0.5285118334694664
],
[
1.6679670908700837,
0.8656599756819744,
1.410658270919896
],
[
-0.31240027099339185,
-0.3438086377948906,
0.08548523043223008
],
[
-0.17999687217384014,
-0.45162893305884233,
-1.2674250860472487
],
[
0.12726927967684987,
-0.22482492855835295,
-0.017329846024617124
],
[
-0.027229250299292237,
0.2993790703895959,
0.6247971949863028
],
[
-0.7579757128578972,
0.32644523468902825,
-1.1749791014358273
],
[
0.5249424778687097,
-0.5911349498974847,
0.7476393018870866
],
[
0.013992247077491372,
0.0035752196544449368,
0.37945036155435824
],
[
1.7073157265077998,
0.3031825228231816,
-0.4940587874068398
],
[
-1.0930180747515237,
0.38164266319624307,
0.034770257352928456
],
[
-0.9752564615150036,
0.5932618544153371,
-0.11099842188328163
],
[
0.584289947512164,
0.06029368844854098,
-0.08120873526399677
],
[
-0.20131106376291716,
-1.1060908300472814,
0.4471803340374207
],
[
-0.24399050094353017,
0.17331958716628057,
-0.8278228835574172
],
[
-0.031878571388584014,
2.1182071520651036,
0.08428683282830116
],
[
0.6524098537146784,
-0.5860545106559931,
0.41902650614834697
],
[
-0.2979813765944245,
0.03221339388792084,
0.5529000409149442
],
[
0.10611378761220554,
-1.1723633089932453,
-1.788432974370844
],
[
0.15928174196922817,
1.071728172045612,
0.7630929609412641
],
[
-1.1874147238969335,
-0.3316970838933646,
-0.5886289826088971
],
[
0.7588931338531544,
-0.22918850560414147,
-0.031340281192527186
],
[
0.17200486088709746,
0.4936900323091306,
0.6047079974098549
],
[
-0.13967846355529462,
0.019589563875377258,
0.5727700290078569
],
[
0.5899499103629552,
-0.3912403802763432,
-0.2746306549427592
],
[
-0.13909896987851972,
0.25357095239919786,
-0.11460705711976447
],
[
-0.12772017234327362,
0.4117137754120691,
0.09683286548820107
],
[
-0.5786028766786153,
-1.4507274205213196,
0.7295495833500162
],
[
1.042462797133383,
0.41049975575142356,
0.5206157613664298
],
[
0.04204017097329692,
-0.0645274263659142,
-0.34172836270812956
],
[
-0.7266285390212901,
-0.2840732126997484,
-0.11689681906183413
],
[
-0.22306187564644817,
0.05365745998021497,
-0.3520224028297617
],
[
-0.2007406668524902,
-0.2844385418839571,
0.6857852826313837
],
[
0.40363439108594085,
0.3655967864211857,
-0.32952173494497305
],
[
0.32452208902972635,
0.0005325295456354694,
0.16975056354443338
],
[
0.6740453736767628,
1.5528585306270286,
0.17894516570969135
],
[
-0.31810434077979,
-0.6327028400549428,
0.019108379494031165
],
[
-0.9448831995110402,
-0.1706597013937847,
0.49980646343934193
],
[
0.36208210393722917,
-0.07861817049739797,
-0.49551228631246996
]
] |
[] | null | null | null | null | null | null | 3.129463
| 1.060739
| null |
CO_8050175577802161251025313
|
8050175577802161251025313714587008655731023137362242310395937254029867964126407810510647808607452713915858420130794858669655212762445758047885287084039833
|
12489991647412139072623083691371880603806569122375494199152523361728132360706155229621531514959288855457996345985770032455112159034706480790562821738628650
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3610528879,
-17.983988813,
-11.9248324286
],
[
13.4235244117,
-17.9918198464,
-11.5145536491
],
[
15.5564198693,
-20.6700950618,
-9.7624161855
],
[
14.3527826045,
-18.7015301865,
-12.6403838359
],
[
14.2503949522,
-16.6925379089,
-12.7329020698
],
[
13.5722236135,
-16.8020493537,
-13.5845727522
],
[
13.665555644,
-15.6178337101,
-11.7488690211
],
[
12.7005434157,
-16.0628952587,
-11.4900943912
],
[
14.1785961711,
-15.5795783282,
-10.7825771645
],
[
13.6006201749,
-14.2490404163,
-12.2657074652
],
[
12.8266744938,
-13.7951345668,
-13.3099947248
],
[
12.0677920789,
-14.3755094208,
-13.829342461
],
[
13.036237694,
-12.5152049891,
-13.7927820268
],
[
12.405922845,
-12.2438957135,
-14.67315648
],
[
13.9026341968,
-11.5770775704,
-13.2277257689
],
[
13.9460768618,
-10.3164919287,
-13.6919287591
],
[
14.7809908347,
-9.8738550962,
-13.4007509176
],
[
14.5367670696,
-13.3777198857,
-11.7296640199
],
[
15.1850298282,
-13.6959872221,
-10.9389620511
],
[
14.670607664,
-12.0732239203,
-12.1244835221
],
[
15.3640756145,
-11.4085722304,
-11.6683724175
],
[
15.6864938942,
-16.4940869822,
-13.3582661275
],
[
16.4679152433,
-17.4656534359,
-13.2881418362
],
[
15.9718389392,
-15.3975630425,
-14.0654340649
],
[
15.4182730462,
-14.5883630601,
-13.9230048466
],
[
17.3684157147,
-15.1575917338,
-14.5957570587
],
[
18.0612707632,
-15.6274791106,
-13.8932436573
],
[
17.5865530348,
-15.6768291458,
-16.0687097642
],
[
17.1692849731,
-16.687116277,
-16.0735470908
],
[
16.9560467126,
-15.0343713433,
-16.6727591488
],
[
19.0616666988,
-15.5652398475,
-16.5106903246
],
[
19.4665681223,
-14.5402944229,
-17.4235511933
],
[
18.7174453361,
-14.00024541,
-17.9795803524
],
[
20.7855296062,
-14.2100971911,
-17.6268652066
],
[
21.0269490752,
-13.4686796711,
-18.3565788583
],
[
21.7467771705,
-14.8333596787,
-16.7978187221
],
[
23.0884364263,
-14.4053731435,
-16.9432134339
],
[
23.6561009304,
-15.0787020415,
-16.5152457716
],
[
20.0385118762,
-16.2688208902,
-15.8352964101
],
[
19.8625849063,
-17.0291266454,
-15.0692543973
],
[
21.3546575233,
-15.8165982175,
-15.9118739455
],
[
22.0927778409,
-16.2783853448,
-15.2546199167
],
[
17.5451944482,
-13.6476764058,
-14.6186160138
],
[
16.622413564,
-13.0553010837,
-15.1465859749
],
[
18.6501065241,
-13.1489533456,
-14.0087661267
],
[
19.3938993753,
-13.7250646651,
-13.700742913
],
[
18.8930330728,
-11.6382404603,
-14.0088766396
],
[
18.2245287183,
-11.2802765725,
-14.8152713318
],
[
18.4141672525,
-10.9916589958,
-12.6999673853
],
[
17.4666452968,
-11.4153596269,
-12.4001943843
],
[
19.1149477355,
-11.1854859683,
-11.8738924284
],
[
18.1966513199,
-9.4428491227,
-13.0202507009
],
[
19.2460619983,
-8.8199905301,
-13.407978813
],
[
17.0025047684,
-9.0569708822,
-12.9882477396
],
[
20.3543395487,
-11.4100673751,
-14.3332530319
],
[
21.2898600564,
-11.8835756709,
-13.6308459336
],
[
20.6355397189,
-10.6272142758,
-15.4521907481
],
[
19.7717351834,
-9.7896305882,
-16.3232612905
],
[
18.7898555935,
-10.2399028197,
-16.3932370158
],
[
19.7645145526,
-8.7848095683,
-15.9195122278
],
[
22.0263372891,
-10.5587452012,
-15.8735078197
],
[
22.441030635,
-11.5816311291,
-15.8346520058
],
[
21.9675898751,
-9.840829132,
-17.2744775871
],
[
22.6798008804,
-10.2279344892,
-17.9803190811
],
[
22.2406812259,
-8.8020323314,
-17.0649927884
],
[
20.5377580623,
-9.8199744867,
-17.6265168459
],
[
20.3118672717,
-10.7211150221,
-18.2429263391
],
[
20.3252664073,
-8.9322445315,
-18.2094709681
],
[
22.9735511181,
-9.6988337227,
-15.0113080688
],
[
24.1844748389,
-9.8709200922,
-15.0495832342
],
[
22.3259699191,
-8.7614439165,
-14.2656535142
],
[
21.3603044428,
-8.7802850877,
-13.9940043054
],
[
23.0252236291,
-7.920768319,
-13.2604230027
],
[
23.8130502007,
-7.3112911297,
-13.7345582201
],
[
22.0815328042,
-6.8807201851,
-12.5554993321
],
[
21.7979394491,
-6.1970449093,
-13.3320096808
],
[
21.1480725557,
-7.3229495648,
-12.2408711594
],
[
22.7490313049,
-6.1288523478,
-11.3958058137
],
[
22.6962618165,
-6.6594013025,
-10.4443211982
],
[
23.8374392646,
-5.9224208025,
-11.5661136837
],
[
21.9041720436,
-4.6878067311,
-11.1942186029
],
[
21.7794070913,
-4.2949249763,
-10.011958518
],
[
21.4492572256,
-4.1874546486,
-12.2697952317
],
[
23.8341427949,
-8.890001826,
-12.3935769216
],
[
24.9915027117,
-8.7368307037,
-12.0235451891
],
[
23.011230404,
-9.911149079,
-11.8858004014
],
[
22.0576010878,
-9.9830730721,
-12.1351041145
],
[
23.6011583529,
-10.7360843394,
-10.9005075903
],
[
24.5810302096,
-10.2888079147,
-10.6328716042
],
[
22.8216147302,
-10.8375934342,
-9.6103044463
],
[
23.3107943741,
-11.660009239,
-9.02642067
],
[
21.434197379,
-11.0458513589,
-9.7812537492
],
[
21.2500377561,
-11.864630481,
-10.2880891581
],
[
22.7750621225,
-9.4471633175,
-8.9265691995
],
[
22.1285236457,
-9.60264659,
-8.0893065176
],
[
23.7607700237,
-9.061753036,
-8.7765970717
],
[
22.2465243802,
-8.7141145365,
-9.6232873323
],
[
23.9267314505,
-12.2188931923,
-11.4782823335
],
[
24.4313800321,
-13.072785357,
-10.7264809145
],
[
23.8281878353,
-12.409804959,
-12.8280380751
],
[
23.3391672299,
-11.6739075595,
-13.359464637
],
[
24.2918064503,
-13.5273009451,
-13.6333601727
],
[
25.2535558333,
-13.8027035,
-13.2258514512
],
[
24.3564870908,
-13.1338559471,
-14.6847245218
],
[
23.5446176802,
-14.8534815064,
-13.6809356128
],
[
23.9480680236,
-15.8603117129,
-14.2809264826
],
[
22.3948676335,
-14.876993926,
-12.9889557713
],
[
22.0247025337,
-13.9317483023,
-12.7947148571
],
[
21.8644858006,
-15.9967416179,
-12.2694912782
],
[
22.5137827664,
-16.8816837056,
-12.4324261504
],
[
22.0881259033,
-15.7279703402,
-10.6976643934
],
[
21.4326626841,
-16.429668506,
-10.1749213563
],
[
21.6650497517,
-14.4631711486,
-10.2904595432
],
[
22.350019474,
-13.8037665459,
-10.5355738436
],
[
23.5627869521,
-15.9102806329,
-10.2686321357
],
[
24.2352203318,
-15.3298664824,
-10.946429295
],
[
23.6571535611,
-15.6245986836,
-9.2200069463
],
[
23.871693738,
-16.9590946652,
-10.4002108167
],
[
20.4266366603,
-16.4337269517,
-12.4460549131
],
[
19.5733198659,
-15.5543727785,
-12.7352819872
],
[
20.165244844,
-17.7228401498,
-12.1166879884
],
[
20.9492059496,
-18.3304150813,
-11.9146705029
],
[
18.8792087123,
-18.3495209634,
-11.8902275149
],
[
18.1059329262,
-17.8457921402,
-12.4796117235
],
[
18.9227890638,
-19.8813032705,
-12.3894802112
],
[
19.5966718041,
-20.357748725,
-11.6730096205
],
[
17.9150399767,
-20.3213797293,
-12.2808253652
],
[
19.4212533343,
-20.0673000382,
-13.7898308543
],
[
20.6998979257,
-20.3735939965,
-14.1035677087
],
[
21.5780456312,
-20.3702339563,
-13.4569717454
],
[
20.9092625161,
-20.3820041605,
-15.4335011101
],
[
21.8005592736,
-20.2398955218,
-15.8781839574
],
[
19.7080368654,
-20.1580329683,
-16.0646228247
],
[
18.7309381967,
-19.9374173162,
-15.0440571807
],
[
17.393513861,
-19.6484813489,
-15.4789221602
],
[
16.5872048684,
-19.4867187574,
-14.7789079384
],
[
17.110704644,
-19.6305286243,
-16.8228679024
],
[
16.1396396944,
-19.5236524101,
-17.2313874191
],
[
19.4452512968,
-20.104646244,
-17.4251688265
],
[
20.147853007,
-20.330616791,
-18.2046012206
],
[
18.1586701024,
-19.7342374846,
-17.7710279726
],
[
17.9093999452,
-19.727930125,
-18.8061260384
],
[
18.4462918215,
-18.5013815288,
-10.4514516484
],
[
19.1299350003,
-18.1069999331,
-9.5276994275
],
[
15.6500907534,
-19.4211471664,
-8.2951713012
],
[
15.1963186983,
-20.5498532899,
-8.8469774008
],
[
15.3159456295,
-19.2565120298,
-7.1508317735
],
[
17.136988103,
-18.9374800073,
-10.2877681592
],
[
16.5118926758,
-18.7484410339,
-11.0945403248
],
[
16.4831130066,
-18.4197105565,
-9.093965856
],
[
17.3255004733,
-18.1527830791,
-8.4605277014
],
[
15.6910029452,
-17.0918291441,
-9.4333026141
],
[
15.5466607088,
-17.1592313151,
-10.5013800032
],
[
14.7152789302,
-17.1718338735,
-8.9514059289
],
[
16.501395399,
-15.8718823936,
-9.0301850163
],
[
16.4311051099,
-15.6341512796,
-7.6441986952
],
[
15.6915974451,
-16.1316809022,
-7.0120260441
],
[
17.4087624626,
-14.8625924599,
-7.0305081435
],
[
17.4724848714,
-14.7145284299,
-5.9472532156
],
[
18.3493422677,
-14.2030706633,
-7.8254295667
],
[
19.1199125556,
-13.3556577855,
-7.0839972643
],
[
19.5107436033,
-12.7113519436,
-7.6977099967
],
[
17.5218222678,
-15.3259606065,
-9.7979524183
],
[
17.6376150752,
-15.3936545042,
-10.8803929448
],
[
18.4417553586,
-14.4276732076,
-9.1957998143
],
[
19.1641199471,
-13.8601367301,
-9.7528967702
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_47817",
"chig_aimd_val_159579"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884305385024313615524779
|
4884305385024313615524779245068374698586471819527077384007725945840565572520224343013660202545883484158033726106591517286046824242813740220110136200162940
| 2025-04-16T20:04:52
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.050731
|
[
[
-1.112683125732871,
-1.170643894981108,
1.1350135455809984
],
[
-0.1564552680914911,
0.6545365840796602,
-0.09632969430694728
],
[
1.3827112277954987,
-0.19095926203217115,
-0.07974218577762932
],
[
-1.124740041892399,
1.0630476120103245,
-0.16258755529633886
],
[
0.3878189049529359,
-1.083429908867918,
-1.035253415241226
],
[
-0.7896168023172309,
0.26988267897343604,
0.7442923095695052
],
[
1.2133353759211754,
0.9635588145640169,
0.2773271808465369
],
[
0.27118015051274114,
0.33961312643260444,
-0.7202390634014331
],
[
0.08528771658677221,
-0.27727932962421303,
-0.11743384664957943
],
[
0.2680603433359386,
-0.9529113801720864,
0.8841901213864036
],
[
-0.6848439537123656,
0.09357122712516233,
0.20742812891842288
],
[
-0.31818737904538197,
-0.0756409292142543,
-0.3953306080649625
],
[
-0.4237211750124483,
-0.3782744323918697,
-0.7619786057030713
],
[
-0.3214287476469711,
0.0466559975675313,
0.2722999997297721
],
[
1.4720180089541592,
0.621763699604831,
1.1263729155335631
],
[
0.6432440711283588,
-0.04332762872254501,
-0.029673975642493442
],
[
-0.4545108120396636,
-0.21585406385126452,
0.08862963942313724
],
[
1.0231116947971532,
-0.6320569723653772,
0.9617507213659645
],
[
-0.12397253590470109,
0.41652087083866873,
0.054637956968276585
],
[
-0.5336880703954568,
0.8063913129335855,
-1.9380897661048389
],
[
-0.6115278319842417,
-0.5024249579725562,
0.22421443567061905
],
[
-0.8234316270897647,
-0.29333591680080956,
0.7098282973183108
],
[
-0.1721600147679312,
0.49371159461141634,
0.7311699016576687
],
[
-0.8507963710434882,
0.43411954358809784,
-0.5518075772368081
],
[
1.2614623448253028,
-0.273935654374588,
-0.4076025077797758
],
[
0.3281441041047174,
-1.084208380362719,
0.32851362656351246
],
[
-0.554105420960527,
0.06663258354405593,
0.34834911334008495
],
[
-0.20366714257386678,
0.455445240151186,
1.9565054280659864
],
[
-0.21272849874517924,
-0.24492344059223695,
-0.25254240010341716
],
[
-0.8712909992237288,
-0.2891568356734049,
-0.7903561492812059
],
[
1.752361860382189,
0.38336453983881574,
-1.420295221376366
],
[
-0.8555306787336111,
-0.789158216991978,
-0.0398556300187063
],
[
-0.2157967811625446,
0.4966370716749258,
0.8452584213264915
],
[
0.07962219717095487,
-0.5762761208572456,
-2.2869086105538923
],
[
0.11999674832114585,
-0.4483144583475601,
-0.21273499410302327
],
[
-0.9737129201330187,
-0.15039204610551182,
2.3500365798268206
],
[
0.5007281375742346,
0.9576725727116014,
-0.8327709312424845
],
[
-0.03253344332578503,
-0.6721371262513092,
-0.22966514568402147
],
[
0.5588208929292439,
0.510798565410073,
0.3441875862778046
],
[
-0.34890716988694986,
-0.42906085168631686,
0.26084971788344
],
[
1.2367590104816928,
2.515728418204235,
0.5367270325443809
],
[
-0.1638183453341912,
-0.36254750843581973,
-0.39757053779580576
],
[
1.874822390180169,
1.3868406182108843,
1.1683723048026253
],
[
-0.4877815669177491,
-0.9485186951066676,
-1.78155797415357
],
[
-1.7672804973277711,
0.24060219629968657,
1.3906266934533549
],
[
0.6569998267710511,
-0.3144815420168814,
-0.8008127801554722
],
[
-0.1797653332112974,
1.6761297066626446,
-0.9204866844294091
],
[
-0.33514174875994185,
-0.04513458720580011,
0.009408402025251433
],
[
-1.4279862284743232,
-0.8625546204722895,
0.4339289577615218
],
[
-0.07390293526773938,
0.37817551084025525,
0.6227955744108452
],
[
0.5158812985714064,
0.0030077234777681552,
-0.6987611218546772
],
[
1.5999232241646757,
-1.9871789840415603,
1.4922840832609041
],
[
-1.04819360210655,
0.6337349733691242,
-1.1990336591927058
],
[
0.07765889022701956,
0.1683833818764111,
-0.34007041377474395
],
[
0.15803518837545188,
3.276235026701457,
-1.7465799252146823
],
[
0.3961121626098,
-3.1687380816164943,
2.663731993064874
],
[
1.3230225899574868,
-2.2996334601159125,
2.085405428963366
],
[
-0.49811534110525396,
0.010109680260178413,
-1.4868996955586589
],
[
0.6073723023114412,
0.5427871333843833,
-0.0959797341135651
],
[
0.4572660247396801,
-0.32935256720033673,
0.12530013589061234
],
[
-2.2426066237319726,
0.9375465499664468,
0.3949199991344092
],
[
-0.1895583055918154,
0.5638628824822831,
0.05837980282390313
],
[
0.9012659464013447,
-0.33530092448362997,
0.1643754821362085
],
[
0.37948928199978893,
0.10976531615647861,
0.25663160202278334
],
[
0.8434620752837859,
-0.7022498882145841,
-0.16358458320141026
],
[
-0.6566081515228934,
0.9058990739948134,
0.20207966840914565
],
[
-0.2688766713109766,
0.47213168655894994,
0.07194376717561837
],
[
-0.2100014144548962,
0.05080843330574092,
-0.3415100348735017
],
[
0.5333920077943731,
0.5849202121929832,
0.3778794291912013
],
[
-0.47823282489021557,
0.4089146843520884,
-0.25172960960856233
],
[
0.8047313285885251,
-0.2876631428294781,
-1.3044321166102415
],
[
0.025716112198912455,
-0.3892643574517187,
1.1796571142105432
],
[
0.012455451398102004,
-0.26488732157262684,
1.087795439691223
],
[
-0.5904960456016027,
0.4075470455327809,
-0.26029260829280876
],
[
0.9569692917186632,
-1.348873403959497,
-1.4041275028992461
],
[
-0.7730234895992738,
0.10205173721381446,
0.19660861788469003
],
[
-0.9640396588030377,
-0.06417832605233038,
0.15645892530177277
],
[
0.6352867706856288,
0.9034836417086674,
0.27194008016910504
],
[
0.46378276256969586,
-0.17942915014265937,
-0.3405401421625738
],
[
0.231578478917523,
-0.12211525812640975,
-1.2763051300323422
],
[
-1.22529023305628,
1.2763285100552144,
2.0304943295444535
],
[
0.2867070245221557,
-0.8505584237995365,
-0.210120428893951
],
[
0.20390415102500042,
-0.9977688330169213,
-0.4801462125464892
],
[
2.6717041019438783,
1.777247902856121,
-1.7185987862235965
],
[
0.22931540046058888,
-0.5076944673664223,
0.5057685243766371
],
[
-3.732536990130234,
-0.6045892033830269,
1.2401515709863105
],
[
0.36959147231233486,
-0.5072692105467721,
-0.11548985434744423
],
[
0.08844347272565153,
0.7549604844798636,
0.9317365925136122
],
[
-0.5295801089465654,
0.23262786425044393,
-0.082454796331686
],
[
1.4452846045310028,
1.9198808916295065,
1.1052799035323693
],
[
0.4676091786919475,
0.12033902401911475,
-0.21822945730401422
],
[
-1.3979596449705871,
-0.5959655341925006,
-2.264285039722986
],
[
0.19433923999189123,
-0.7344565554478797,
-0.4265546340529778
],
[
1.1457381705116643,
-1.0677628744513692,
0.25919823165423517
],
[
-0.3382441515342432,
-0.6190155400960721,
0.7387068079554311
],
[
0.3534447338138396,
0.09957587388158556,
0.9219745975749444
],
[
-0.5932218618412971,
0.3063448396272314,
-1.1007802886044293
],
[
-0.11222339412680198,
-1.1163832456491678,
-1.7516745524728468
],
[
0.43736430817066285,
0.7837590671128145,
-0.326773918299678
],
[
0.06419913732036182,
-0.32027701212779675,
-1.2157179150838948
],
[
0.07406368108840113,
0.05364290733096913,
1.519280463960877
],
[
-1.029680294807793,
0.19945928268460272,
0.9440385390408734
],
[
0.126780304675685,
0.18607897886172034,
-0.5458526266346811
],
[
-0.7585707469572307,
-0.03773503582127296,
0.5935633484090713
],
[
0.32546641936462295,
-0.3082429453691137,
-1.0474942205052291
],
[
-0.3626010604435157,
-1.0321400734897428,
0.18291635729014707
],
[
2.563923529861245,
1.5733206058261686,
0.8971134235866999
],
[
-0.506536160297523,
-0.4150424735148263,
-0.31941431867211184
],
[
0.4726245963265339,
-0.6534299242214352,
-1.6651816925795504
],
[
-0.12120477331345021,
0.6628690098055677,
0.148187629954569
],
[
-0.32550227580798724,
-0.14525607930969886,
1.1949763136429583
],
[
-0.24789637975525017,
-0.7415152597322042,
-0.6524909545295854
],
[
-0.9736652158521795,
2.035613996720038,
-0.7512466935632282
],
[
0.7166213831002357,
-1.12087399782868,
0.270178747016797
],
[
0.6080180421074924,
-0.40419252926696375,
-0.41015777665756237
],
[
-0.1771309934880012,
0.9654855929433531,
0.8984153414664813
],
[
0.011769599297912237,
-0.08860583762378173,
0.03176986190141667
],
[
-0.34457534852865185,
-0.243507058017144,
-0.14125502595422001
],
[
0.3886183455418072,
0.8986423470121123,
-0.6372363005048199
],
[
0.863463962407036,
1.3847848388138224,
0.6516490043134668
],
[
-0.7421875741678469,
-2.6141738304282405,
2.1319510625914595
],
[
-0.4141189490056839,
-0.6243000484059148,
0.5868068701047651
],
[
-1.2334640626610216,
1.112034441664852,
-0.7038871864271159
],
[
-0.25286543463032823,
-0.20586136261846627,
-0.41624602223412965
],
[
0.20534425104415222,
0.22698874532134744,
0.28974915407641305
],
[
0.16260152562192376,
-0.1652538956095997,
0.19160673519351215
],
[
0.3761216607304625,
0.09649959131672903,
-0.833360830553275
],
[
-0.04703583858390684,
1.6123420354314961,
1.6743911412770234
],
[
0.21591307446299696,
-0.4093771064827707,
-0.0933482815183261
],
[
-0.002147835515982343,
-0.2106758867534506,
-0.5194194263855615
],
[
-0.5450874261328443,
-2.2484637956606983,
-0.0721146546798514
],
[
0.45661521274127387,
1.2815014462400798,
0.7553991184168833
],
[
0.3698092885729055,
0.4738030833593088,
-0.3391733659442033
],
[
1.178900773735996,
-0.16107742133297617,
0.3779035058255557
],
[
0.30749010427880913,
0.41934229156202113,
0.8126216318777246
],
[
-0.2619921852045345,
-0.32265742608126796,
-0.3037046113599995
],
[
-0.7538112986675597,
-0.18919595061209915,
-1.0239742304267994
],
[
-0.4103912340228198,
-0.6404047153804778,
0.17163095739515244
],
[
-0.14601741851585884,
-1.215943100187801,
-0.638578507562749
],
[
-0.17208650592972496,
0.09223172760014263,
0.10054160052931316
],
[
-0.8075041089593589,
1.132096623777255,
-0.5097094269633091
],
[
0.4087272849788158,
0.727867593157078,
0.18071366634107822
],
[
1.0518531226348986,
-0.03751764950060149,
0.34561348195345165
],
[
0.20039596934116513,
-0.6767284245021812,
-0.7731678840980735
],
[
0.7901777133384896,
-0.17214652608387893,
-1.758897023041682
],
[
-0.23454505605848375,
0.07181156882003481,
0.3795567798428224
],
[
-0.28223037872515877,
-0.032079473051601914,
1.1242901315570104
],
[
1.208944609258471,
-1.0001794951470973,
-1.197516893814569
],
[
-0.8582073131142051,
1.325543158875815,
1.2164646961985317
],
[
0.5747823382157449,
0.18913588147745033,
0.12931691470607465
],
[
0.08126378389792406,
-0.3216377664664401,
0.08528721589726937
],
[
-1.7807703133737087,
-0.2675200041225141,
0.5922305102313504
],
[
0.6538443590728635,
-0.5207692308624686,
-0.06088581637184701
],
[
0.03310495318190041,
0.7173715955706502,
-0.42967216091563154
],
[
-0.7173881482567689,
1.070107396586674,
1.0470538967411374
],
[
-0.14534684288778313,
0.8957049159867224,
-0.17173233885606343
],
[
0.13989345527399596,
-0.44999666895272505,
-0.13492343167357537
],
[
-0.5877584849277004,
-0.04972933586042001,
0.3256243896239102
],
[
0.3172294158060871,
-0.2734005968911909,
0.1482354077061506
],
[
0.09891858285216698,
0.31851627218370404,
1.1299202598441647
],
[
0.8918296173306165,
0.4837199627860888,
-1.509373666352619
],
[
-0.15844607214100404,
-0.4838259320866835,
-0.5302309345506646
],
[
-0.054257092803786516,
-1.8405136270496594,
0.4165150666500298
],
[
-0.005230278738634808,
0.31961513325869445,
0.004696157326916913
],
[
0.3976769424785768,
0.2764732358514588,
-0.05092098231947631
],
[
-0.33547841891238966,
0.18789678380344477,
0.14289900456202076
]
] |
[] | null | null | null | null | null | null | 4.158518
| 1.265914
| null |
CO_5243635422675024936832068
|
5243635422675024936832068525460817701017281976481750384159062273739538627208140224306284348648676969632829668626143484051179283174096569414309685842118546
|
5268549224533104855462412705763746676503290113017388784738817306238500344711249758425424356549358996561263436331414870342042370457017314108467586853041800
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.6809379048,
-14.1709043768,
-17.6476023022
],
[
13.2146904649,
-14.0663524936,
-18.5157583068
],
[
11.6913169985,
-14.4753150698,
-17.8795781446
],
[
13.2333041631,
-14.9303713397,
-17.1346602809
],
[
12.3687229558,
-12.8753260432,
-16.7357622277
],
[
12.68613574,
-12.1122282786,
-17.4772992631
],
[
10.8516130563,
-12.9485000342,
-16.290239487
],
[
10.7007427135,
-13.7787558959,
-15.5557800676
],
[
10.7515265812,
-12.0412676321,
-15.6621333782
],
[
9.7797620729,
-12.8966773104,
-17.371791308
],
[
9.7329008035,
-11.9654646855,
-18.3924326594
],
[
10.5614226058,
-11.2563995383,
-18.4866907079
],
[
8.554389217,
-11.8838723515,
-19.1531534883
],
[
8.5777011679,
-11.2190629393,
-20.0233482376
],
[
7.4099084649,
-12.7121479028,
-18.912653488
],
[
6.2245768827,
-12.5926069188,
-19.5774345237
],
[
6.3900060554,
-11.9121512454,
-20.2578382079
],
[
8.6879902222,
-13.7615542397,
-17.1856848142
],
[
8.7934172694,
-14.5829393247,
-16.4661151426
],
[
7.5088573602,
-13.6428530004,
-17.8482493642
],
[
6.6824588353,
-14.2885477748,
-17.668310516
],
[
13.3886988282,
-12.8886280645,
-15.5536363451
],
[
13.0030755392,
-12.4951847249,
-14.4822784083
],
[
14.5866329673,
-13.4375374013,
-15.8628938371
],
[
14.6763532669,
-13.3485459877,
-16.8659493365
],
[
15.820503018,
-13.0599933874,
-15.172528138
],
[
15.6759561477,
-12.2072338492,
-14.5183335932
],
[
16.3611998599,
-14.2810076993,
-14.3652793554
],
[
16.8016809941,
-15.0207277117,
-15.0294944662
],
[
17.2088506674,
-13.909844572,
-13.7034493095
],
[
15.2490154695,
-14.8996835544,
-13.3930073183
],
[
14.5055027287,
-16.024304883,
-13.7023055971
],
[
14.6453822277,
-16.5569307449,
-14.6749120208
],
[
13.5549456506,
-16.5084843216,
-12.7493423145
],
[
12.8246136897,
-17.2604494142,
-13.0157157406
],
[
13.4390826191,
-15.9426287882,
-11.5266428251
],
[
12.5150364079,
-16.265064459,
-10.5089441179
],
[
12.3505715115,
-17.2054052914,
-10.4748980275
],
[
15.1103152702,
-14.3499313343,
-12.1230031735
],
[
15.7455068726,
-13.4741972999,
-11.9073947797
],
[
14.2761325827,
-14.9285338216,
-11.1741897294
],
[
14.2460232673,
-14.4869646609,
-10.1686163575
],
[
16.7537211205,
-12.6199048748,
-16.2931328933
],
[
16.7114485822,
-13.1014203842,
-17.4065298827
],
[
17.6357645522,
-11.6987622028,
-15.8732339128
],
[
17.383777411,
-11.2575301971,
-14.9654877705
],
[
18.6991328556,
-11.0514828677,
-16.5903075864
],
[
18.4572269255,
-10.9645194854,
-17.6547348813
],
[
18.8364040329,
-9.5715922214,
-15.9761676492
],
[
19.3650537931,
-9.7470783346,
-15.043245821
],
[
19.4086881093,
-8.8496574498,
-16.5298272003
],
[
17.268534892,
-8.9677753585,
-15.8153690688
],
[
16.6315987937,
-9.1848849269,
-16.8416084291
],
[
16.9331050139,
-8.6484392938,
-14.6501290343
],
[
19.9001252331,
-11.9442512617,
-16.4027433175
],
[
19.9000245151,
-12.7371452639,
-15.5150410378
],
[
20.9888867511,
-11.6810566579,
-17.1646780517
],
[
21.2035019655,
-10.6975074125,
-18.1878201037
],
[
20.5804327447,
-11.0540695756,
-19.0434425252
],
[
20.8387612031,
-9.6903201891,
-17.9137426492
],
[
22.233896686,
-12.5102617529,
-16.7620214645
],
[
22.0223882937,
-13.5973589678,
-16.7657426322
],
[
23.1432573223,
-12.1342758499,
-17.8985764563
],
[
23.0571024183,
-12.9067378249,
-18.6797899009
],
[
24.1424354116,
-11.9958158682,
-17.5193845143
],
[
22.7383638019,
-10.7912774429,
-18.4366568225
],
[
23.0552649243,
-10.739172406,
-19.4843441196
],
[
23.2266961716,
-10.0072300575,
-17.835199183
],
[
22.5997490653,
-12.2102471283,
-15.2612315082
],
[
23.1759237914,
-13.0901484313,
-14.610039012
],
[
22.2755060854,
-10.9506841537,
-14.7361587948
],
[
22.1875456015,
-10.1769142213,
-15.4625519264
],
[
22.8787103095,
-10.5888612916,
-13.4319321368
],
[
23.8854786217,
-11.0645132493,
-13.3197166337
],
[
22.993779398,
-9.0174800306,
-13.1970850214
],
[
23.4167922788,
-8.9109941533,
-12.1878518727
],
[
23.8851378751,
-8.7257062565,
-13.8220617543
],
[
21.7465055134,
-8.1836740949,
-13.6075993341
],
[
20.8007442819,
-8.7606083609,
-13.6226650074
],
[
21.561392845,
-7.4630585892,
-12.7561517614
],
[
22.0449806575,
-7.4566925559,
-15.1008549449
],
[
21.854698292,
-6.2233954549,
-15.1013754942
],
[
22.4078944252,
-8.2250268755,
-16.0163794881
],
[
22.081941557,
-11.2846539075,
-12.226161082
],
[
22.664507877,
-11.5909267173,
-11.2040529863
],
[
20.7860468753,
-11.4118367684,
-12.4545556451
],
[
20.3169214497,
-10.8131045069,
-13.1388050703
],
[
19.9473752028,
-11.9024926414,
-11.3098968619
],
[
20.5989160027,
-11.7766901131,
-10.4228367545
],
[
18.5501354429,
-11.1958029266,
-11.1535095872
],
[
18.0012040376,
-11.6723100771,
-10.3111301382
],
[
17.8690272935,
-11.3789531832,
-12.3341920761
],
[
17.4042062163,
-10.5319154864,
-12.510893679
],
[
18.5728667028,
-9.6086889822,
-10.9574340495
],
[
19.2642070967,
-9.1065797099,
-11.6919978187
],
[
17.5653230461,
-9.2504669704,
-11.2576815787
],
[
18.8929998567,
-9.3957404572,
-9.8974553541
],
[
19.6718833832,
-13.4024851894,
-11.326472142
],
[
19.2289320307,
-14.0737107979,
-10.3956539951
],
[
19.9477528016,
-13.937612012,
-12.5781757828
],
[
20.0749566423,
-13.3813643786,
-13.4583548
],
[
19.8403193373,
-15.353752019,
-12.8840887459
],
[
19.3650515918,
-15.5415571361,
-13.8382530369
],
[
19.1913950724,
-15.8307787736,
-12.1702287645
],
[
21.0578575914,
-16.2042140635,
-12.746124589
],
[
20.9925699839,
-17.4091189131,
-12.9284245833
],
[
22.195324661,
-15.5618509304,
-12.524261892
],
[
22.2092734586,
-14.5620384136,
-12.2822406364
],
[
23.4217977375,
-16.2307973032,
-12.0496282541
],
[
23.3728104696,
-17.2792630428,
-12.424714942
],
[
24.722044892,
-15.6915355731,
-12.716681823
],
[
24.8433095966,
-14.5956257841,
-12.4749362499
],
[
24.6813538474,
-16.0482785179,
-14.0881437495
],
[
24.1014192505,
-15.3305882094,
-14.4898349041
],
[
25.9427405615,
-16.4319680357,
-12.2094334827
],
[
25.9617056051,
-17.4772360766,
-12.6488015869
],
[
26.8155332711,
-15.9244787303,
-12.6421932467
],
[
26.0660074868,
-16.3885105981,
-11.1214388319
],
[
23.3912531299,
-16.2335560269,
-10.5401338553
],
[
23.7731131937,
-15.3312129653,
-9.8302738152
],
[
22.784579393,
-17.3200135284,
-10.1214917183
],
[
22.6380258374,
-17.9921463944,
-10.8625247823
],
[
22.7266163473,
-17.7269300299,
-8.678259664
],
[
22.8576141816,
-16.7978280167,
-8.0954114768
],
[
21.3612338737,
-18.4079135969,
-8.343676438
],
[
21.5181481726,
-18.8758784422,
-7.3696909675
],
[
20.5400733342,
-17.7091019886,
-8.0909021923
],
[
20.9291278176,
-19.508972001,
-9.2978448447
],
[
21.3558483237,
-20.7755640326,
-9.0927697799
],
[
22.1175525957,
-21.0941563401,
-8.3854715702
],
[
20.5257337598,
-21.6066410829,
-9.8082858076
],
[
20.5659194067,
-22.6231922789,
-10.0269794031
],
[
19.4935718071,
-20.8834956903,
-10.3271362259
],
[
19.7343035085,
-19.5286932327,
-10.089540047
],
[
18.9415035967,
-18.5423583933,
-10.6632482263
],
[
19.2144806377,
-17.4922236637,
-10.48353943
],
[
17.840409884,
-18.9469114529,
-11.3646429761
],
[
17.3154164714,
-18.1357159428,
-11.8856792196
],
[
18.3788677122,
-21.2948112927,
-11.0145347329
],
[
18.2285892712,
-22.3565970753,
-11.2218331413
],
[
17.5437684109,
-20.3470189091,
-11.5313543214
],
[
16.6655648058,
-20.7388957337,
-12.0786372842
],
[
23.8016519381,
-18.6846140667,
-8.2211121599
],
[
24.1227756657,
-19.6793843624,
-8.8513893444
],
[
24.6183376043,
-18.9370456508,
-4.6228548894
],
[
25.270901,
-19.5342938532,
-3.7569302251
],
[
23.6688466461,
-18.1244463172,
-4.622668753
],
[
24.3290877124,
-18.3409482926,
-7.0172002106
],
[
23.7506151831,
-17.8010503053,
-6.4312747022
],
[
25.130556293,
-19.2305031185,
-6.1779802596
],
[
24.9026648905,
-20.2532249446,
-6.4797196019
],
[
26.7253610596,
-18.9725941965,
-6.3159122561
],
[
26.7648084161,
-17.9111728925,
-5.992258934
],
[
27.1416270731,
-19.6704148691,
-5.5512726776
],
[
27.3341684394,
-19.1644983113,
-7.7015227784
],
[
27.228971013,
-18.1403882241,
-8.642578543
],
[
26.7393460236,
-17.195858324,
-8.3532703087
],
[
27.7369147471,
-18.2744092141,
-9.9334694681
],
[
27.6039248855,
-17.4849080274,
-10.672402423
],
[
28.2877025733,
-19.4956398758,
-10.2974430851
],
[
28.7448880582,
-19.6716841239,
-11.5588124618
],
[
28.1919136984,
-20.3587757729,
-11.9253921117
],
[
28.0240737732,
-20.2926074586,
-8.0734055616
],
[
28.142265804,
-21.1171097512,
-7.3592043899
],
[
28.4589159946,
-20.5131542204,
-9.3697215331
],
[
29.0280241524,
-21.403380402,
-9.6638571424
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_3897",
"chig_aimd_train_dir57_file5780_ix41_1148641"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884315800935845429907982
|
488431580093584542990798267200692165372499266016959339257243603483558441347854600522943890063448121388738209257156313003821909460086615670686197192606752
| 2025-04-16T21:52:07
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.874694
|
[
[
0.7232859930441851,
2.011007314498448,
-0.7871306204274214
],
[
-1.411899352303943,
-1.9222879890681133,
1.787973959105692
],
[
0.2919437414747239,
-0.4120475665998756,
0.3576261904952442
],
[
-0.36654293447666875,
-0.5805109717203072,
0.9565407205521952
],
[
0.21312530061846377,
-1.4346934242374005,
1.9221118143915754
],
[
-0.3194877213859126,
-0.08047294754931368,
-0.9007996167156295
],
[
-0.548254787927863,
-1.1791906756792836,
1.5733715727521922
],
[
-1.1425030414808903,
0.43947642874248827,
-0.8578118418776971
],
[
0.60748089206851,
-0.01855729450426568,
0.37230630059435255
],
[
0.20627406954688204,
0.7792055164966355,
0.8417850620533517
],
[
-0.5702306053201524,
-0.20618654684487325,
-0.13432480022900953
],
[
0.15296151660566454,
-0.10257490604265755,
0.17942175680907654
],
[
-1.657270711358111,
1.3854200777360068,
-0.530431477023387
],
[
1.24386383534419,
-1.086638384346081,
0.18607599649381207
],
[
1.5692746618471651,
-0.7396480389134595,
-0.5775174607494595
],
[
0.7529314429907092,
0.4562097984643126,
0.16737257684659554
],
[
-0.3871173001813767,
-0.12828772566386104,
0.13492628886910796
],
[
1.370940425754324,
-1.5063974237273425,
-0.9853349139885804
],
[
0.06952187218529163,
0.06237662752999381,
0.4676548176285876
],
[
-0.9139573667756342,
2.514482180262537,
-0.08868345810241623
],
[
-0.17050971767629558,
-0.452824163257438,
-0.12180167139272632
],
[
-0.9274534958631293,
-0.48110254310262257,
-2.605846808883597
],
[
1.3111967882628797,
3.847809877212352,
-1.7755223445130195
],
[
0.3736142566806928,
0.4155260361713109,
0.4447571737176438
],
[
-0.22459865772014456,
-0.5790982436343572,
-0.4835597775199792
],
[
0.5300911414972417,
0.8790725903046223,
-0.2642568174316106
],
[
0.1886553256791214,
-0.9250470895937277,
-0.2992591552536637
],
[
-0.11238043919896439,
-0.44398968473824235,
0.2123929687498058
],
[
0.4261613206793816,
0.6185157812226257,
0.0015710793046414696
],
[
-0.2833686690984985,
0.09667847624731461,
-0.011588512966197279
],
[
-0.8376350209171122,
-0.14322024585859283,
-0.44175409250233144
],
[
-0.8317931689987182,
1.02608445164388,
0.10837361975078698
],
[
0.6102906091747332,
-0.3145262693720897,
-0.5440407619385259
],
[
0.8563461740402368,
-1.4626596078507277,
0.8392015477568717
],
[
0.3886384928520197,
-0.27495382280546177,
-0.19388272273197624
],
[
-1.7550532895933644,
0.8375877547395878,
1.6195001918894623
],
[
2.5883075766857995,
-0.8092958998160441,
-1.3608362313095683
],
[
-1.85727700820913,
1.1222484122831073,
0.24075459638825467
],
[
0.3774764394487349,
0.634884461227813,
0.2252377905916691
],
[
0.2526491721398996,
-0.3896071175123588,
0.5000495971734696
],
[
0.3856714313483877,
-0.6162834162570973,
-0.29682318653448514
],
[
0.1383788042205532,
-0.10332605730588998,
-0.3804037804921871
],
[
-0.6499179247801407,
-1.0894499817590786,
-0.22239234221445725
],
[
-0.23435637230779077,
-0.2468937245355489,
0.5775783489468277
],
[
-0.3119255520373652,
1.0154427642966781,
-0.6870064180694747
],
[
0.16961539098435732,
-0.2241260966270296,
0.1689231959100853
],
[
0.9662290814802811,
0.5683136937893886,
0.05208519970142004
],
[
-0.4516587077574302,
-0.5178989112784306,
0.8469841919184043
],
[
-0.8523568868880749,
-0.38050343130894687,
-0.6929119419100269
],
[
0.045546562147931825,
0.046319177752460285,
0.55913834912202
],
[
0.9533179454906764,
0.038870972409721566,
-0.0333100834943065
],
[
-0.40738974195245126,
-1.2569220706443651,
-0.2787138894051702
],
[
-0.21368568373883376,
0.7731910056127784,
-0.175032889501117
],
[
0.31656980092430204,
0.42335130152677347,
0.8450252741710347
],
[
0.14235302170713485,
-0.5327883340799769,
-0.3823400474818299
],
[
-0.0031512526544922826,
0.38136576013205914,
0.4330094088358775
],
[
0.7451364992826935,
-0.10553513204612017,
-0.39119916863220927
],
[
-0.4064266357611978,
-1.1830748751797582,
0.02168997538779633
],
[
0.23040946961050038,
0.11331595848706633,
0.21416812256507559
],
[
0.39612761867706187,
0.012835406702298846,
-0.028209692864581803
],
[
-0.8017319045834944,
1.098196113071269,
0.1326493326053014
],
[
0.17248156355316535,
0.06689080871287276,
-0.5401799723934482
],
[
0.44546094723666924,
0.6666168340027038,
0.848982362090114
],
[
-0.6269463584179231,
-0.14138047588606953,
-0.353163776253138
],
[
0.13591770578638113,
0.4620596396456432,
-0.12481401264270282
],
[
-0.6109759524220043,
-0.5345424317247411,
1.0231315999260302
],
[
0.09863046325466378,
0.20589499044931517,
-0.4598263984734848
],
[
0.41697148050667787,
0.06357128628948298,
0.08948430007766776
],
[
0.35183003193626244,
-0.7131840272119445,
-0.9179107321771055
],
[
-0.5168320807259295,
-0.6634634398121315,
1.046962071918998
],
[
2.320840019788709,
1.633705150371506,
0.4608127323038486
],
[
-0.752283020151996,
-0.42574188165406346,
-0.24454030427701387
],
[
-0.2714227481825642,
-0.6292749020273547,
-1.1751951952156627
],
[
-0.38579567309469776,
0.648744425594424,
0.11187790748528219
],
[
0.5554526920573952,
0.4729839852651735,
-1.363530544927662
],
[
0.4291767449793946,
-0.3943017591650742,
0.30798015957199915
],
[
-0.49403764143876033,
-0.2087329366474001,
-0.07458898873218572
],
[
0.1286507418802577,
-0.36220057686970203,
1.1949382040968313
],
[
-0.2199284763823265,
0.5821944775874469,
0.47465989099219663
],
[
-0.090332138837722,
-0.3787810104386537,
0.020820454595357894
],
[
-1.689925762368039,
-2.2867448170579956,
1.077733730383467
],
[
0.46723980045349833,
1.3848397051314632,
-0.42361612817783983
],
[
0.5603379494692112,
1.2727160080807773,
-0.7742777494575722
],
[
1.182091774062054,
1.0430603537282013,
0.3997160657862532
],
[
-0.2595926171564407,
-1.3536075320544723,
0.07770834419998024
],
[
-2.1602161006940763,
-0.5409300923451503,
0.9656501048198406
],
[
0.012406304913803394,
0.3768562130482201,
-0.21672566087245662
],
[
1.013520728861926,
-0.3069503528313228,
0.07163843909759336
],
[
-0.446184040839772,
0.5774834410746519,
0.313828493242544
],
[
1.0270886007686741,
-0.05232580821892469,
-2.222502304788311
],
[
-0.052861007201529156,
0.313292654792368,
0.07178271386629456
],
[
0.1983159527625713,
0.7441119715509059,
0.6108709708947223
],
[
0.01011925866805899,
-0.5466546904011652,
-0.08850459766207806
],
[
0.623798684060693,
-1.0495502148722406,
-0.36784789731054635
],
[
-0.23267302970896717,
0.35368124973888615,
-0.3989885204003969
],
[
-0.7023484587393187,
-0.4540953268287347,
1.2508961200938233
],
[
0.08222541251091639,
0.959778916306174,
0.21344921679428205
],
[
1.7997944790702716,
-1.137796854037085,
-0.8300448782637317
],
[
-2.2844243688359063,
1.2062679721567386,
1.5805766470819418
],
[
-1.3503508897019076,
-0.16596073040955286,
-1.2510347566633404
],
[
-0.08570208885201268,
-0.4727018684994273,
-0.6720249962929185
],
[
2.4759934353077453,
-0.6256243231604539,
0.4622490825940063
],
[
-0.7043257060763144,
0.13796879121935385,
0.31784514144335346
],
[
0.12138282829676204,
-0.25108760049353507,
-0.03560603602669669
],
[
-0.900132173118085,
0.9097700732519275,
-1.0649141035639238
],
[
0.012721107996442094,
-0.7610563492445177,
0.7623468682746936
],
[
1.635059890993838,
0.9394996635251774,
1.4789319949241904
],
[
-0.5118643918624297,
-0.09936538836840988,
-1.4634848529969657
],
[
0.032000105601984644,
-1.4317404419048978,
0.02454230008225653
],
[
-0.20209030261880395,
0.41299612558416043,
0.3263544602263896
],
[
1.3242699490082892,
-0.6465321507951974,
1.4734298091318456
],
[
-0.23007824173525737,
0.6747577677628807,
-0.3308325699959547
],
[
-0.44815974529117997,
-0.08284847161671632,
-0.4519901696505931
],
[
-0.18468496948821664,
-0.10107782266003214,
0.13118002932666825
],
[
-0.8608444556102618,
0.743401610155324,
0.2895088938646495
],
[
0.5346613073857271,
-0.3074594098353736,
-0.42590191725754994
],
[
-0.307408627946775,
-0.19059475463182032,
-0.7234897464604584
],
[
0.31825139927328144,
0.2986900427206571,
0.33606778215887567
],
[
-0.5255702064483515,
1.7956113978691213,
0.8562393339752893
],
[
0.19681044745597137,
-1.033012005210983,
-0.4293015227900094
],
[
0.41156182975364763,
-0.4894665095460709,
-0.24798899914986128
],
[
0.02182967320136823,
-0.022579491106685477,
-0.18053479229504704
],
[
1.1121541799267751,
0.620126314315864,
0.8741035463140985
],
[
-0.8510817504544186,
0.01876317040864884,
0.5687429479616458
],
[
0.5479327275685716,
0.9201342888169778,
-0.828605216347895
],
[
-0.6598651095275361,
-0.11944355444896347,
-0.005326109076796822
],
[
0.16894819501042588,
-0.5465840142682441,
-0.04178932009009269
],
[
-0.3758149067758098,
-0.002402482387536974,
0.365321709241004
],
[
0.5960261557182857,
-0.391839210364027,
-0.16585743870934297
],
[
-0.07449564823584494,
0.1906445106511659,
-0.07501293668416815
],
[
0.9025587539090851,
-0.35795131213546333,
-1.5473990422204948
],
[
-0.5313231506051879,
0.0589984346371969,
1.2518796484302883
],
[
-1.0461699103758884,
-0.13886443766351428,
0.5161624955923051
],
[
1.170307252040046,
-0.8517346359604399,
-0.6711338288428977
],
[
-0.8560594775982227,
1.113935869916968,
0.04137636009578689
],
[
-0.04213838230773607,
-0.33625176922434086,
0.20635813368172712
],
[
0.17455535688777538,
0.4484822355903706,
-0.20755071893360125
],
[
-0.15313115510727904,
0.1351247687187697,
0.17889054429452467
],
[
0.1442746299231264,
-0.6505192038925667,
-0.1444831045148749
],
[
0.12398922464774982,
-0.04113924552024776,
-0.09543122059977892
],
[
-0.04435201767626393,
-0.9339555177755832,
0.5407671832192996
],
[
-0.3362233850275788,
0.843997462024954,
0.17994559503801583
],
[
-0.5275434754807102,
-2.388077966874233,
0.11848596128451856
],
[
0.9406596440943171,
-0.1069352013952915,
0.10861225272166626
],
[
0.8899829057335185,
0.8723986414129893,
-0.31871953851616747
],
[
0.19976680672147992,
-1.51877613085344,
0.22013315498572456
],
[
-0.012843480320532275,
0.14199724099828206,
-0.28812430779412607
],
[
-0.9992528984724727,
2.31956667930653,
-0.001774062638690237
],
[
-0.4503069603875609,
-0.49705274192327964,
0.23154222518792275
],
[
-0.23345904964225123,
0.24865463319023498,
-1.2590921732375313
],
[
0.11404365897782298,
0.39237624883632677,
0.36525201543911834
],
[
-0.7887259750095352,
-0.635923119832363,
-0.16284138582631275
],
[
0.23167024931689018,
0.13180048158168706,
0.6318279477349031
],
[
0.18962012713972418,
0.3842683959581397,
-0.03638025982413918
],
[
-0.1739791612309866,
0.0998801924171891,
0.9588557183336638
],
[
-0.6239320878806776,
0.029150474834740855,
-0.1644611272525816
],
[
0.13128857010324227,
0.10064297926908554,
-0.15684895153993725
],
[
0.3403289056151438,
-0.42678674989690424,
-0.21804907030492013
],
[
0.4400153529638394,
-0.24322542017179183,
0.26861086232887477
],
[
-0.1106704049515895,
0.6115686953226345,
-1.1513631340777508
],
[
0.1311792891769684,
-0.734408176324667,
1.124979989173223
],
[
-0.27970725737882135,
0.4059778274869435,
-0.5671096280537508
],
[
-0.21825852178542687,
-0.8418180667434606,
0.08381448398399717
],
[
0.3874206581550535,
-0.02680533227983443,
-0.17143301088865676
],
[
0.3409302228235103,
0.20213237414273624,
1.0698556123529293
],
[
0.22688258281991194,
-0.05270008722799686,
-0.3210927768271441
]
] |
[] | null | null | null | null | null | null | 4.435917
| 1.138378
| null |
CO_1227542907857125417935763
|
12275429078571254179357634923405887736701330105084246914936945961215804903108718509396872151698543887793965550841732901264995032469244656145632393060491821
|
7937009166823336095361249718514855050700783800610949270027380949953092473040491508666711359086685423503330769063752799201565900408419324181357527942310073
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.6103691071,
-10.1752826348,
-19.6700621442
],
[
11.7912598605,
-9.8881117989,
-17.8125030079
],
[
9.8393916546,
-9.5608295384,
-19.9502720841
],
[
11.3011178243,
-10.1509521048,
-20.4456149932
],
[
10.2204689697,
-11.4177820271,
-19.1344392538
],
[
9.2641605934,
-11.2848045459,
-18.5918354318
],
[
10.1600309264,
-12.5722590022,
-20.1787291224
],
[
9.5004677169,
-12.2111062572,
-20.9243682133
],
[
11.0921149045,
-12.7037085487,
-20.7185798032
],
[
9.6528920732,
-13.9451663302,
-19.6123141347
],
[
10.6467956542,
-14.9285222815,
-19.3724495335
],
[
11.6519836686,
-14.7074996471,
-19.7206495225
],
[
10.343878134,
-16.1657817079,
-18.8017692041
],
[
11.0411408376,
-16.9390274476,
-18.7123640804
],
[
8.9975215165,
-16.4653376984,
-18.4742595469
],
[
8.7433997906,
-17.7807050928,
-18.18047718
],
[
7.8101090698,
-17.8692963261,
-17.9692552422
],
[
8.3392772374,
-14.1878782796,
-19.1236418284
],
[
7.5269552393,
-13.5088897944,
-19.3815392968
],
[
8.0426154557,
-15.49589818,
-18.6063695378
],
[
7.0283573621,
-15.6220580083,
-18.2466469794
],
[
11.0466697998,
-11.6637370782,
-17.7433455264
],
[
11.4542908447,
-10.6308654819,
-17.0999719949
],
[
11.2971666736,
-12.7669973891,
-17.1035311601
],
[
11.0098606025,
-13.6640420226,
-17.4367939725
],
[
12.5485809947,
-12.6462491556,
-16.3383255338
],
[
12.3873224299,
-11.8734449316,
-15.5557809468
],
[
13.0250331494,
-13.9835956081,
-15.7996953001
],
[
12.3451738011,
-14.8139034179,
-16.1333282075
],
[
14.036236985,
-14.2078384473,
-16.177026116
],
[
13.077433241,
-13.9905257891,
-14.2850252993
],
[
12.3349355927,
-13.1255018352,
-13.4819953753
],
[
11.5916013037,
-12.3885904782,
-13.831766224
],
[
12.3885496994,
-13.152904742,
-12.1037020331
],
[
11.776555059,
-12.4906095544,
-11.4786911195
],
[
13.1912028069,
-14.1841464804,
-11.5306592884
],
[
13.1826139016,
-14.3484560763,
-10.1472865837
],
[
14.0872045618,
-14.9072537944,
-10.022123342
],
[
13.7339173355,
-15.0603348445,
-13.7027926697
],
[
14.2029224085,
-15.7308644986,
-14.4197094216
],
[
13.803969767,
-15.1451562294,
-12.3193617652
],
[
14.3491943823,
-15.9066089619,
-11.7654088948
],
[
13.5756056268,
-11.9361261166,
-17.3655743485
],
[
13.4014515753,
-11.9406139861,
-18.5904356941
],
[
14.5752786027,
-11.401047815,
-16.7033026336
],
[
14.5500703324,
-11.4669755859,
-15.6958104293
],
[
15.8814264732,
-11.1521243341,
-17.2743205812
],
[
15.8798091166,
-11.1784284118,
-18.3984109573
],
[
16.277807121,
-9.6685899756,
-17.0363640759
],
[
16.1087191551,
-9.3456554257,
-16.0222000696
],
[
17.3009471863,
-9.5022339025,
-17.3056721815
],
[
15.4124110064,
-8.7076003648,
-17.994258237
],
[
15.1590574728,
-7.630392361,
-17.4487841148
],
[
15.0808591684,
-9.2010823138,
-19.116290794
],
[
16.6628394859,
-12.3298216373,
-16.57889571
],
[
16.0891182475,
-13.0841029994,
-15.7827160007
],
[
17.9390838378,
-12.6070045398,
-16.9227163315
],
[
18.6027377164,
-12.0398319345,
-18.1371278797
],
[
17.9482165662,
-12.2295064438,
-19.0109772138
],
[
18.7077012324,
-10.9618965707,
-18.0240459805
],
[
18.6040382789,
-13.8508818322,
-16.374503328
],
[
17.8195249006,
-14.5724589979,
-16.102429089
],
[
19.537623218,
-14.2471992069,
-17.5511518577
],
[
19.0330641776,
-14.9002664685,
-18.2454632164
],
[
20.380634185,
-14.8481177023,
-17.1801089068
],
[
19.9068801403,
-12.8759267786,
-18.2361011175
],
[
20.2617191045,
-13.0498289755,
-19.2406695045
],
[
20.6576732569,
-12.3804458631,
-17.6349521012
],
[
19.3442567101,
-13.4589384838,
-15.0439879484
],
[
20.2115951484,
-12.5748368795,
-15.1267941671
],
[
19.0567259047,
-14.2828810738,
-13.9728613305
],
[
18.2020510773,
-14.7881175273,
-13.9506872797
],
[
19.8107201772,
-14.2396409502,
-12.6339592971
],
[
20.0279028397,
-13.2083130083,
-12.3937584797
],
[
19.0268228889,
-14.9951876909,
-11.5198983198
],
[
19.1677567273,
-16.0497550215,
-11.7226412504
],
[
19.5226199788,
-14.7436213989,
-10.5725514221
],
[
17.5212702878,
-14.7803786112,
-11.5441561796
],
[
17.2439905295,
-13.7370214783,
-11.6053585843
],
[
17.0620392608,
-15.2062420588,
-12.438659845
],
[
16.9568357675,
-15.5681951282,
-10.2957581869
],
[
15.7019733127,
-15.8941935197,
-10.2904891665
],
[
17.7341248635,
-16.0520798309,
-9.4458090039
],
[
21.2134097361,
-14.8852323461,
-12.8327681846
],
[
21.4981431504,
-16.0033811875,
-12.4819511048
],
[
22.2496716355,
-14.0279794387,
-13.2646784748
],
[
21.942446401,
-13.1580080138,
-13.6717026538
],
[
23.4836393965,
-14.5468580461,
-13.7457595159
],
[
23.5017047471,
-15.6454988279,
-13.9186611477
],
[
23.8156699128,
-13.8320425535,
-15.0210702884
],
[
24.7796413525,
-14.2618523592,
-15.3422462817
],
[
24.0014223113,
-12.4774029372,
-14.6382543148
],
[
23.6440781383,
-11.8339849314,
-15.2714096051
],
[
22.8582610568,
-13.9579508825,
-16.2143871784
],
[
21.875229917,
-13.6147724921,
-15.9110812915
],
[
23.2859576964,
-13.4206051681,
-17.1269855248
],
[
22.7738884125,
-15.0477855455,
-16.4966671824
],
[
24.764118015,
-14.2661815675,
-12.9015521697
],
[
25.8345501817,
-14.7680007788,
-13.3538560754
],
[
24.6944495855,
-13.4900120152,
-11.7716716395
],
[
23.8360181573,
-13.0370825211,
-11.4583932912
],
[
25.7742059047,
-13.3885895309,
-10.8905161444
],
[
26.2666965171,
-12.407774217,
-10.8127385282
],
[
26.5699267645,
-13.9807795919,
-11.3514171583
],
[
25.544485421,
-14.0104834227,
-9.5083867073
],
[
26.22370824,
-13.5973179794,
-8.5814147951
],
[
24.5181688306,
-14.9159605451,
-9.490071281
],
[
23.9928231562,
-15.1468792411,
-10.2856417165
],
[
24.1102621423,
-15.5472854978,
-8.2704261185
],
[
24.3693769519,
-14.8786778361,
-7.4621758988
],
[
22.6071113925,
-15.8058175691,
-8.2628024505
],
[
22.3756976293,
-16.5606633191,
-9.0370570821
],
[
22.1196430695,
-14.4803729173,
-8.4142963215
],
[
21.1771622209,
-14.5147817825,
-8.6258051208
],
[
22.1984121203,
-16.4462463799,
-6.9135138784
],
[
22.6543532194,
-17.3928950546,
-6.648092442
],
[
22.4076492253,
-15.7662593989,
-6.0511487192
],
[
21.1107848894,
-16.6597504091,
-6.9849122237
],
[
24.9242174665,
-16.8571722512,
-8.0909901634
],
[
24.645150178,
-17.8966086245,
-8.6396340472
],
[
25.9361174735,
-16.5781725435,
-7.2330335065
],
[
26.0124759521,
-15.6264997558,
-6.8979443402
],
[
26.7874488277,
-17.5484194086,
-6.6029972998
],
[
27.555433196,
-17.9599988838,
-7.3166627556
],
[
27.5782156974,
-16.7585744164,
-5.4817417582
],
[
26.9546482364,
-16.4415016776,
-4.650842201
],
[
28.3543456322,
-17.3633614948,
-5.0287718555
],
[
28.2411842464,
-15.5036956646,
-6.0776065171
],
[
29.1621680022,
-15.5291595542,
-7.0680613721
],
[
29.6292631344,
-16.4009636499,
-7.5189103249
],
[
29.5709097226,
-14.2514923527,
-7.4171297754
],
[
30.014857673,
-14.0890835496,
-8.3437040908
],
[
28.8288305108,
-13.3337557558,
-6.7288127178
],
[
27.9848292941,
-14.0861758153,
-5.8366812326
],
[
27.1487728859,
-13.4168866829,
-4.9743236608
],
[
26.4917686951,
-13.9171248089,
-4.2805175627
],
[
27.028728888,
-12.0410551407,
-5.1165212478
],
[
26.3134408992,
-11.5097975061,
-4.5072194717
],
[
28.7264883802,
-11.941410333,
-6.8487938327
],
[
29.3065102097,
-11.3806768524,
-7.5720888393
],
[
27.789267469,
-11.3109460331,
-6.0614440218
],
[
27.6859935544,
-10.2604197855,
-6.1969882209
],
[
25.9067971616,
-18.5911545943,
-5.9072488919
],
[
24.7387293978,
-18.31848246,
-5.6119707983
],
[
27.0621778589,
-22.1637719693,
-5.5288140914
],
[
28.1106484958,
-21.6328706951,
-6.0194579484
],
[
26.8399046283,
-23.2899232976,
-5.0518465615
],
[
26.5405377691,
-19.8121206258,
-5.7028897049
],
[
27.4942402573,
-19.917672908,
-6.0776478922
],
[
25.889505967,
-21.116118715,
-5.5184369961
],
[
25.3418762984,
-21.24178761,
-4.5898419113
],
[
24.8735103744,
-21.3609650635,
-6.6851569168
],
[
25.2626104142,
-21.1384536099,
-7.7002257004
],
[
24.6780093156,
-22.4577190639,
-6.6717317647
],
[
23.4779773748,
-20.711734624,
-6.5230797085
],
[
22.8732057476,
-20.8187000278,
-5.2482948136
],
[
23.3806928754,
-21.3239061104,
-4.4284714094
],
[
21.5876660797,
-20.3204548238,
-4.9796690731
],
[
21.0641987851,
-20.329900291,
-4.0286840534
],
[
20.8464697438,
-19.8087235867,
-6.0196567539
],
[
19.5751282698,
-19.3455800073,
-5.7525384551
],
[
19.3170521883,
-18.7661948538,
-6.4652132087
],
[
22.7245643962,
-20.0548465932,
-7.5225290234
],
[
23.1211157034,
-19.8820349962,
-8.5102952898
],
[
21.3841904374,
-19.7075813466,
-7.314487424
],
[
20.7585648895,
-19.2303305217,
-8.0639795039
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_15117",
"chig_aimd_train_dir32_file3268_ix138_649338"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884569216294734079710660
|
4884569216294734079710660141068244438934019277373937902172428649387676889928437342759669708308899730428909904726215199197182668436496576263239886459990735
| 2025-04-16T17:49:49
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.449416
|
[
[
1.9315397541919923,
1.6545157598874005,
0.37364952807925755
],
[
0.21919847652945076,
0.12793473956435295,
-0.1174126027205102
],
[
-0.8467771132707589,
-0.1416555721142215,
3.01828478540218
],
[
-2.2649853682805405,
-1.3114960672497915,
-0.4105255303762659
],
[
-0.7816783185479367,
0.006618579163350603,
1.1297953759091444
],
[
-0.6996616853962923,
0.00017297461754109525,
-0.20054678572706658
],
[
0.8372500832081342,
-0.24363343857839556,
-0.07089861865550147
],
[
-0.08966762862759114,
-0.6575342611137082,
-0.9486048817296227
],
[
-0.3236735318890811,
-0.0934411975170449,
0.3481289405734846
],
[
0.4621519651572853,
0.5248267179114234,
-1.381926456864833
],
[
0.25138865910509284,
-0.7054621705656519,
-0.43182225225551524
],
[
-0.0787840347797709,
0.142781372461376,
0.22880968501474183
],
[
-0.4987792608283081,
-0.08143399655978369,
0.05218612945332302
],
[
0.5453810941319579,
-0.24852084841084618,
-0.8837282380411647
],
[
-0.29833745934966216,
0.10019997246233164,
1.6281231726319223
],
[
1.09748537615856,
0.23587704524096073,
-0.2535944766424159
],
[
-0.6563270089247669,
0.14914223258768983,
0.4715793008649325
],
[
-2.2768489747537513,
0.140410539636924,
1.5665121347265853
],
[
1.4320237260391042,
0.37356221218378255,
-0.031282726389947044
],
[
0.267194403561901,
-0.03222044980031696,
-1.1983477309006352
],
[
-0.0937280898810384,
-0.17314380433370175,
-0.0465403029175715
],
[
1.1538871506786885,
-0.20226828685251216,
0.576788171113759
],
[
-0.15927268329882066,
0.45692345515874205,
1.0768032098269777
],
[
1.9729505965561496,
0.7298528651318122,
-1.9165280379793752
],
[
-0.5766281844907675,
-0.472791712332664,
-0.13105850055554483
],
[
-1.3730473516725574,
0.3944816128210023,
-0.6177938522668448
],
[
0.5738190442659279,
-0.06913888009041447,
0.10973771020535689
],
[
1.8530470172996125,
-0.9473703909432709,
-0.5846131044903122
],
[
-0.5053524813322946,
-0.49759928261157904,
0.556595368906162
],
[
-0.484489609628402,
0.7246903726769027,
-0.159017571112565
],
[
-0.8007601751040099,
1.2003148719288612,
-0.9960717595527099
],
[
-0.4586800943469609,
0.726366482489321,
0.4033555886670123
],
[
0.5919708210899655,
0.04895768353895681,
0.06048298445541949
],
[
-1.2518180853905467,
0.07675171703973921,
-0.551668366507046
],
[
-0.16992764708126418,
-0.5861277283323689,
0.35904112270346206
],
[
1.1927933210162327,
0.9614265466819791,
-0.5380822248757209
],
[
-0.8798685124612806,
-0.41418640058936107,
0.4160809280339812
],
[
0.007078345462756915,
0.24109532375835876,
-0.02793328504762349
],
[
0.6235794936251282,
-0.7324423659332174,
1.2170326767378798
],
[
0.3201940827077489,
-0.07617614180255179,
-0.07551240711692263
],
[
-0.3916281697385765,
-0.7115099691380325,
0.41003973094385004
],
[
0.06993113687337531,
0.27116163316455155,
-0.08471668837218947
],
[
-1.3222097668089685,
0.4535189978361545,
-0.07811258022392663
],
[
0.20100473430588645,
-0.5824621478283528,
0.07679379672708729
],
[
-0.22269043750607695,
-2.363871202229627,
-0.49370973335261226
],
[
0.07622789241649293,
0.39164133732827366,
0.27065004278046184
],
[
0.9482514085463046,
0.4883963401565046,
0.9244526487026096
],
[
-0.819719474298568,
0.7808547088059985,
0.13210252524541893
],
[
-0.12169224896724513,
-0.08622928224484877,
-0.22816656295402613
],
[
-0.033874561928273185,
0.2275863753869076,
0.17790760916627524
],
[
0.19679850709978386,
0.10716555938368078,
-0.11017294544026224
],
[
-2.3717365499567036,
0.32913958096078544,
-0.756577442181342
],
[
-0.23241684811524074,
0.2551001914766883,
0.19258095995709515
],
[
2.8203364802339066,
-0.6759587531696206,
0.30615555994718446
],
[
2.092992474961017,
0.12376827091437057,
0.016124748977448984
],
[
-0.004099349045214684,
-0.05750026552026912,
0.7232781126267924
],
[
-2.6089260003456194,
0.10907713476164516,
0.4550814565737034
],
[
0.925990402222787,
1.2615448796802535,
-1.349727999306701
],
[
0.08955981167388538,
-0.24258116611741748,
0.3873120874459549
],
[
0.4337292751685977,
-0.09166123272872596,
0.08124969656337924
],
[
2.293515867059518,
-0.18020720258211548,
-1.1186120078271866
],
[
-0.5321664886019937,
0.016913724067255297,
0.061820271694755395
],
[
-0.9557527903796121,
-1.587123537848811,
-0.047347711000270715
],
[
-0.2015556914021376,
-0.10581710459152047,
0.4868250948624084
],
[
-0.7529994442443841,
0.03517052051451529,
0.37649348255137666
],
[
0.5542116705383977,
0.4542383389891244,
-0.5067899472892793
],
[
0.3075908245030397,
0.008864087228328809,
0.04140950628510317
],
[
-0.3507868834530183,
-0.34084754646935245,
0.20705375194836104
],
[
-0.46050587766706763,
0.6393003576055105,
-0.5662990580079954
],
[
-1.070020937849859,
0.8181492140566458,
0.4576906856299763
],
[
0.3360687889801586,
-0.028888197890544996,
-0.3894548425961665
],
[
1.367499559597236,
-0.1421164431959004,
0.9948650951297067
],
[
0.1167162089293746,
0.04782355378654022,
-0.08076414747571485
],
[
-0.5434732358293245,
-0.614434242029564,
0.03843702155223657
],
[
-0.12850461129502969,
-0.8606138581616753,
-0.4682519442835063
],
[
0.14020994546256815,
0.20927617115229757,
0.012336254642760867
],
[
0.2289048051357286,
0.4578410230954837,
0.28964530182165105
],
[
-0.3939872989458994,
0.7754519126011078,
1.0058563725954413
],
[
-0.33963123288886504,
-0.06893259329410234,
-0.7767775043867305
],
[
0.2066106879976965,
-0.30003014633844655,
-0.2686855984005907
],
[
0.5186921639981199,
1.7979409918380533,
-0.06029753069624762
],
[
-0.46194410554286097,
-2.0096939106926257,
0.27683176218916145
],
[
0.2192893516742178,
0.10845043205125655,
0.7010870259596643
],
[
-1.1225492504824386,
1.6576857747925566,
0.4547749856174653
],
[
-0.9940597768814541,
-1.7072547566762735,
0.098829939041054
],
[
3.3312215288710423,
0.9270406637623378,
-1.0978749887836567
],
[
-0.561751246273129,
-0.1587625051856656,
-0.25429367048517343
],
[
-0.5802001741536913,
-0.3761458761428856,
-0.3106428916554732
],
[
-0.09820207440448217,
-0.13621362960939615,
0.7543197080406232
],
[
0.2844156571083106,
-1.5102900152192669,
1.1325950846675878
],
[
0.40370825095102675,
0.42492674553773324,
-0.7239738587869406
],
[
-1.738961308566966,
1.269146739556456,
-0.14426098613417376
],
[
0.5053784001774829,
0.08799960059682206,
0.7390462400635605
],
[
0.18743847331319075,
0.1421069681912867,
-0.2880077532643679
],
[
-0.38536462297096297,
0.36522095092083295,
-0.2282087650926113
],
[
0.24937957988872594,
-0.21995034345213565,
0.1446610016721478
],
[
0.4324574258703732,
-0.22748361430872516,
0.2544393847361953
],
[
0.8052325541556782,
0.7383372174681709,
0.6517831510042897
],
[
-0.8591126196004042,
0.18323177262897133,
-1.2432668855632805
],
[
0.02566496839887966,
-0.2631198168779685,
0.3556712428890956
],
[
0.24381147179259863,
-0.7259792481393627,
-0.5583072290375392
],
[
-0.22188030828477528,
-0.370153134367848,
0.7224141429571029
],
[
-0.5577901038575321,
-0.3989387017948635,
-0.027902359307406796
],
[
0.1276463233627421,
0.2970220473435512,
-1.358125000372783
],
[
-0.2272570931257653,
3.3783305198239986,
0.787648940187275
],
[
0.17952935062941688,
-1.2474973989314098,
-0.06683095726931217
],
[
0.6031064821699451,
-0.8126328456899052,
0.4327397820963165
],
[
0.7702430056850565,
-0.1554027480069002,
-0.3298270820709683
],
[
0.7971245652205611,
-0.8417954649662287,
0.09494257757752356
],
[
0.031029347568981153,
-0.511224616802195,
-0.744685187560925
],
[
0.2029443945553666,
1.4247738835370676,
0.4057302446912008
],
[
0.1143811536352674,
0.2800943692775426,
-0.16934508668128428
],
[
-0.29423161222546484,
-0.40332643438802585,
-1.0356084122621614
],
[
0.020407758551496534,
-0.14693639328125796,
0.06513690426894937
],
[
-0.7248442312957617,
-0.239966807714879,
-0.3600912100901424
],
[
0.8454810458389727,
0.2716987995303655,
0.20958061213913817
],
[
-0.05749040411397389,
0.35212575439502086,
-0.02753056469787866
],
[
-0.7034318746316017,
-0.2985318765393904,
0.15074095593939346
],
[
-1.449111483246817,
0.7015506263433615,
-0.06784789302439902
],
[
0.5685543648930811,
-1.158340397404843,
0.7977545877200446
],
[
-0.3975266295033168,
-0.26519415716143757,
-0.2967123001364358
],
[
0.028898140930998295,
0.5924651186382367,
0.782061898408752
],
[
0.5347723080715977,
-1.3142375436421427,
1.1117363246041234
],
[
-0.23870963079599883,
0.8045259234411202,
-0.7602310442332303
],
[
-0.009952907301876226,
0.9118544327677308,
0.2862402757810955
],
[
-0.2653436918910573,
-0.06868203085158996,
-0.11287275847947166
],
[
-0.5697921428148646,
-0.050084400909820366,
-0.2042991270142827
],
[
-0.3063136499365703,
-1.2875717459075642,
0.03217061486795193
],
[
0.28800070551538753,
-0.19431401231590806,
0.5777417533199041
],
[
-0.3609950145078329,
0.12010380063490432,
-0.380431378279893
],
[
3.220032703477471,
0.6328867155537252,
0.9326788112449533
],
[
-2.1801169818735424,
-0.3784156322739501,
0.06280842596684427
],
[
1.084320597397545,
0.18265746000009545,
1.7610568288463764
],
[
-0.4978471320789048,
0.3398051299723924,
-1.7940997182990324
],
[
-0.43888132389355117,
0.2626221342332758,
0.7296085939617487
],
[
-0.2048430526883852,
-0.02477514791246704,
-0.09391957096221466
],
[
-0.3113548748496621,
-0.46145467066927226,
-0.37539768819959124
],
[
-0.2531560440696527,
0.21198711909066814,
0.29142595233689783
],
[
0.40223275708207307,
0.25062976348139787,
-1.5903153926123903
],
[
0.38169938805154946,
-0.17705586829346515,
-0.03650613969588791
],
[
0.53895857844719,
-0.20913647878100286,
-0.5192281276206716
],
[
-0.43262715961183884,
0.10755017055602639,
0.4849058921329414
],
[
-0.14620490496556673,
-0.13426655969950158,
-1.7189142423794994
],
[
1.3315230378286789,
-0.7845809625374331,
0.8150817343751681
],
[
1.3952407676343292,
1.9090657262541215,
0.28889148112144963
],
[
0.5760076506015905,
-0.15862454073738347,
-3.308166907916401
],
[
-0.5403236593962113,
-0.5578419415479086,
-0.11709848264366071
],
[
0.1773306488695392,
-0.10935097382376277,
-0.8781970231422092
],
[
-0.08627681237281754,
-0.11473458328036767,
0.32178572565680896
],
[
-0.6989208662963332,
-0.5207049085881843,
0.744479406896393
],
[
0.14188377496083765,
-0.2257277751352554,
-0.21730623756239534
],
[
-0.30076746605416277,
0.7419066193282838,
0.907413520962861
],
[
-0.01718925295644503,
-0.24437118007059525,
-0.01924602012681962
],
[
-0.4198379034202373,
-0.18606493778653177,
0.4278402931296097
],
[
0.09222697921328138,
0.42050386943952045,
-0.35091808587187345
],
[
-0.32585891911777704,
-0.2254514924906728,
-0.24085669622975667
],
[
0.035139989339395945,
0.34896133142969277,
-0.10823473555765721
],
[
-0.542795136253013,
-0.10272445165683165,
-0.26242387479584084
],
[
0.2826660765536265,
0.10519137604875153,
-0.14693749534239192
],
[
1.451051192476792,
1.0590708801916742,
-0.4627895306529748
],
[
-0.546541763149164,
-0.7691061085346813,
-0.8954936739970152
],
[
-0.45914432059253657,
0.15942268878541857,
0.4590889154894524
],
[
1.5551804564273792,
0.3530189300453303,
-0.6881873758961006
],
[
-0.4519417687582714,
0.0945026538208062,
0.2783098819568664
],
[
-0.7197792073044529,
-0.6618000676495112,
1.7044572955783157
],
[
-0.23933484232243332,
-0.0013755627749177885,
0.4473119963286996
]
] |
[] | null | null | null | null | null | null | 3.627915
| 1.134643
| null |
CO_4314915760458624325861370
|
4314915760458624325861370152132568202374099439720117710785253654159861697844590590657241477495511541624228946381921074015309297762622012594914519183139232
|
6950792826311010184904931924991297728697672627451515101672913075569053596686598186250923072033364053325937632781526072390235541448278725915693469648639242
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.4483507359,
-17.8637381475,
-12.2439651042
],
[
14.3344434357,
-17.2329139106,
-11.4458384599
],
[
14.933048385,
-19.4595627262,
-10.4405419038
],
[
13.663570336,
-18.4330329864,
-12.2027397633
],
[
14.5155365604,
-17.0541596254,
-13.4827177925
],
[
14.7561922561,
-17.757998648,
-14.2736233009
],
[
13.2351847407,
-16.1886393794,
-13.7545192709
],
[
12.9243023877,
-15.6908172216,
-12.7940369948
],
[
13.5604652324,
-15.3948564359,
-14.4584218125
],
[
12.2942759435,
-17.1191937799,
-14.4950630265
],
[
10.9923830923,
-17.4630396433,
-14.1789088634
],
[
10.5429748358,
-17.1068396969,
-13.2649917294
],
[
10.2278329365,
-18.335781967,
-14.9944470115
],
[
9.223751934,
-18.5372909761,
-14.5641765994
],
[
10.7525834854,
-18.8428218773,
-16.2085244106
],
[
10.2020973187,
-19.7391412741,
-17.0942868416
],
[
9.2675573653,
-19.8877071483,
-16.9744625999
],
[
12.8121297681,
-17.6047273579,
-15.7533696056
],
[
13.6653708992,
-17.2052999952,
-16.2256954818
],
[
12.0560228787,
-18.4564971023,
-16.5142224143
],
[
12.4521112964,
-18.7541331641,
-17.4812051921
],
[
15.7217457088,
-16.1765374336,
-13.440054424
],
[
16.1352417565,
-15.5573032038,
-12.4670929966
],
[
16.4210391268,
-16.2490455773,
-14.5573626692
],
[
16.1263292405,
-16.8011177024,
-15.3377647319
],
[
17.7398213194,
-15.6112529254,
-14.8589528468
],
[
18.4536872958,
-16.0123952142,
-14.1589098099
],
[
18.0307298922,
-15.9576708879,
-16.3318641594
],
[
18.0305980878,
-17.034307421,
-16.5112797299
],
[
17.2645030573,
-15.5850347901,
-16.9897599269
],
[
19.4305243676,
-15.6160370095,
-16.9016464391
],
[
19.5997398679,
-14.7302322795,
-17.9900453727
],
[
18.6812477882,
-14.2701773536,
-18.3904005505
],
[
20.8692495081,
-14.3534518346,
-18.4566940553
],
[
21.0086556775,
-13.5552673131,
-19.2086226966
],
[
21.9820093132,
-15.0380064102,
-17.9973180179
],
[
23.1911114768,
-14.6656236494,
-18.5930314023
],
[
23.8825926569,
-15.216445658,
-18.1897072032
],
[
20.5793184281,
-16.2168477714,
-16.4623727814
],
[
20.4642954315,
-16.9003150168,
-15.61580476
],
[
21.8573684464,
-15.95806994,
-16.9768024971
],
[
22.6983155276,
-16.5151337691,
-16.564239712
],
[
17.6495572592,
-14.0712911908,
-14.7451820985
],
[
16.6167233016,
-13.4524033357,
-15.0107722853
],
[
18.7998361583,
-13.5012475925,
-14.3804244284
],
[
19.5341342605,
-14.1635086597,
-14.1371759002
],
[
18.8862268022,
-12.2010209625,
-13.8081002513
],
[
18.1981808615,
-11.6054386545,
-14.3614917709
],
[
18.6166256941,
-12.3391119995,
-12.2737540664
],
[
17.6318993556,
-12.8256720026,
-12.2656107116
],
[
19.3292687745,
-13.0817339283,
-11.8953982347
],
[
18.5750237557,
-11.0918195327,
-11.317335095
],
[
19.6791821361,
-10.8393424824,
-10.7306993898
],
[
17.4251418491,
-10.5425558064,
-11.2551182415
],
[
20.3108155489,
-11.9492575139,
-14.2608178467
],
[
21.2642391652,
-12.3453721219,
-13.5777120041
],
[
20.5583304439,
-11.536168291,
-15.5360556889
],
[
19.449121695,
-11.1807414219,
-16.4366130773
],
[
18.9697658058,
-12.0535236101,
-16.8989993166
],
[
18.6724658809,
-10.5613706043,
-15.9640410544
],
[
21.8733256428,
-11.3469899707,
-16.0517466392
],
[
22.3837691208,
-12.285944282,
-16.3465728871
],
[
21.7495766951,
-10.3922854298,
-17.3273404175
],
[
22.2528713973,
-10.8549435851,
-18.2008489005
],
[
22.2664426488,
-9.4318750745,
-17.2028135866
],
[
20.1697156008,
-10.3620055922,
-17.5685033858
],
[
19.8944044744,
-10.8042663407,
-18.5377375476
],
[
19.9004295064,
-9.3020690013,
-17.5757703771
],
[
22.8275208591,
-10.7531424317,
-14.9933742296
],
[
23.9812228357,
-11.1925596003,
-14.8477559297
],
[
22.1614950177,
-9.7008039838,
-14.4394057233
],
[
21.2673480283,
-9.3575313448,
-14.9852648733
],
[
22.6459889548,
-8.8020867719,
-13.3954111073
],
[
23.51916513,
-8.1739986654,
-13.7151168301
],
[
21.4368328834,
-7.8567350279,
-13.1597324722
],
[
20.5376610343,
-8.5006611392,
-13.1341861108
],
[
21.4921437483,
-7.4231816185,
-12.1704779372
],
[
21.2674901386,
-6.7801822894,
-14.2691449808
],
[
20.7611604773,
-5.9723975477,
-13.7029190268
],
[
22.2246049185,
-6.2934235905,
-14.4896872731
],
[
20.5084856336,
-7.0989724355,
-15.6216268742
],
[
20.2556815019,
-8.2965566479,
-15.8493346441
],
[
20.2658516661,
-6.1512969248,
-16.3946224172
],
[
23.2387423323,
-9.5225029385,
-12.1168955214
],
[
24.3276696036,
-9.0592782634,
-11.7419908134
],
[
22.4288911627,
-10.4314927047,
-11.3661615656
],
[
21.463211663,
-10.6471889215,
-11.577073467
],
[
23.1989302871,
-11.2493358204,
-10.4129680228
],
[
23.7362508512,
-10.557789454,
-9.7728132985
],
[
22.2565384815,
-12.244313324,
-9.6983086763
],
[
21.5645919599,
-12.7866405583,
-10.3664359425
],
[
21.4631330721,
-11.6379067881,
-8.722300777
],
[
20.7040258568,
-11.2498531722,
-9.2704362827
],
[
23.0333121378,
-13.3100751383,
-8.9018903214
],
[
22.4135261075,
-13.9539926313,
-8.2636359966
],
[
23.5964126594,
-13.9430858574,
-9.5808663287
],
[
23.7108285744,
-12.7435503552,
-8.2712938957
],
[
24.3030906787,
-12.1609165214,
-11.01219548
],
[
25.2636873771,
-12.5190726515,
-10.3061305716
],
[
24.0082706629,
-12.5144172422,
-12.2766667757
],
[
23.279179532,
-11.9155529338,
-12.6800774527
],
[
24.7886062332,
-13.4664635013,
-13.0364555171
],
[
25.7412191931,
-13.611447956,
-12.4882532153
],
[
25.0562373546,
-13.001689994,
-13.9489748205
],
[
24.0558197817,
-14.8368131048,
-13.315502392
],
[
24.599553693,
-15.695791736,
-13.9705981355
],
[
22.7760157328,
-14.89386069,
-12.7707763235
],
[
22.2168943735,
-14.0926301865,
-12.4423943118
],
[
22.3379365214,
-16.2195608017,
-12.4425326017
],
[
22.6902861083,
-16.8396164956,
-13.2532664967
],
[
23.096727977,
-16.9182199075,
-11.2348100484
],
[
24.115326635,
-16.5249083756,
-11.272738925
],
[
23.1782256536,
-18.3118575819,
-11.4849439477
],
[
23.3161100904,
-18.7328036669,
-10.6288658911
],
[
22.5127636417,
-16.6858612487,
-9.8406785272
],
[
23.2111065942,
-16.6725957059,
-9.023772955
],
[
21.877541813,
-15.8089336168,
-9.7677214033
],
[
21.8813502824,
-17.5404132979,
-9.650115061
],
[
20.8524437639,
-16.3299081231,
-12.4251605117
],
[
20.1227934243,
-15.4141720059,
-12.8352647881
],
[
20.3860788993,
-17.5218435007,
-11.9074284087
],
[
21.0283125932,
-18.307836737,
-12.0917499366
],
[
18.9842390492,
-17.9373923168,
-12.1004734682
],
[
18.4038979215,
-17.124840297,
-12.4712987749
],
[
19.0650118166,
-19.1615338716,
-13.0741904458
],
[
19.858001264,
-18.8922149987,
-13.7894481369
],
[
19.4943267218,
-19.9933952916,
-12.4824437108
],
[
17.7952138934,
-19.4090067618,
-13.8367682184
],
[
16.5203864816,
-19.5983717632,
-13.3703816555
],
[
16.2550419384,
-19.6020322231,
-12.3175669784
],
[
15.6176602454,
-19.8642049757,
-14.4047170951
],
[
14.6804148334,
-20.0452689824,
-14.2477113015
],
[
16.3180721498,
-19.8839553165,
-15.5908725067
],
[
17.7160527467,
-19.6800128138,
-15.2355448805
],
[
18.6614699416,
-19.7082374469,
-16.2955610807
],
[
19.7283720946,
-19.5837501851,
-16.0926083699
],
[
18.1796167238,
-19.8553354168,
-17.5835334429
],
[
18.8834057472,
-19.9382134159,
-18.421347006
],
[
15.8187450654,
-20.0273455435,
-16.8582168739
],
[
14.7397513646,
-20.0708266896,
-17.0445439027
],
[
16.7918437209,
-19.9956566201,
-17.863897043
],
[
16.5756678639,
-20.128718242,
-18.9324006815
],
[
18.2636078797,
-18.3473899107,
-10.7324044789
],
[
18.6453398699,
-19.1971266189,
-9.966867932
],
[
15.3915268533,
-18.7633619005,
-8.6905461728
],
[
14.6265176764,
-19.5746838361,
-9.4262056008
],
[
15.315730213,
-18.7049931546,
-7.4848665721
],
[
17.0299879407,
-17.7909192657,
-10.6002371072
],
[
16.7887924462,
-17.0674905294,
-11.2820118836
],
[
16.421535837,
-17.6903769842,
-9.3061492065
],
[
17.1932192856,
-17.7604913127,
-8.5348986297
],
[
15.8906635188,
-16.2578754247,
-9.2371572159
],
[
15.7221601084,
-15.8172628066,
-10.2254567265
],
[
14.9432705916,
-16.1862891843,
-8.7186484682
],
[
16.9281283551,
-15.4098974347,
-8.5327418866
],
[
17.250620747,
-15.5184611825,
-7.1730370444
],
[
16.7414803065,
-16.2786033028,
-6.5643408032
],
[
18.2492039618,
-14.7206755446,
-6.6269866512
],
[
18.4394158174,
-14.762039614,
-5.55720551
],
[
18.9636672402,
-13.8436128679,
-7.4498418243
],
[
19.9411361757,
-13.0904202638,
-6.7977418801
],
[
20.5532837933,
-12.7122481302,
-7.4915648943
],
[
17.6694214445,
-14.5503490318,
-9.3385055571
],
[
17.5647716472,
-14.573701351,
-10.431191573
],
[
18.7512176649,
-13.7807995141,
-8.8703950263
],
[
19.3516012296,
-13.1665781264,
-9.5543227118
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_62247",
"chig_aimd_test_91763"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884919171469100264672856
|
4884919171469100264672856873043586924559960998399800470600013129756734408897338804053641028385930825473763580101931129943449582768726381223343034064631491
| 2025-04-16T17:28:31
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.181924
|
[
[
-0.04021438221091296,
-0.54977281863545,
-0.06734818857372474
],
[
0.23041489556087366,
0.22039423735007393,
-0.3083155780006899
],
[
0.16300744330952643,
-0.3078126870967122,
-0.25736495976069446
],
[
-1.2965557319449936,
1.2540921218726329,
2.2673410280361455
],
[
0.86295357204507,
0.3845393397287844,
0.11836652234784181
],
[
-0.3668317670124858,
0.47906425790563567,
0.4449270979388116
],
[
0.5113807366872327,
-0.293867064008035,
-1.2093279823127525
],
[
-0.038614023454909274,
0.12302288302269809,
0.4066931005377028
],
[
-0.4524686954795245,
0.4541392269578079,
0.5183199476121084
],
[
-0.017196262609484904,
-1.253756053091816,
-0.8374488460562106
],
[
-0.26915851324172396,
0.2775780725468201,
-0.08035733725465057
],
[
0.3791947595631542,
0.38405195659370195,
0.16510992288728338
],
[
-0.9133257714580385,
0.026858255704513223,
0.6495885853750878
],
[
0.6144052156440918,
0.09396074723154674,
-0.14899200396772652
],
[
-0.5363482282818129,
-0.36228867917423313,
-0.19779370912085303
],
[
0.045524384868321964,
-0.18438336937007696,
-0.17341696583230737
],
[
0.11763610071848274,
0.2619325133561216,
0.2840540531628486
],
[
1.179757407216013,
2.370693009629501,
1.5215187365183114
],
[
-0.7472970887753057,
-0.8588735730164573,
-1.5868620173811467
],
[
0.5566496039196471,
0.3601930813560018,
0.7025674342049341
],
[
-0.3263783763135664,
-0.4163967052842396,
0.08896925656869156
],
[
-1.218064701206517,
-0.936779357591153,
0.6483271580377107
],
[
1.9993826566481945,
-1.1235529560616404,
-3.4882369950454786
],
[
0.14468205784265345,
0.24254745393127194,
-0.43215980677800897
],
[
-0.1818681066720234,
-0.06976711208069764,
-0.20337428275291813
],
[
0.22538453343308265,
-2.2249705380478986,
0.013652496596145532
],
[
0.3249801083581499,
0.27128653342640335,
-0.04886907782378427
],
[
-0.0811298195233875,
-0.044611018369582464,
0.4109142967272574
],
[
-0.18572294236583894,
0.3765383541269308,
-0.2989371683651146
],
[
0.1738691673663989,
0.05288851791279979,
-0.05597471086444642
],
[
-0.7161477063402937,
1.2728232318262678,
1.2188976716652478
],
[
0.06941026740665128,
-0.9560125802031254,
-0.18056639287763712
],
[
0.11048484234687354,
0.22448074806336238,
-0.11790008653772092
],
[
-0.4344366786865188,
0.17864747314658477,
0.5439819118739709
],
[
-0.2817279885106839,
-0.8073770970939516,
-0.4485913369214966
],
[
0.324075457666354,
2.159490792084151,
-0.836074349967625
],
[
-0.5005368578573149,
-2.483627205976338,
0.25968659984149167
],
[
0.36585641297638277,
0.17057632570700604,
0.37521146707933345
],
[
0.7766208783699128,
-0.0674773691865982,
-0.44318027117639314
],
[
0.013208112893258796,
-0.3688679678173032,
0.42118508199839305
],
[
0.055195082885739474,
0.611658163638744,
0.14543984868407583
],
[
0.13053477389328824,
-0.08879811327742991,
0.02890829622026259
],
[
-0.4175694588779792,
0.09095705103891019,
0.44581901642308663
],
[
0.22602495884544338,
0.6832281225622685,
-0.45410582226032437
],
[
-0.4108348721337295,
-1.3030991423755904,
0.8962843878943885
],
[
0.06384046676231324,
-0.07235842516041209,
-0.9087949450703284
],
[
-0.7860405078130379,
0.5991159378517489,
0.5544520151054579
],
[
0.19418640996342398,
0.4242600965126609,
0.1723226136839812
],
[
-0.27611696533765756,
-0.083076595550313,
-0.1040299451127367
],
[
0.3129670025301214,
-0.329018106612434,
-0.1011704692660293
],
[
-0.2369725457097771,
-0.21627901862452986,
-0.17011009942455754
],
[
0.16636863997061255,
-1.6676462659077176,
0.24525978965032977
],
[
0.7227343366153132,
-0.06594542257619838,
-0.36983254070226335
],
[
-0.07903676052747222,
2.941727980799395,
0.40565560385933597
],
[
1.5435694423660784,
0.3813136775392085,
-0.9368986278172365
],
[
-0.5385105375340217,
0.8716262380572718,
0.5179164599012777
],
[
0.808637147535196,
-0.5306463190794652,
0.3121167473989882
],
[
0.31068100664387754,
-0.32230660872922606,
-0.13459774947880415
],
[
-0.10357545782221911,
0.3607365525999577,
-0.23358368323252005
],
[
-0.10311074993511078,
0.0004366121310381773,
0.489719613532038
],
[
-0.5663113657178943,
0.2876859514132437,
-0.6058922206028038
],
[
0.09007255854188115,
-0.15638676342717475,
0.1274563960517078
],
[
-0.025190924285226363,
-0.193046451532121,
-0.22926225118140608
],
[
-0.3008545043935003,
0.08848605582364107,
-0.26227534688750404
],
[
-0.17942017310640992,
-0.3041996953173269,
0.5998126663429326
],
[
-0.1138566487273705,
-0.37689574302869766,
-0.7032375853353878
],
[
-0.04082624383136387,
0.18531451578844477,
0.0756019407403586
],
[
-0.008603168132295563,
0.5803185926633921,
0.5506982887586931
],
[
0.11305879728344305,
0.03364350732840168,
-0.43695253459278777
],
[
-0.4704242591623562,
0.07941361917593948,
0.9057310083113111
],
[
-1.2412796162728121,
-0.24464428170415162,
-0.02107709606150811
],
[
1.220379162923681,
0.39201247342226003,
-0.9032616457792034
],
[
1.5653155357952726,
-1.6844694794627788,
0.588650776207964
],
[
-0.5886320438898248,
0.49586270093599877,
-0.012249164601789878
],
[
-0.15427123054754197,
-1.3072751867123147,
-1.0061505957068295
],
[
-0.2299363071457543,
0.15375183049566324,
0.33373965488365026
],
[
0.15277175528408501,
0.08088801914717497,
0.15791679435599848
],
[
0.708338814075802,
2.1500282475641272,
0.8326224876894444
],
[
-0.05258737222480672,
-0.1542602344264495,
0.1590250624071375
],
[
0.5911951686947566,
-0.3178802604581565,
0.058114475483333934
],
[
-2.3830691044625403,
0.7894927673774546,
0.5545963225278224
],
[
-0.2030298573554533,
1.0544021982012262,
-0.5599528920301349
],
[
1.7628652540233383,
-2.12873087805389,
-0.3535107758477207
],
[
-1.101624679681874,
1.250613252293823,
0.5840973997446556
],
[
0.47206336421091993,
-0.16962922253187354,
-0.29234707135951565
],
[
1.6617242301981259,
-0.9347376519229429,
1.6545870373919527
],
[
0.11397554343632678,
0.6194112698407472,
-0.34072480407041233
],
[
-0.5033427463215245,
0.44572637525936676,
-1.4249579876114926
],
[
0.168331911539746,
-0.23009580668493612,
0.7763555047699874
],
[
0.22724851881802902,
0.5147026074532364,
0.612751606926777
],
[
0.43832228773678933,
-0.5139872827008436,
-0.4174629780033272
],
[
0.15628780377961995,
-0.13305579996290176,
0.23517584319791457
],
[
-0.18027160921169658,
0.23290016314811257,
-0.8796580895342928
],
[
0.9323956005814888,
0.08702637721224475,
-0.7886874708983108
],
[
-0.6801331566597676,
0.061095490985719175,
-0.10041804450993093
],
[
-0.07994759092503424,
-0.34845819018096363,
0.4457804306777041
],
[
-0.8516825043870944,
-0.11839981003636543,
0.3571338059074105
],
[
-2.1528387728485154,
-0.46790953252860734,
-1.4027879271823456
],
[
0.41030810595965395,
0.3307886263286639,
0.46592823069509404
],
[
0.6377801010065467,
0.37482944098866017,
1.1180552383788809
],
[
-0.21226564123232058,
-0.07978218107280792,
-0.17468822464345515
],
[
-0.7814066264641764,
0.14664068987046977,
-0.4929094356050812
],
[
0.3656030178285853,
0.11060532892191223,
-0.4061668731490706
],
[
0.5224243362060148,
-0.19386356319507647,
0.29791558218415615
],
[
0.9088554387025991,
-1.3422803517973758,
0.10214281372283801
],
[
-0.3553776129859224,
0.810481758413293,
1.8021685854244622
],
[
0.30122372480591053,
-0.6630631358334655,
0.04961895559415077
],
[
0.004619219854071618,
0.23571949403701822,
-1.0988601552455601
],
[
-0.882988395829964,
-0.5832945060308977,
-0.197602021233143
],
[
0.1541266727804261,
0.22508046796336917,
0.2714263536912124
],
[
0.7882525159406816,
-0.1291802427986287,
0.5312902629240388
],
[
-0.3305989684103513,
0.7963915068078962,
-0.1553974880459817
],
[
-0.17297838359692103,
-0.8183724508253125,
0.3494081505516287
],
[
0.014930362331820036,
0.7166688615265709,
-0.37747292917993774
],
[
0.3134139141707698,
0.42576153371705017,
-0.6741127817222223
],
[
-0.12546941792306993,
0.3063213317108449,
0.001277386815280474
],
[
-0.30718658575795477,
-0.09654096350804048,
0.4057326637834184
],
[
0.312607687062224,
0.20541278291985457,
0.16588161874696422
],
[
0.9840526427295084,
0.8024012121609814,
0.22034877256630445
],
[
-0.8218774732672304,
-0.47977784929273876,
-0.10676305672502415
],
[
-0.2968998491723316,
1.5480623741776107,
-0.5932982305961745
],
[
0.37520454450272883,
-0.6210636404399978,
0.06577506569399284
],
[
-0.4306093645885283,
-0.5501773730326128,
0.718835002141932
],
[
0.513515491689953,
-0.12805648874770317,
-0.47688618781864167
],
[
0.3068519428537657,
0.6630925050824017,
-0.848604352400018
],
[
-0.21794135675448126,
0.21671910292842475,
0.33041262211771777
],
[
-0.3823811257901723,
-0.13728544800895554,
-0.015349820405108452
],
[
0.7546634041729426,
-0.34461181722820167,
0.3297868473155926
],
[
-1.3562141569811026,
-0.6628119883461536,
0.8949647526811666
],
[
-0.17514230376318238,
0.05775003611144819,
-0.22872639912553705
],
[
2.175324956112523,
0.7755350760390755,
-1.0418233377252264
],
[
-0.5219967065535033,
-0.43392966797869703,
0.6404855631294949
],
[
-0.35001132085538345,
-1.6223858423683866,
0.7888287524145493
],
[
1.002950093164772,
0.582708310189745,
-0.2676972155528592
],
[
-0.6204256368409934,
-0.4668474639686604,
0.02593867956748296
],
[
-0.05756812799587529,
0.2504925473462314,
0.17203815673903688
],
[
0.48531695005136405,
-0.43044542143000875,
0.44782269145818915
],
[
0.14650514179326657,
0.44628706042612165,
-0.2624879222351264
],
[
-1.5405853247656862,
1.5150910615547533,
-0.577996808362249
],
[
0.4744770250358358,
-0.14940611500366113,
0.38137149901337164
],
[
-0.6591703212081759,
-0.3467574894389951,
-0.25011199883381924
],
[
0.48782398402628385,
-0.24433119565997102,
0.017661729694263318
],
[
0.29775207168667434,
1.0465667122491726,
-1.1872545032560218
],
[
-1.17822190407746,
-1.6266025894963263,
-0.09576534104535632
],
[
-0.7734061469941029,
-1.644308826133571,
-0.03447418386729033
],
[
1.4931808154393669,
0.015458080904406398,
1.0839966322412318
],
[
-0.3187213589578925,
1.4071805632672694,
-0.5745410820672529
],
[
0.6469373854770109,
0.6449063820469242,
-1.6722095935748953
],
[
-0.7073234212063028,
-0.16613883437335955,
-0.02338783253992533
],
[
0.43566414349299903,
-0.7667487589520043,
1.6884911753756957
],
[
-0.4405073457077143,
0.4765908844152281,
-0.16560013328537376
],
[
-0.6632434384772631,
-0.4711048649073204,
0.5586284322381708
],
[
0.07638771305002984,
-0.3308660481641804,
0.29862231630198105
],
[
0.901546125716406,
0.034589557422895045,
-0.28520933432562195
],
[
-0.005528335934314113,
0.40132829142770216,
0.08866116381384648
],
[
2.171096206042208,
-2.547401208928287,
-1.582842748723863
],
[
-0.5990222735399144,
0.19362808674497603,
0.6002597303673428
],
[
-0.3011741374971583,
1.3320548353880304,
0.4740102654102212
],
[
0.44032698047772906,
-0.18415052970328225,
-0.12561664240601617
],
[
-0.556024691718459,
-1.2126067339164621,
-0.04080994148999667
],
[
-1.425427566336699,
1.9728140579844948,
0.424825249789001
],
[
0.4357519138186206,
-0.0649349168716291,
0.05193930585525039
],
[
-0.8499176745716822,
-0.7640290788798585,
-0.411223905156304
],
[
0.28173452740674554,
0.372435878493462,
0.1967434747926882
],
[
-0.8152384229781736,
-0.2635481458631008,
-0.9160311301777196
],
[
0.10955706469809552,
0.32495775692566947,
0.5510190810673957
]
] |
[] | null | null | null | null | null | null | 4.17465
| 1.053523
| null |
CO_9690104785593866885045571
|
9690104785593866885045571680985399322197428769336341784510991279182552802572471952774654668799057965716036680904054588974223491185691035797232262580716720
|
8717823246529829202697169748163954467717993363673099745511511504330779085391761279354609145739361464629224968722748519393225138833294419218130385817772414
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.8138715509,
-13.7547525923,
-14.7306554726
],
[
11.2281318097,
-14.4526463563,
-14.2696076379
],
[
11.3795916218,
-12.8335404675,
-14.6519521407
],
[
14.0359997065,
-13.0670289309,
-14.2666090331
],
[
12.2590101395,
-14.110011045,
-16.0785687428
],
[
12.4005688551,
-15.208299063,
-16.2039332764
],
[
11.3162519871,
-13.6051068568,
-17.2027045122
],
[
10.5324764295,
-14.3514774072,
-17.3853534037
],
[
10.8660417662,
-12.6805340486,
-16.8905667796
],
[
11.9225739045,
-13.2760182294,
-18.5667695951
],
[
11.7513599486,
-14.0549307727,
-19.7376712309
],
[
11.0902158937,
-14.9393119468,
-19.7418901345
],
[
12.2986033856,
-13.6657873469,
-20.9847314004
],
[
11.9031497604,
-14.2179448492,
-21.8394536996
],
[
13.0423903594,
-12.4767333855,
-21.088149707
],
[
13.5190827782,
-11.9420123452,
-22.2491530594
],
[
13.3103004096,
-12.5481902038,
-22.9856533231
],
[
12.728843825,
-12.1673321582,
-18.7258940264
],
[
13.0486427543,
-11.5560244476,
-17.7985895454
],
[
13.2626886637,
-11.7377312486,
-19.9388239426
],
[
13.9143376456,
-10.852969431,
-19.9811734879
],
[
13.793739366,
-13.6598941181,
-16.1325603182
],
[
14.4003358138,
-13.5135295215,
-15.014465391
],
[
14.5050063718,
-13.728876739,
-17.2265657821
],
[
14.0195588143,
-13.9917457109,
-18.0711663235
],
[
15.9044138978,
-13.2303471192,
-17.4117801123
],
[
16.4335262628,
-13.7818264804,
-16.6305133332
],
[
16.486120933,
-13.6702089839,
-18.7887312169
],
[
15.8462936027,
-13.3047152751,
-19.5843551787
],
[
17.4463440213,
-13.1591485368,
-18.8669945879
],
[
16.5956671033,
-15.1872643433,
-18.8934179022
],
[
15.7925526799,
-15.8792290363,
-19.7624703355
],
[
15.2014323485,
-15.3989456513,
-20.5346082795
],
[
15.6868961977,
-17.2646231703,
-19.6239472449
],
[
14.9827382311,
-17.7274142713,
-20.2810266154
],
[
16.2209411279,
-17.9405039521,
-18.516691738
],
[
16.028005222,
-19.2176068972,
-18.2552429781
],
[
15.4345092275,
-19.6078970481,
-18.9288542301
],
[
17.1648782269,
-15.8633728085,
-17.8071724098
],
[
17.7933614579,
-15.2434172191,
-17.1733401673
],
[
17.0090844412,
-17.2267298412,
-17.6138423152
],
[
17.4075908868,
-17.7279344536,
-16.7419025328
],
[
15.9837681979,
-11.761214908,
-17.1347532795
],
[
15.7100242331,
-10.9299083728,
-17.9924063722
],
[
16.297106843,
-11.5629375493,
-15.8596046961
],
[
16.3834544966,
-12.3384021442,
-15.1628267355
],
[
16.8412310111,
-10.376194316,
-15.3069899826
],
[
16.2146604792,
-9.5725473421,
-15.6987617686
],
[
16.6653278904,
-10.4752289304,
-13.7249612983
],
[
17.5998325118,
-10.7317060281,
-13.2372671857
],
[
16.378248577,
-9.4917739614,
-13.3303692178
],
[
15.5841006038,
-11.6071393426,
-13.4059486184
],
[
14.3672239577,
-11.2910546227,
-13.3003787735
],
[
16.0223669396,
-12.8360186967,
-13.4258969648
],
[
18.2191384891,
-10.3384028048,
-15.970826398
],
[
18.8001423323,
-11.3711107419,
-16.3230897807
],
[
18.6894588146,
-9.0937415906,
-16.3664273387
],
[
18.0870343208,
-7.7561755904,
-16.1538614462
],
[
17.0308025096,
-7.8163822579,
-16.4202915102
],
[
18.1713483013,
-7.4349668824,
-15.1218215379
],
[
19.8759578173,
-9.0175053105,
-17.2590465247
],
[
19.9313887863,
-9.9219014005,
-17.8611069421
],
[
19.4954752161,
-7.7848519143,
-18.1203208426
],
[
18.7046214158,
-8.1294476227,
-18.7823761413
],
[
20.3022327134,
-7.3607536204,
-18.7515523471
],
[
18.950782596,
-6.8409718864,
-17.0435870616
],
[
18.3991151889,
-5.9938929436,
-17.4455258318
],
[
19.8362115523,
-6.5280226281,
-16.5081962188
],
[
21.2361336702,
-8.7733036051,
-16.6193215066
],
[
22.2398166254,
-8.8901059206,
-17.3251192566
],
[
21.1783641568,
-8.2762311024,
-15.3359326999
],
[
20.2839616462,
-8.5467060745,
-14.8429864613
],
[
22.2909289924,
-8.5314360259,
-14.4856346407
],
[
23.2506153136,
-8.3932638118,
-15.0244235827
],
[
22.2684882508,
-7.7145930032,
-13.1668427536
],
[
21.522433838,
-8.1899147885,
-12.5271117156
],
[
23.2357121622,
-7.8076898424,
-12.6725055314
],
[
22.0209606691,
-6.2718438967,
-13.4326229645
],
[
22.3860413478,
-5.9762429997,
-14.4327937538
],
[
20.9601347522,
-5.9409404215,
-13.3807417049
],
[
22.8870178273,
-5.3573316268,
-12.3275187127
],
[
23.7804272076,
-5.9952427764,
-11.7148045362
],
[
22.3631211468,
-4.1928337203,
-12.1717584745
],
[
22.2686064471,
-10.1258055399,
-14.2689832774
],
[
21.328485432,
-10.8154342689,
-14.6456441135
],
[
23.335489257,
-10.5786185415,
-13.5732113237
],
[
23.8255109999,
-9.9384109801,
-12.9619979754
],
[
23.5596630568,
-11.977561966,
-13.1304582594
],
[
22.644953103,
-12.464144285,
-13.5147206666
],
[
24.6808522519,
-12.620688231,
-13.9834606419
],
[
24.3443021785,
-12.330883445,
-14.9794589857
],
[
24.5941892204,
-14.0393652698,
-13.8435306447
],
[
24.8330723867,
-14.2887820072,
-12.911562897
],
[
26.087899775,
-12.0760298565,
-13.6692626909
],
[
26.282304457,
-11.0469623118,
-13.9995542954
],
[
26.3081281815,
-12.0439139098,
-12.6089511148
],
[
26.9123284552,
-12.6316941106,
-14.181334821
],
[
23.8254563122,
-12.1840197344,
-11.6143035211
],
[
24.5433569263,
-11.5014869888,
-10.9212223944
],
[
23.0099483,
-13.2323354426,
-11.200076807
],
[
22.7771413751,
-13.9027034779,
-11.9163189836
],
[
23.1316292911,
-13.7699813352,
-9.8468395206
],
[
22.135104972,
-14.0377828027,
-9.4263717835
],
[
23.4979881234,
-12.9407104836,
-9.2450116971
],
[
23.9486013872,
-15.0537488745,
-9.8547247536
],
[
24.2644691928,
-15.6289568474,
-10.9167062993
],
[
24.2858572913,
-15.5362171452,
-8.5787183506
],
[
23.7998539586,
-15.1822222863,
-7.7378631901
],
[
24.5950698187,
-16.976071534,
-8.3444302816
],
[
25.3938203042,
-17.306330784,
-9.021555673
],
[
24.9102047998,
-17.2583151149,
-6.8353120494
],
[
24.092622794,
-16.8770429257,
-6.2186012111
],
[
26.1565639873,
-16.6696698885,
-6.4360306433
],
[
26.2733332928,
-15.8614653346,
-6.9300698896
],
[
24.991899154,
-18.7177564915,
-6.3657805442
],
[
25.3437318962,
-18.768572095,
-5.3340478112
],
[
24.0167700042,
-19.1777710254,
-6.450775826
],
[
25.6452944096,
-19.3191511963,
-6.9880228475
],
[
23.3066766851,
-17.835149395,
-8.6227030323
],
[
22.2253665276,
-17.3002821678,
-8.4735660919
],
[
23.6359475938,
-19.1288789342,
-8.8593062173
],
[
24.629290909,
-19.2778623095,
-8.8380587897
],
[
22.837343999,
-20.2754483124,
-8.608607829
],
[
21.9689608144,
-19.9800949941,
-7.964541734
],
[
22.3147340114,
-20.9065368722,
-9.9315973611
],
[
23.1613095411,
-21.3810993558,
-10.4714824904
],
[
21.6219185622,
-21.7092363855,
-9.6980704833
],
[
21.7230161468,
-19.816670919,
-10.8521756379
],
[
22.4819940674,
-19.0281814841,
-11.7075976317
],
[
23.5511365183,
-19.0567899205,
-11.8830046228
],
[
21.6502434432,
-18.0483554817,
-12.2357811838
],
[
22.0149594542,
-17.3256191213,
-12.8712451556
],
[
20.4268395665,
-18.0917102918,
-11.6699539326
],
[
20.3952249369,
-19.2450700385,
-10.815718755
],
[
19.2294439008,
-19.5536675311,
-10.1311875095
],
[
19.1834123189,
-20.4990894035,
-9.5881164708
],
[
18.1061448957,
-18.7322961683,
-10.2493238651
],
[
17.2118172985,
-19.043402525,
-9.6974882965
],
[
19.3050731345,
-17.323247899,
-11.8250806584
],
[
19.2044887078,
-16.5200106125,
-12.5698111146
],
[
18.1771376578,
-17.5808272368,
-11.0506512459
],
[
17.2857271231,
-16.9438875114,
-11.1631168353
],
[
23.7857322714,
-21.2304494359,
-7.7779928466
],
[
25.0119340207,
-20.9946928804,
-7.7720462258
],
[
22.5335734362,
-24.372846265,
-6.4123112254
],
[
21.4665332039,
-24.1188163731,
-7.0854743458
],
[
22.82753888,
-25.4026399693,
-5.7436357687
],
[
23.1103326438,
-22.1885357161,
-7.1575651472
],
[
22.1742744659,
-22.41894295,
-7.4746901268
],
[
23.7061798468,
-23.310531549,
-6.5611669183
],
[
24.4938445347,
-23.8265718984,
-7.1517963774
],
[
24.4281691079,
-22.8700656716,
-5.2406032808
],
[
24.2801491836,
-23.7200191041,
-4.5775548352
],
[
25.4821615566,
-22.7809044776,
-5.4049019382
],
[
23.9869936576,
-21.6051509748,
-4.5155174789
],
[
24.8279008273,
-20.8439063633,
-3.6760878108
],
[
25.8929741752,
-21.1611952871,
-3.7191491508
],
[
24.457504646,
-19.7527189901,
-2.9591682906
],
[
25.0849643181,
-19.2080377137,
-2.2592937402
],
[
23.2088882825,
-19.2210549084,
-3.209277091
],
[
22.710113446,
-18.1431247162,
-2.6092018049
],
[
23.2258231813,
-17.8533425141,
-1.8520000926
],
[
22.7048652265,
-21.0970577653,
-4.6249415412
],
[
21.9533633268,
-21.6693851041,
-5.1875505357
],
[
22.3345077527,
-19.9079490995,
-4.0279245923
],
[
21.3399296104,
-19.5494960594,
-4.2884388291
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_118358",
"chig_aimd_train_dir66_file6633_ix192_1319392"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884404312404413533458008
|
4884404312404413533458008272612094175277739890648340985925283120321387223152216818859551684115187979184849971920283222999289606572056101630645741330353317
| 2025-04-16T17:47:41
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.559528
|
[
[
0.01790491785116309,
1.2991114389260952,
-0.48371800628743367
],
[
-0.8145065645876325,
0.004179247116859431,
0.2773349877931872
],
[
0.022197247324923983,
0.6292131920461287,
0.6365772761101116
],
[
3.042680922245545,
2.1253050244184717,
-1.953578299271345
],
[
-0.43634005799501263,
-0.44544385848624596,
-0.1294925152223671
],
[
-0.04506126612615745,
-1.2060190587242194,
0.1348548916344572
],
[
0.10570028066904065,
-0.04431201693880811,
-1.1771485210232042
],
[
0.16618917543750464,
0.30307562017204626,
0.19436324859778054
],
[
0.37994507271569705,
-0.27961275495629734,
0.902591274236523
],
[
0.5886023290562863,
-1.2796199503282268,
0.6531615927438489
],
[
0.673595330005583,
0.7634091599680057,
1.5909790157313368
],
[
-0.4920893551799104,
0.1354689383292059,
-0.43526614431872934
],
[
0.7643918393092266,
0.17847721150423032,
0.2197223827868551
],
[
0.46987642049094336,
-0.9089037416339311,
0.6443774988270159
],
[
-1.3848325158832757,
-0.022940768515515193,
-2.037547850059741
],
[
-0.22362090091865558,
0.05281005932347573,
-0.03628433152498748
],
[
0.23139326461854817,
-0.14726638575957546,
0.25904268048716544
],
[
-0.40244202080401625,
2.36815102807151,
0.7287747500175268
],
[
-0.9233280211661927,
-0.5151553423304939,
-1.1157100468434795
],
[
-0.06239001281077919,
-1.3579973844146058,
-1.636516998129255
],
[
0.26562604539586193,
0.9489668421442415,
1.0800615637757234
],
[
0.9369064864655203,
0.19514247929025152,
-1.071282052256297
],
[
0.4855034759391453,
-0.14793878182937617,
-0.10592934339545518
],
[
-1.8954723219038665,
-0.8032063535352247,
1.8512565734065356
],
[
0.9024185554060106,
-0.1401273425791526,
0.11829999050901224
],
[
-1.143709765768943,
-0.42380786232490614,
-2.2128242488121126
],
[
0.30099121983916394,
0.26972419714009155,
0.15365189940162735
],
[
0.9653579280046811,
-1.0059728917503976,
0.04628511181829638
],
[
0.37711861516479167,
-1.132121489541804,
-0.21532273977002994
],
[
-0.48180605539234217,
0.2252783600470928,
-0.448060450943577
],
[
-0.510360274336517,
2.1930517074136917,
1.2939094545866485
],
[
2.286508418141909,
0.03433334045436681,
-0.18868570719161762
],
[
-0.6408276265786527,
0.019461071710570196,
0.14610333846723078
],
[
-1.2799163639561904,
-0.8274046391119455,
-0.8226246870429051
],
[
0.058578138453218936,
0.8162697589987445,
0.4915675169878439
],
[
1.2378396344857696,
-1.1676016293699203,
-0.6402143037067723
],
[
-0.7497585028615554,
-0.11210194698983661,
0.14575661642878548
],
[
0.3305738903969912,
0.06514975892770729,
0.20133550230870567
],
[
-0.6780786371498786,
-0.8236815799972301,
0.28629510672393466
],
[
0.28626372383243276,
-0.0868606027274457,
-0.2949105798449904
],
[
-0.2455380886586168,
1.9553458910424388,
-0.2543995391036398
],
[
-0.32665288749691884,
0.23406224715739196,
0.3172017363842231
],
[
0.7091215768061789,
-0.5544250377373534,
2.0079481016360443
],
[
-0.22109561082485202,
1.4013862523613987,
-1.1424360660964685
],
[
-0.011264324676518774,
-1.7558473396066643,
-0.8683263921871164
],
[
-0.3060370870147116,
0.7251457007992484,
0.7087295940693593
],
[
1.147979746531362,
-0.832416222662241,
0.9733689301177303
],
[
-0.28150341022068615,
1.1434115262569773,
-0.49048546710713936
],
[
0.12035585698250943,
-0.20320946066662995,
-0.8812879182213608
],
[
-0.4150302746504716,
0.3730410597186439,
0.25676729159919387
],
[
0.7071415947248879,
0.06579448101792122,
0.3653109063207523
],
[
1.0773564662853479,
-0.9768909270222501,
-0.059799994993039486
],
[
-4.414766166384716,
-0.045429934147431385,
1.2223334982736442
],
[
0.7676105762010593,
-0.25757959501023886,
-0.06716628045815184
],
[
-0.07364245699615973,
-1.5370808846474293,
0.1445224358522345
],
[
-0.8788362022730899,
1.3632503683337396,
0.38678803152592744
],
[
0.017698530372722676,
-0.5462410229108228,
-0.02552679170178652
],
[
-0.6296890919763088,
0.9077310696743496,
-0.7706469750374199
],
[
0.04575474829898845,
0.24421253496893458,
0.47418029575579446
],
[
0.5063236094401482,
-0.3766611618331974,
-0.6520771455400356
],
[
-0.35300416786841204,
-0.5502829123933084,
1.645421945974838
],
[
0.05838895129188452,
-0.5611676001388467,
-0.8765148098159056
],
[
3.4410451916814346,
1.1461421534697205,
0.4267143648889408
],
[
-1.2380491077353852,
-0.37170874399953463,
0.3689704404547937
],
[
-0.42844023616298194,
0.29248451062804753,
-0.2786665905739827
],
[
-1.1181159252119923,
-0.5770426030153641,
0.5538454161670641
],
[
0.041136015528726665,
0.3309314344036584,
0.8682794362193926
],
[
0.24402537505585897,
-0.8738314651075181,
-0.6938435754122046
],
[
0.24772102686257055,
0.4591783565941759,
-0.42909383460731704
],
[
-0.22302895531163588,
0.56933404729456,
-0.02566855758069627
],
[
-0.38284413568679276,
-1.403846267782407,
-0.7244991854786955
],
[
-0.010638484567067147,
0.94615640121515,
-0.00790212391528839
],
[
0.1988327459636689,
-0.7117112762507022,
0.3713730752260924
],
[
-0.35024384759123883,
0.8136353975063395,
0.0038673202777235066
],
[
-0.060483354530269415,
-0.10021800816898858,
-1.0656623513722674
],
[
-0.7299038511058061,
0.1244500521912111,
0.2723680091468628
],
[
0.5385799945968488,
-1.3655036234803188,
0.19868619360195747
],
[
0.011652016177762344,
2.065957467698582,
2.051091819485005
],
[
-0.3351056120393015,
0.48543607061482436,
0.6113036727495887
],
[
-0.09606804322462997,
-0.639570836061454,
0.21069829532984163
],
[
0.6192974255650371,
0.15855785923593074,
-5.434290214087428
],
[
-0.05056001784158587,
0.4303948572324982,
-0.09764806146958047
],
[
0.7866192967149148,
-1.732372155796462,
3.1167621982161497
],
[
-0.1857040386159678,
-0.16009109294488952,
0.9937850017476574
],
[
-0.5915827431870404,
0.29980597349810056,
-1.0890847967952157
],
[
0.5278299270202501,
-0.3720235498033119,
0.6832721124889155
],
[
0.1416321349474387,
0.1652950854846248,
-0.18925416120908248
],
[
0.18165014346996822,
0.5132762274149181,
0.25196079482308675
],
[
0.764441472877335,
-0.30984531232540596,
-0.1967685936231273
],
[
0.8002348293642848,
-0.9285848663810031,
2.1640928088999782
],
[
-0.2546429395093506,
0.3704365627224006,
-0.5963019812115832
],
[
-0.5129627359210857,
0.7960581265120187,
-0.29277041793986697
],
[
-0.05342562441356456,
0.22779162270827358,
0.0029108972028776495
],
[
1.341234133869788,
0.07407135469925999,
0.29250938455601244
],
[
0.300276594419392,
-0.09923615061162576,
-0.47455278153452757
],
[
-1.0797482328290686,
-0.7924701909768845,
0.1251300484011284
],
[
-1.058602749112204,
0.4047923688970691,
-0.5646830799164138
],
[
-2.0334645366843103,
-0.5736403334882129,
-1.126123781688817
],
[
1.104611434065572,
0.20117973617168639,
0.5622402974661748
],
[
0.405963457153984,
-0.6386068672692636,
-0.09231423796484572
],
[
0.41302821052942174,
0.20340913781727676,
-0.30272035375838935
],
[
0.8555255929255632,
1.4889955246736715,
0.12671471162967324
],
[
-0.2170569703818577,
0.20725981016903056,
0.07391130821121908
],
[
-0.4067865961389439,
-0.28045233778183176,
-0.5674600780520814
],
[
1.608912883776091,
-0.44103889020117576,
-0.7696728754462125
],
[
-1.259858647232234,
-0.5692667644214763,
2.8780232825265113
],
[
-1.223869804148085,
-1.3341743873893788,
-2.4313026195486462
],
[
-0.7939352819329611,
0.31198930287254306,
0.9786132662583853
],
[
1.6093316098630956,
-0.02835671054099426,
0.5493941313818419
],
[
0.011790426892775287,
0.09616188168933501,
1.8672287644693775
],
[
-0.4926230548151449,
1.4783525230165242,
-3.0784623302128917
],
[
0.023728407526267706,
-0.7682609500961505,
0.6826109656060974
],
[
-0.5522018049129747,
-0.26514645288059824,
0.4931167373860921
],
[
-0.06442436324134691,
0.3757487314061371,
0.02106635028516709
],
[
0.3198076429302624,
-0.004452169155268027,
0.6958544015995543
],
[
-0.6994238796515481,
1.3378236954845524,
-0.2233295948678489
],
[
-0.04110878509473208,
-0.42291184036361856,
-0.2596743819291667
],
[
0.4460919003655548,
-0.4729070940516845,
0.1770621922195772
],
[
0.8688752240741189,
-0.17696958098838186,
-2.6510242948394644
],
[
-0.3352828778924186,
-0.15715881575601254,
0.22902303316572728
],
[
0.5057967235359742,
-0.8733727110716719,
2.386468152161586
],
[
-0.499408151334133,
0.45518752383528777,
0.054277378892067685
],
[
2.4238760146041334,
0.8424148423714996,
-0.3719805204385916
],
[
-0.07105344872084152,
-0.26065714290454556,
-0.2935905391821168
],
[
-1.552511215380368,
-0.01294924825687039,
0.2101946071322534
],
[
0.41982101875520916,
0.04447705943732311,
-0.4245546706509291
],
[
-0.05410225457503067,
0.4950659760434527,
-0.13749954447305665
],
[
0.8726983965991565,
1.5380430003442314,
-0.8920661767938808
],
[
-0.6401138936923424,
-1.218295698662478,
0.3772896958698655
],
[
0.1779520072637126,
-0.2605809238122913,
-0.25132845119237535
],
[
0.17825990409657833,
1.1611221684176192,
-0.20093004177238818
],
[
-0.15989481449635715,
-0.10150732717704074,
0.7909728191535673
],
[
-0.17343919481355066,
-2.8916382872749926,
-1.076331228336385
],
[
0.9209084010477375,
0.5716590833563331,
-0.47391051391133304
],
[
0.05207375187131959,
-0.13026041781483616,
1.4782037338788816
],
[
-0.5792787394789956,
-0.4594502010616979,
0.2886793738096669
],
[
0.1411976235354016,
1.5454348509065137,
-0.8010829837764168
],
[
-0.26522929522421085,
-0.12753809007483016,
0.44307320797808025
],
[
0.548459036591362,
0.625543029144706,
-1.8520798892655044
],
[
0.43719574179765774,
0.5491739504518257,
-0.14632255611418168
],
[
-2.03675458101322,
-2.1589626272448337,
2.295079811538744
],
[
0.6820944771725231,
1.0966464545697059,
0.1687257909101715
],
[
0.6357367844242839,
-3.530606663249867,
-1.0752318393605058
],
[
-3.12402426135165,
1.3497493874561162,
1.35813075013865
],
[
-0.7679155750213134,
1.8330213174924526,
-1.4420746405900244
],
[
-0.030521572221212045,
-0.9154745729782248,
1.3945264088861402
],
[
1.3073604780806696,
-1.3720595892444274,
0.15510151796361046
],
[
0.5752963504131908,
0.5245238143678932,
-0.25837686140936683
],
[
0.7012526589452561,
0.46659651784560513,
-0.017362137776412243
],
[
-0.7809171072352911,
0.23827499421158602,
-0.2184821231866663
],
[
0.03626484273031683,
0.17227007938212255,
-0.19648877621950012
],
[
0.48220226949968853,
-0.6038800420095687,
-0.05771388306397621
],
[
-0.5884237380086697,
0.5162694717141826,
0.38917236119784754
],
[
-0.14772447039532546,
0.7629431078384278,
-0.327627993909409
],
[
-0.30471177278522643,
0.06393142082009969,
0.5932252115629167
],
[
0.758455933956178,
-0.06528410154050959,
-0.2956525581499941
],
[
-1.1559650665382812,
0.9187963457832387,
0.04669457514949804
],
[
-0.6536133725014571,
-1.0247012070946877,
0.9962988685016079
],
[
0.0421664481312816,
0.05186346772240048,
-0.29040041234155006
],
[
0.9726275205306946,
0.045988510431769374,
-1.5375966356524422
],
[
0.2735887990003512,
-0.7467915229920816,
1.9313896344175732
],
[
0.028388566910612985,
0.180763694474284,
-0.6659883924847483
],
[
0.677921230166282,
-1.482833612432859,
1.5975008312059849
],
[
0.1168231006959555,
-0.26222510922662584,
-0.38316796206503717
],
[
0.34133483708572243,
0.8148295637397417,
-0.8196109825024888
],
[
-0.5675265663526933,
0.3187892268757759,
-0.32615318032510593
]
] |
[] | null | null | null | null | null | null | 5.471762
| 1.370691
| null |
CO_1085125307657464180266802
|
10851253076574641802668027669113976045073312224724713668500110029858890551020581108371272794838823929426529231287187956856117092716073263588948288125485934
|
11821753600329057951613502054494591233602272472458260517905080860192551500458745202835366968018017709630984838360872789349150051266240581470388977063185626
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.4712241708,
-13.5520314188,
-13.6733413051
],
[
11.7146199788,
-13.3232564953,
-13.0596584034
],
[
12.4841886466,
-12.9098914868,
-14.466027863
],
[
14.1243183065,
-13.4127845727,
-12.1924001299
],
[
12.4204091853,
-14.8556716395,
-14.2580686444
],
[
12.7367071857,
-15.4715855317,
-13.4390579514
],
[
11.1192129416,
-15.3637436101,
-14.9204323005
],
[
10.2697588751,
-15.386303691,
-14.2252708798
],
[
10.7900394625,
-14.7192744085,
-15.7934517268
],
[
11.2639758245,
-16.7809835407,
-15.4556732055
],
[
11.9878722347,
-17.7708888542,
-14.8034869969
],
[
12.7013536275,
-17.5478785663,
-13.9876483157
],
[
11.8669607676,
-19.1191403381,
-15.0895544312
],
[
12.5461679127,
-19.7762691642,
-14.6138670739
],
[
11.0501363781,
-19.5264526406,
-16.0884732935
],
[
10.8436401838,
-20.7929240677,
-16.5719799516
],
[
11.3431906501,
-21.4384182231,
-16.0630508075
],
[
10.5783828525,
-17.2451418325,
-16.5831587809
],
[
10.2439325267,
-16.3560440533,
-17.0952880219
],
[
10.3881971881,
-18.5607113549,
-16.8656519282
],
[
9.9169750783,
-18.9850597182,
-17.799076679
],
[
13.6021289835,
-14.8222550544,
-15.1994872746
],
[
14.631255739,
-15.4059795138,
-14.9334720189
],
[
13.4960078978,
-13.9501760973,
-16.3000122628
],
[
12.5277215077,
-13.7564686265,
-16.6097358377
],
[
14.5286248644,
-13.7938222196,
-17.2703018992
],
[
15.1019293186,
-14.731272815,
-17.3157362307
],
[
13.8449207482,
-13.5803099351,
-18.6720302044
],
[
13.2536075495,
-12.6193367234,
-18.6422438964
],
[
14.7385774388,
-13.4258443633,
-19.2940526883
],
[
13.0447992624,
-14.8533613084,
-19.1469502556
],
[
13.5746855649,
-16.1267211039,
-19.3214999399
],
[
14.6768043193,
-16.242403182,
-19.2750381634
],
[
12.8321227973,
-17.2223343757,
-19.6893499775
],
[
13.2462460137,
-18.2088851681,
-19.9879777356
],
[
11.4452839633,
-17.0212488186,
-19.8788585844
],
[
10.6033952703,
-17.9073618744,
-20.4910213263
],
[
11.023578948,
-18.7468303609,
-20.7201614152
],
[
11.6627026436,
-14.7105265612,
-19.2477279258
],
[
11.1550993017,
-13.7719083888,
-19.0002295338
],
[
10.8736827676,
-15.8260487858,
-19.5899063318
],
[
9.832042065,
-15.7464419257,
-19.8648776473
],
[
15.3588413883,
-12.5743931146,
-16.9330994109
],
[
15.4161498854,
-11.5584159163,
-17.5704441414
],
[
15.9355287059,
-12.7367762655,
-15.6770119197
],
[
16.3023775019,
-13.711618298,
-15.6295265464
],
[
16.8190238784,
-11.7585960321,
-15.1460301254
],
[
16.5780901116,
-10.8447164566,
-15.6249837839
],
[
16.5841712087,
-11.5582075561,
-13.5832216049
],
[
17.5691240242,
-11.3275553616,
-13.1515246883
],
[
15.7924478834,
-10.7931324775,
-13.5130479345
],
[
16.0364940295,
-12.7924097104,
-12.8627628574
],
[
14.7695513183,
-12.6521140845,
-12.6220330511
],
[
16.6697095425,
-13.7708158577,
-12.5308279923
],
[
18.3090162316,
-12.1036723571,
-15.5188344308
],
[
18.6640009906,
-13.2461624042,
-15.859543148
],
[
19.2182189991,
-11.0948395329,
-15.4100436005
],
[
18.9027666555,
-9.669147563,
-15.4657522601
],
[
18.0921920713,
-9.542387372,
-16.2092298912
],
[
18.5574276953,
-9.2467920211,
-14.4850527767
],
[
20.5719762267,
-11.4101514332,
-15.8846288829
],
[
20.5287302254,
-11.7134101004,
-16.909489258
],
[
21.2211764288,
-10.0734812748,
-15.7166393438
],
[
22.2000023934,
-9.9477102223,
-16.2871769529
],
[
21.5595766152,
-10.0225129483,
-14.6581478349
],
[
20.2038620522,
-8.9915696305,
-16.0608646583
],
[
20.1020388182,
-8.9445000539,
-17.1748307758
],
[
20.3401062358,
-7.9865860711,
-15.5814771213
],
[
21.2653254924,
-12.5265019959,
-14.9686447989
],
[
21.0386478226,
-12.7077828588,
-13.7883466926
],
[
22.3309597169,
-13.0858394302,
-15.6449440776
],
[
22.076663065,
-13.3775654489,
-16.5974753031
],
[
23.0556009555,
-14.288418624,
-15.1603332183
],
[
22.4719522873,
-15.0116283132,
-14.5514632078
],
[
23.4988968498,
-15.1445000035,
-16.3544529817
],
[
24.2506465458,
-14.6389477903,
-17.0097968394
],
[
24.0700133734,
-15.892843338,
-15.8655372414
],
[
22.3372526231,
-15.7722099281,
-17.2428309228
],
[
21.8504590672,
-16.6212818792,
-16.7662418302
],
[
21.6411971082,
-14.9442917258,
-17.5085148838
],
[
22.8992386964,
-16.3100526627,
-18.4749603864
],
[
23.5276610141,
-17.3925982137,
-18.3425448853
],
[
22.6642873306,
-15.6264826413,
-19.5880958784
],
[
24.2418611709,
-13.9002154697,
-14.2704514413
],
[
24.9537814405,
-14.6831577939,
-13.632795398
],
[
24.3999571174,
-12.5398791364,
-14.1364673881
],
[
23.6912166533,
-11.9089884936,
-14.4696333782
],
[
25.490263742,
-12.0800929615,
-13.3140444536
],
[
26.2231347384,
-12.8621425314,
-13.3572257651
],
[
26.012437552,
-10.7172540088,
-13.8248625752
],
[
26.6087289261,
-10.360420344,
-12.9438617047
],
[
24.8192552531,
-9.9940976175,
-13.9660757222
],
[
24.9686595853,
-9.2919464857,
-14.6106642009
],
[
26.9323704473,
-10.7909178574,
-15.0193989564
],
[
26.3536373366,
-11.1780760493,
-15.8535664717
],
[
27.4771409828,
-9.8231595297,
-15.2589681168
],
[
27.7842082004,
-11.4781621233,
-14.7278540279
],
[
25.3067342527,
-11.9829012055,
-11.7530677849
],
[
26.1630921729,
-12.44466661,
-11.0276962151
],
[
24.1281025627,
-11.4499244022,
-11.2693803735
],
[
23.3251753146,
-11.3626674894,
-11.8880155794
],
[
23.7816766493,
-11.6587127552,
-9.8720963492
],
[
23.5283882995,
-10.6862795338,
-9.4428793721
],
[
24.6736677249,
-11.9528875596,
-9.2892195127
],
[
22.643536874,
-12.5626430372,
-9.505155979
],
[
22.6052826396,
-12.8054900976,
-8.3330047886
],
[
21.8685531722,
-13.0715292686,
-10.4672880854
],
[
22.3266866541,
-13.1988829793,
-11.4027631541
],
[
20.9035348212,
-14.1859089749,
-10.149076794
],
[
20.5180800279,
-13.9546320929,
-9.197767818
],
[
19.684526044,
-14.3352431891,
-10.9577779028
],
[
19.945049948,
-14.3145358468,
-12.0456334523
],
[
18.9956582033,
-13.0830005824,
-10.7838309432
],
[
18.1812203019,
-13.2457533295,
-11.2886297248
],
[
18.7933769593,
-15.5265945315,
-10.5731303296
],
[
19.3055207455,
-16.5451062956,
-10.5780630535
],
[
18.476102396,
-15.2889724153,
-9.5366200459
],
[
17.8891865231,
-15.45645904,
-11.2087961559
],
[
21.6442851444,
-15.4869036917,
-10.3081415026
],
[
21.7484698333,
-15.8993741872,
-11.4750707933
],
[
22.2969857083,
-16.0973600154,
-9.3415711353
],
[
22.3983427802,
-15.7184006669,
-8.4109448247
],
[
22.9108960835,
-17.3976757598,
-9.5198274221
],
[
23.4493032813,
-17.3242212031,
-10.4670440783
],
[
24.0472204488,
-17.6215527215,
-8.4230058133
],
[
23.5144966054,
-17.7032986419,
-7.4441602792
],
[
24.5234168459,
-18.6055419019,
-8.5827564541
],
[
24.9433110404,
-16.4278510317,
-8.4346566265
],
[
25.7273355267,
-15.9680564485,
-9.4871549652
],
[
25.8730595403,
-16.4197077366,
-10.4515498137
],
[
26.2830510991,
-14.7516251011,
-9.2536513428
],
[
26.6225819909,
-14.1933050488,
-10.0513371163
],
[
25.7702864795,
-14.2249788495,
-8.0590708525
],
[
24.9207709128,
-15.2796755808,
-7.5608850686
],
[
24.2906146667,
-15.0018939245,
-6.3734607012
],
[
23.6966720891,
-15.7534415152,
-5.8976376691
],
[
24.554125047,
-13.8303237559,
-5.7062451976
],
[
24.0344302916,
-13.5818525937,
-4.7996279896
],
[
26.0673146542,
-13.0598396187,
-7.3827536495
],
[
26.710880156,
-12.3616885266,
-7.8788301853
],
[
25.3751161342,
-12.7845942058,
-6.2668832872
],
[
25.3234988285,
-11.88821256,
-5.7039688992
],
[
21.9306117879,
-18.500612192,
-9.5678846624
],
[
20.8346229736,
-18.4516133274,
-9.0928294543
],
[
22.1590006902,
-22.1794515998,
-9.6201850052
],
[
21.6253157102,
-22.358613945,
-8.5298769293
],
[
23.0412666534,
-22.7174026826,
-10.2978220295
],
[
22.3563827453,
-19.7087606746,
-10.0775159711
],
[
23.2101185525,
-19.7819282815,
-10.5984550539
],
[
21.5590461798,
-20.9008591259,
-10.3868809689
],
[
20.5583055949,
-20.7462264766,
-9.9722235583
],
[
21.5542907694,
-21.1321334621,
-11.9315336095
],
[
22.5784112188,
-21.4826732765,
-12.2308113804
],
[
20.9937830854,
-22.0945010399,
-12.0333814122
],
[
21.0963077573,
-20.0087945288,
-12.8984408739
],
[
21.708476009,
-19.8015453168,
-14.1406889969
],
[
22.611664877,
-20.4462535068,
-14.3795881134
],
[
21.2770195474,
-18.7753884088,
-15.0292020722
],
[
21.7920410903,
-18.6072174939,
-15.9626100345
],
[
20.1151498522,
-18.0451711318,
-14.7059821316
],
[
19.6237393891,
-17.1872121399,
-15.7322971376
],
[
19.057146818,
-16.5839837261,
-15.2125909596
],
[
20.0753570018,
-19.0816630929,
-12.5631325656
],
[
19.7042685893,
-19.0546730281,
-11.5254508193
],
[
19.5520248048,
-18.1705233274,
-13.4295544985
],
[
18.8594521042,
-17.4637359528,
-13.0050953603
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_185347",
"chig_aimd_test_110407"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4884410502738987499746192
|
4884410502738987499746192656126645220589548393424712145893523359268907337256609369951257686126153491189025180088215644448640515964344742009621100746440624
| 2025-04-16T21:21:56
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.090951
|
[
[
-1.3295398774575002,
-1.2987753973566645,
-0.9038202792074522
],
[
-0.14243202452417938,
-0.24191322183037037,
0.03525993168671415
],
[
0.9437780444424623,
0.5173523896381014,
-0.7840425662169708
],
[
0.4961325480877867,
0.662527041596261,
0.23515435164523255
],
[
0.2985176858015787,
1.536486740360419,
1.1877638405373487
],
[
-0.25925650755854496,
-0.13217698103985878,
-0.5995691380437076
],
[
0.5043469253788432,
-0.8126517385552219,
-1.036803196194026
],
[
0.7964126881507776,
0.21145619501680812,
0.5889869293440775
],
[
0.3707256564875235,
0.20651518419616674,
0.12580486356314668
],
[
-1.4839814104644757,
0.8353944707666676,
1.1978055222649908
],
[
-0.11221043878591577,
0.8954420757668359,
0.1391340399128279
],
[
0.023399653166014313,
0.32276329197859577,
0.018151662536216247
],
[
0.6757024028653008,
-1.2644492053334062,
0.2232460368647839
],
[
0.1206809976706988,
-0.11613103351519777,
-0.09570152490285197
],
[
-0.25752002112281575,
-0.7469862150168088,
-0.6401991986663902
],
[
-0.2683968992005652,
0.5955689935485219,
0.3500102704958829
],
[
-0.3247464958879921,
0.20517001109716096,
0.4796775698929617
],
[
-0.16125767227514018,
0.02149202071788487,
0.9084837747077239
],
[
-0.21385557258519972,
0.10764757099116201,
0.7646821467021662
],
[
0.4015359904949489,
1.1379238931138784,
-3.152897430393694
],
[
0.6247986072572375,
-0.9499814867006252,
0.5524899544430025
],
[
-1.494497013854534,
-0.5632761396922714,
0.7300885783209711
],
[
0.3357042353204515,
-0.016213213193414202,
-0.35250478179095424
],
[
0.8504944335041617,
-0.8185110683468593,
0.819402140557029
],
[
-0.09873492504447272,
-0.29878540230184086,
0.5054801299441349
],
[
-0.1401365264219358,
1.5664821967596814,
-1.2237082311012883
],
[
-0.30667993696156703,
-0.7479073666930899,
0.6598727287156229
],
[
1.411819516818486,
1.3714883079639546,
0.11502099128168997
],
[
-0.20802991144149036,
-0.20319453522139558,
0.7082585595350004
],
[
0.10613328729143061,
-0.29574746330103124,
-0.15839124391930354
],
[
-0.5418616333286155,
-1.1899510645346014,
0.4887558597097972
],
[
-0.7849069250094804,
0.5260559432945794,
-0.732036255044774
],
[
-0.8279067626548372,
-0.2948747016325173,
0.8520837008992218
],
[
0.6739055942290327,
0.026457802063224223,
-0.2593814976179707
],
[
0.3850457926031927,
-0.24121762261170665,
0.6179601219988695
],
[
0.5418027261201499,
0.2261595354761655,
0.23828641755143903
],
[
0.5121866699128094,
0.46503174069796693,
-1.2482413282927913
],
[
0.07928173103015658,
-0.1450119904559217,
0.5653903038391871
],
[
0.37858924635906277,
0.7223111342553078,
-1.991175054992258
],
[
0.12254194898610343,
0.309983167928144,
-0.4020308676457425
],
[
-0.19788524278116182,
-0.321487597711526,
1.609829929254221
],
[
-0.3015216894828774,
-0.0338662053116251,
-0.3719776850121679
],
[
-1.221171912232729,
-0.6778026211768791,
2.5686521830253524
],
[
0.8737912385155583,
0.4661417666046431,
-2.2939571541066752
],
[
-0.697201901272065,
-0.4530417890383065,
-0.7378404083089697
],
[
-0.04873587536805638,
-0.06096446271973464,
-0.0912820230165062
],
[
0.4139539391608322,
-0.7690213369037996,
0.386605777825752
],
[
0.1386242345956614,
-0.08503744802722892,
-0.7137747918448109
],
[
1.3790025689462675,
0.02940005494621775,
1.0623578278648542
],
[
0.1733965572927891,
0.3570520792306249,
-0.41206962687052556
],
[
-0.47053051146136554,
-0.34459808092053656,
-0.2554379528057157
],
[
-3.0513390056759766,
-0.01323187931781248,
-2.462017678330185
],
[
0.7939079725859471,
0.0768898420351989,
2.851694881488388
],
[
1.1272403301647231,
0.2687323393983648,
-0.46024317894638844
],
[
0.7400197192351665,
1.1963210622443423,
-2.1240636192189313
],
[
-0.13210367628704775,
-0.7602954318148412,
1.1043338126207969
],
[
0.3702998282287668,
-0.9021402999359412,
0.7433883690948846
],
[
-0.18712502807871467,
1.0482425880436714,
-0.4008382987206999
],
[
0.22138810057095074,
-0.1886142092748386,
0.2540454210104731
],
[
0.03716929205785614,
-0.668769420626686,
-0.2781467905147294
],
[
0.31704200826939866,
1.2495662996588126,
-0.2861497571054855
],
[
-0.2838141140454402,
-0.3717726717087217,
-0.09715637621436757
],
[
-0.38220456471195324,
-0.6018478167882495,
0.562330541306786
],
[
-0.4808943079710711,
0.2096166862735907,
0.1330671253417651
],
[
-0.23277959221777716,
-0.047748828599378706,
-0.11889893216337877
],
[
-0.9085914229508363,
0.3817531849617196,
0.15619488778090115
],
[
0.8185918916056288,
0.5554477695176634,
0.4046716864000511
],
[
-0.3007757573634844,
-0.13815220956685112,
0.23721628353667457
],
[
-1.0296415539575101,
-3.207276057410881,
-0.20117015232152857
],
[
1.6337177193107109,
3.1177082129358413,
-0.035722609604425075
],
[
0.6885447675190061,
-0.11682022173131414,
0.0585427065074766
],
[
-0.562401361660053,
-0.7555350855494314,
-0.33456171357658504
],
[
-1.0039572083306425,
1.0482416601354079,
-0.6640456573486474
],
[
0.3056603562597587,
0.6619054627898607,
0.18447378464242012
],
[
-1.1881774780951666,
0.24233758067428177,
-1.3061229532247762
],
[
1.0648577868794076,
-0.29225983437706016,
1.0205045256428025
],
[
0.15449107949864863,
0.20967729963595996,
0.5547145641635141
],
[
-0.5810791563450504,
-0.45109162519382096,
0.9071559243770614
],
[
0.3225138370394946,
-0.12605806551010343,
0.28834698945051784
],
[
-0.26487271994288614,
-0.3238959931332461,
-0.17155318181161758
],
[
-0.5871021381333769,
0.6620546873096798,
0.976111437821612
],
[
0.46321024589229753,
0.8348627684471672,
0.004772958742832087
],
[
0.15804900359613647,
-1.1300366728747155,
-0.7832695887010082
],
[
0.900004543554215,
1.0876454804639815,
-0.3725258066819953
],
[
-0.5054424204053825,
-1.990026473272724,
-0.6502874281909655
],
[
-0.22348806853777764,
2.1171311267852646,
0.5766767459302665
],
[
-0.030573676583171505,
-0.5818754812302219,
-0.32528930045299037
],
[
1.2142844328738243,
0.49924821913391343,
2.1859339517005556
],
[
-0.16764542541426186,
-1.0881019487434016,
0.02499428936753708
],
[
-0.6314672254383483,
2.038668847597262,
-1.3696908843503623
],
[
0.2069018280590484,
-0.7917123429915515,
-0.1074648601397014
],
[
-0.4772503822880532,
-0.8282072171736253,
-0.08472011972796714
],
[
0.053090371974328546,
0.667591660137918,
0.6015467309653058
],
[
0.7671805301774688,
-0.7530114444656208,
0.18643444663963385
],
[
-1.2258802466548917,
0.17217508443351148,
-0.06885629528882861
],
[
0.504607847196015,
0.19384222674729476,
0.11074001711931702
],
[
0.010825688018360384,
-0.3203433806983102,
0.023101136097911198
],
[
-0.3195801448585443,
-4.6000621104022,
-1.9216917522255172
],
[
0.2880148336670114,
2.9714223813082383,
1.2079527106996653
],
[
0.8411549905733733,
-0.31454418262750955,
-1.1213002097679796
],
[
0.032022797176790366,
0.11298252376841675,
0.36780539856785344
],
[
-0.5489182967589882,
0.723752681920196,
-0.46593602947832863
],
[
-0.3162582115063528,
-0.24345918774684994,
0.35023829918962845
],
[
0.31611689733645104,
0.09711614962240774,
0.6708202829262934
],
[
0.04015955671035107,
-0.0940880094417055,
0.5849547461629867
],
[
0.7175807069088317,
0.6564128880590598,
-0.9952448844444488
],
[
0.5093553660140531,
0.5790484059808536,
-0.43080643216725545
],
[
-0.6893121775853881,
-0.6307418379154037,
0.6615185903513364
],
[
-0.23580571059249783,
0.6049007791952831,
-0.15475885586396002
],
[
0.09259124171115798,
-0.1293638461835509,
-0.09620922133760161
],
[
0.8841138206599914,
-1.6568191928298088,
-0.9673224812300965
],
[
-0.025534835387495326,
0.6768127444240548,
0.08766268554189995
],
[
-1.5356591686406755,
0.11921975168346748,
-0.8887172660735847
],
[
0.2042448430203027,
0.013721257047490505,
0.5174300699817851
],
[
0.35797527448199634,
-0.9194835747795612,
0.3635656006748126
],
[
-0.3925259223440152,
0.8096017530738193,
0.23377750177175582
],
[
0.13892672180498544,
-0.20237003022485725,
-0.5882552287795751
],
[
-0.2997271149014019,
0.5344629418238867,
-0.052189917278257614
],
[
0.15833252174826296,
-0.2791490348425017,
0.6233286672321714
],
[
0.3436431980101397,
-0.08878904100132938,
-0.12154717962607203
],
[
0.11678990552614438,
0.8162423789021269,
0.5852713941775979
],
[
-0.4769625729003507,
-0.07766647676144316,
-0.24735345818129198
],
[
0.4596167401864443,
1.4157856035429235,
0.2757411189527504
],
[
-0.24513149612864069,
-0.8656235069824246,
-0.5275471979983184
],
[
-0.6889424483200592,
-0.7973456277994845,
0.5425984931719079
],
[
0.03596758827052525,
-0.6010856340291227,
-0.1312989104299315
],
[
0.21898371610753067,
0.23600229652969226,
0.4720389991358737
],
[
-0.5630149539246551,
0.19813339429487242,
-2.4387700306876408
],
[
0.8322281049083774,
1.5258615594399791,
0.5816460620346504
],
[
-0.10148600161381345,
-0.18766965308543798,
0.5869586361680388
],
[
-0.08505477623784923,
-0.17006486049529204,
-0.8489290495426152
],
[
0.9992976829715915,
0.5190967809814706,
0.5425687157521815
],
[
-0.9132007133701477,
-1.2548758832608768,
0.8871749138291691
],
[
0.22419192369096114,
0.13042131329812104,
-0.6902080308360822
],
[
-0.6888813261047713,
-0.23768940518434162,
0.7971884956508868
],
[
-0.07778217141140296,
0.08874588646423334,
-0.11325608799553552
],
[
0.9150893849244954,
-0.36419501908152646,
0.5034787052906567
],
[
-0.04590689260052789,
-0.3944026861958386,
-0.503478765155706
],
[
-0.016378176778909726,
0.5935825025036939,
-0.8513859492599236
],
[
0.09970490483183592,
-0.5115434798236286,
0.4160410225363765
],
[
-0.48433342443603794,
1.8143126487688714,
-0.242264109932016
],
[
0.0024146975787233127,
-0.7408996483827591,
0.17888296320237826
],
[
-1.3429273215480755,
0.7552989968431453,
1.6918797031529047
],
[
1.4005129165326398,
-1.4564980983384281,
-0.4821323852181008
],
[
2.160734986450759,
2.102958364815165,
-2.187358304490615
],
[
-1.140015567050245,
-1.9641892649637258,
2.285413325843883
],
[
0.08627143812407773,
-0.2662163229449183,
0.21647162353594893
],
[
0.1854149203605975,
0.18256655764394245,
1.5678031707730957
],
[
-0.5708340722280147,
0.8282150486105232,
-0.09297525695414965
],
[
-1.368351518161134,
-0.1433814597150942,
-0.850545280700087
],
[
0.13127794677813834,
-0.15148230294024131,
-0.08251268583431423
],
[
-0.6586134510777416,
-0.21383292454861164,
-0.3754814502880514
],
[
-0.09406694782892264,
-0.0015546490697599567,
0.38358740109035533
],
[
-0.31509771119974,
0.19054572787762022,
-0.2459735198155015
],
[
1.5341402698898745,
0.16260689170724776,
-0.009621622282722567
],
[
-0.1049844035255116,
-0.19759033938512274,
-0.35338788922843467
],
[
0.03115753768740334,
0.41879267598710096,
-0.12193059349743257
],
[
0.39228159675117963,
-0.3552994918177851,
0.8529887461561152
],
[
-0.341694198812976,
0.08647044587462832,
-0.04428763825806888
],
[
-1.6143331578542253,
-1.6768986024707038,
1.506143111555836
],
[
0.9083129525108173,
-0.21908859151040722,
0.22643930117815922
],
[
0.1749177554057093,
0.4962680444633564,
-0.8285424941031088
],
[
0.5133568601939854,
0.5592477606629468,
-0.7033711469814111
],
[
-0.3676157977934515,
-0.8502688701619899,
0.6660264829829052
],
[
0.40984073952013106,
0.8524130430254133,
-0.9170826488833048
],
[
-0.24657945479607632,
0.3612900594030793,
0.051306945897707325
]
] |
[] | null | null | null | null | null | null | 4.995558
| 1.199016
| null |
CO_5269075779898993700394831
|
5269075779898993700394831970284647100901728027064829083070393101698837390223785531584965195294349344483244058541357715303066655930955967326149938947620140
|
5951948063730725858958216251883876264258772416940313687117973776069610577425749599414706560558526322894017513510141898482883872911266098980927032037284402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.8896747171,
-9.9320274822,
-20.5716924188
],
[
11.4763489439,
-9.0852763019,
-20.6242250772
],
[
10.4215410881,
-10.1633793761,
-21.4526391964
],
[
11.4656285975,
-10.7829017626,
-20.3436813195
],
[
9.6336463534,
-9.8357334896,
-19.6930301128
],
[
9.4775472182,
-8.7654629108,
-19.4950447257
],
[
8.3352204698,
-10.5239431923,
-20.2417875548
],
[
8.0888075079,
-10.3255511087,
-21.3200214006
],
[
8.3611402778,
-11.6244513689,
-20.1566467015
],
[
7.2217273822,
-9.9932489541,
-19.4409120399
],
[
6.9122841631,
-10.523497778,
-18.1675508055
],
[
7.3074057233,
-11.50022188,
-17.8658053724
],
[
6.1278335498,
-9.7576002374,
-17.2813429591
],
[
5.9074516896,
-10.1345611569,
-16.2816367822
],
[
5.6129915526,
-8.5190418365,
-17.6292508122
],
[
4.8553044706,
-7.776427523,
-16.8081229828
],
[
5.014293999,
-8.1424343611,
-15.9302382737
],
[
6.5428284963,
-8.8268117656,
-19.8569573691
],
[
6.690823325,
-8.4965599374,
-20.9045598418
],
[
5.7200116948,
-8.1208760209,
-18.9326209309
],
[
5.1727072227,
-7.2061937909,
-19.289457698
],
[
10.1830310084,
-10.308604923,
-18.3298725429
],
[
10.2250408206,
-9.6056841304,
-17.3386008158
],
[
10.4471623047,
-11.6283382755,
-18.4390937805
],
[
10.4493488631,
-11.9802549886,
-19.3944414245
],
[
11.4333898108,
-12.3766114215,
-17.565166945
],
[
11.299195758,
-11.8908993271,
-16.6033219617
],
[
11.1056136022,
-13.9210124623,
-17.8139164795
],
[
11.7313937076,
-14.1442974277,
-18.7119428025
],
[
11.461021955,
-14.4525830198,
-16.930569463
],
[
9.6716808463,
-14.2238492404,
-18.1417902734
],
[
9.2742530728,
-14.1333745958,
-19.4860664171
],
[
10.0396530962,
-13.8498155849,
-20.2652448682
],
[
7.9208489013,
-14.3111471209,
-19.904897409
],
[
7.5832586235,
-14.1109879161,
-20.9406091964
],
[
6.9829117288,
-14.7786231338,
-18.9827895524
],
[
5.6873884125,
-14.9508363075,
-19.3818847235
],
[
5.125335641,
-15.3337523048,
-18.7063211951
],
[
8.7281655711,
-14.771354564,
-17.2031768346
],
[
8.9654048973,
-15.0302229771,
-16.1650410982
],
[
7.4403325981,
-15.0308168158,
-17.6875519177
],
[
6.771159854,
-15.4318766867,
-16.9230891572
],
[
12.8226194173,
-11.7724953675,
-18.1943749834
],
[
12.9232207832,
-12.043092824,
-19.376470222
],
[
13.5434618622,
-10.9310356764,
-17.413812397
],
[
13.4015721956,
-11.0202193766,
-16.410760256
],
[
14.8784587969,
-10.3825222886,
-17.7538463512
],
[
14.8898540743,
-10.1395040156,
-18.8034520149
],
[
15.1849755403,
-9.0828953385,
-17.0258420089
],
[
14.2427075465,
-8.6409308985,
-16.6708003604
],
[
15.7832985211,
-9.239482518,
-16.1028276585
],
[
16.1249848062,
-8.0045173105,
-17.7986291341
],
[
16.1193539621,
-8.1245791272,
-19.1018044828
],
[
16.4070559933,
-7.1005616789,
-17.0134313581
],
[
15.8659176092,
-11.5243290601,
-17.3199674571
],
[
15.5251167218,
-12.3325448981,
-16.4855424908
],
[
17.104445321,
-11.5292045143,
-17.9276964556
],
[
17.5894083131,
-10.8821132731,
-19.1595111692
],
[
16.7654576716,
-10.71637311,
-19.8748561196
],
[
17.9649668115,
-9.8600699254,
-18.9163346204
],
[
18.2286200116,
-12.319130461,
-17.2930200011
],
[
17.9497105542,
-13.3515761598,
-17.1253228756
],
[
19.410225903,
-12.1547587573,
-18.3407391006
],
[
20.0990806229,
-13.0221518507,
-18.3743448809
],
[
20.003673959,
-11.2819888746,
-18.0332932668
],
[
18.6806295472,
-11.874968867,
-19.6603338923
],
[
18.1202234842,
-12.7610268993,
-20.0758778575
],
[
19.3370073632,
-11.442152583,
-20.4358896665
],
[
18.5879863485,
-11.6206819079,
-15.9337382224
],
[
19.2102294656,
-10.6133885686,
-15.923879806
],
[
18.1799084753,
-12.2912116445,
-14.8012359889
],
[
18.0114674437,
-13.2635513589,
-14.952262416
],
[
18.9622275172,
-12.137267834,
-13.5556034799
],
[
19.4683534253,
-11.1999205903,
-13.7189914065
],
[
18.0061644608,
-12.0025778035,
-12.3709055496
],
[
17.0941963372,
-11.5223656279,
-12.8683691415
],
[
17.6576676053,
-13.0044068406,
-12.0932315989
],
[
18.5720875663,
-11.216513143,
-11.2112758085
],
[
19.5827767711,
-11.5797289526,
-11.0228935291
],
[
18.6596210217,
-10.128436954,
-11.3636776489
],
[
17.7028887531,
-11.5209779758,
-9.9128399091
],
[
17.1970005267,
-12.6802173738,
-9.8509855738
],
[
17.6020875195,
-10.5455581351,
-9.1070230843
],
[
20.0514929603,
-13.1852750347,
-13.5292663352
],
[
20.0327166182,
-14.212542061,
-14.1648779469
],
[
21.1964920855,
-12.7365856063,
-12.9497127208
],
[
21.1559273279,
-11.824591097,
-12.4705483809
],
[
22.404297778,
-13.4356020934,
-12.7369742588
],
[
22.2509126195,
-14.4469177148,
-13.0422365619
],
[
23.6665042167,
-12.9295583193,
-13.4778615394
],
[
24.5417247147,
-13.4790719523,
-13.1545848992
],
[
23.9555127069,
-11.5352877948,
-13.1910994111
],
[
23.9861369731,
-11.5297421612,
-12.2303851329
],
[
23.4211125461,
-12.8752137584,
-14.9970965687
],
[
22.4040222103,
-12.6361159353,
-15.1911217775
],
[
23.9906074264,
-12.0782186656,
-15.4572666321
],
[
23.6572571769,
-13.8013699395,
-15.5163247941
],
[
22.6892705096,
-13.2687362601,
-11.1254784031
],
[
22.5782646616,
-12.2463497548,
-10.5430250072
],
[
22.9187644029,
-14.5139999035,
-10.518027813
],
[
22.9516511575,
-15.2642736859,
-11.2075531695
],
[
23.6530970378,
-14.7556479932,
-9.2621405862
],
[
22.9899415141,
-15.2094990185,
-8.5407573729
],
[
23.8359870186,
-13.7275737385,
-8.9545270181
],
[
25.0316294883,
-15.4692648697,
-9.2782402158
],
[
25.953475738,
-15.0870182103,
-9.9588407924
],
[
25.1797339301,
-16.4219618657,
-8.2999125072
],
[
24.3351277899,
-16.8460503828,
-8.0086851539
],
[
26.4457033442,
-16.8377320416,
-7.6661825472
],
[
27.2210361232,
-16.2151471698,
-8.1235050375
],
[
26.3544855553,
-16.4184132389,
-6.1261513021
],
[
25.9970192894,
-15.4020176229,
-6.1417240522
],
[
27.6950481883,
-16.4909227064,
-5.5625542325
],
[
27.5675033916,
-17.1383302836,
-4.82256175
],
[
25.3355991284,
-17.3608684185,
-5.4781972611
],
[
25.7828772037,
-18.3850452397,
-5.4511351406
],
[
25.0638233101,
-17.0823524318,
-4.4444479256
],
[
24.4548335839,
-17.5091136265,
-6.1019623325
],
[
26.7073998101,
-18.3573070174,
-7.9462741328
],
[
25.7813226497,
-19.0938223931,
-8.2574976846
],
[
28.0217188914,
-18.7711037959,
-7.7340610188
],
[
28.6280313946,
-18.0520491059,
-7.3176986002
],
[
28.6412474479,
-20.1196762343,
-7.634190319
],
[
27.8752141371,
-20.7898197091,
-7.9646266055
],
[
29.9589091807,
-20.090597291,
-8.4684332281
],
[
30.6124842717,
-19.3326488441,
-7.9928934806
],
[
30.3987245857,
-21.094118601,
-8.4655884897
],
[
29.6036255518,
-19.6971527066,
-9.8235759683
],
[
28.8438777131,
-20.3760015379,
-10.7848271124
],
[
28.5045665482,
-21.3892188951,
-10.9260577453
],
[
28.566968083,
-19.5056244112,
-11.8304151527
],
[
27.8246113427,
-19.7329389759,
-12.5149631078
],
[
29.1862739285,
-18.2728272638,
-11.6271240616
],
[
29.8141338583,
-18.3669273756,
-10.3495065701
],
[
30.461453214,
-17.2131508131,
-9.8538550634
],
[
30.9455363819,
-17.2605380996,
-8.874940443
],
[
30.2954550551,
-15.9987610431,
-10.5035035637
],
[
30.6431883752,
-15.079739977,
-10.0065380927
],
[
29.1401506855,
-17.0941419083,
-12.3517011172
],
[
28.6599114697,
-16.9475829476,
-13.3289255867
],
[
29.7363296305,
-15.9922877373,
-11.7817773899
],
[
29.6649287484,
-15.0093348727,
-12.2908645215
],
[
29.0854846778,
-20.4687984616,
-6.2074911201
],
[
29.8367991441,
-21.3758132899,
-5.9359830296
],
[
27.3180340607,
-19.2034074155,
-3.0703266559
],
[
26.8837551973,
-19.7978719355,
-2.129670954
],
[
26.9364980248,
-18.0938766629,
-3.5719440251
],
[
28.5401434621,
-19.6858375185,
-5.2488148562
],
[
27.8146028124,
-19.0765528004,
-5.5436223946
],
[
28.7213952045,
-19.6890044086,
-3.7341472531
],
[
28.9521771228,
-20.700984835,
-3.4067362685
],
[
29.8076743452,
-18.678014604,
-3.3221178843
],
[
29.4201427062,
-17.6782372495,
-3.5476971168
],
[
30.0417630625,
-18.7977935557,
-2.2492905924
],
[
31.0293307367,
-18.8866058449,
-4.1236485776
],
[
31.9305416328,
-19.9268680432,
-3.798543946
],
[
31.642878316,
-20.7011780614,
-3.0741983618
],
[
33.1548943804,
-20.0470481232,
-4.4350627201
],
[
33.8683868315,
-20.8297812863,
-4.152811118
],
[
33.6040981254,
-19.12768507,
-5.3901566475
],
[
34.8598403516,
-19.3734266646,
-5.8213466917
],
[
34.9729602445,
-19.0128236541,
-6.6937565959
],
[
31.4335059498,
-18.0283809487,
-5.1431824823
],
[
30.9107539106,
-17.1212588156,
-5.5137184028
],
[
32.6812600735,
-18.1924382885,
-5.7770234321
],
[
32.9797400644,
-17.5506670281,
-6.6054228101
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_66260",
"chig_aimd_train_dir55_file5566_ix112_1105912"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885704708119627495758175
|
4885704708119627495758175015632115025734844096602734056137225273009224145302236471792577658610862836851720948604640449902668726539445325626611049103589258
| 2025-04-16T18:10:42
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.171191
|
[
[
-1.3555298314396689,
1.2148625632601593,
1.5478365931443507
],
[
-0.11625284528473587,
0.02749902942261502,
0.3795901736557515
],
[
1.222515229515208,
-0.8684570340514193,
-0.48134066177830603
],
[
0.9495948129052189,
-0.16636707531591613,
0.5314236585806075
],
[
-0.3459691810281464,
0.9430508664103173,
-0.70195542292186
],
[
-0.5651022631547035,
0.13466967733548235,
-0.2153640820288168
],
[
0.4619123444130933,
-1.3071953947650756,
0.4273834166793991
],
[
-0.598709124909546,
-0.2613924598622504,
0.8214771203080696
],
[
0.7542925129814304,
0.1693933433532599,
0.09558990923965721
],
[
0.8714098912115464,
0.23353507553366473,
-2.700984951971339
],
[
0.1901987201196217,
0.3328342232250755,
1.0793586283673877
],
[
-0.20902667539611736,
0.33418483043787034,
0.17564771172036736
],
[
1.1235973459956619,
-0.24357540213428283,
-2.002533190922096
],
[
-0.31804378456133137,
-0.4772068685606617,
0.04954516919980709
],
[
-1.082972673227412,
0.6547313441328524,
2.266521080946766
],
[
-0.5334165715125373,
-0.7724751747286057,
-0.4763105282261576
],
[
0.05497832786922377,
0.4500473610437498,
0.2664923606870267
],
[
-0.6395282937805437,
0.0787783231098444,
0.49080548117020173
],
[
-0.009725586104167265,
0.22228358374679502,
0.05246096445216913
],
[
0.8379072381806227,
0.3237610301008424,
-0.23349414416680686
],
[
-0.21246427890802125,
-0.10049985554201318,
0.30063832625836834
],
[
-0.697700691420169,
-0.2193250475704045,
-1.6906474219310983
],
[
0.011703834820168547,
-0.4566432323054631,
0.33685660486492025
],
[
0.33242625652010516,
-0.6591461602185248,
1.4633976268990647
],
[
0.13610751064617832,
0.7126677673540132,
-0.42935741769804203
],
[
-0.4554849823804745,
0.7293792046987019,
-0.13730825387158255
],
[
0.011754673852677871,
0.49273464326695365,
-0.18679145186085777
],
[
0.9968634476177028,
0.4464022217329153,
0.30535942009943795
],
[
-0.2713516747634071,
-0.49084852958289227,
0.01382147386107965
],
[
0.22216455842318586,
-0.8143224795611776,
-0.09957044248893511
],
[
1.0589977876876742,
-0.6270227571053251,
-0.0713586216939662
],
[
-0.03154892449486902,
-0.5489037441097423,
0.2998752346389484
],
[
-0.7106299093757869,
0.2609950049157013,
0.022276573957462218
],
[
-0.12047418025235919,
0.28936513339114417,
0.08269238710648055
],
[
0.5214758697404425,
-0.07211405330822027,
0.057227542124978506
],
[
1.7437824777224176,
0.3283277537489958,
-2.2772918781572384
],
[
-0.32809493857244854,
-0.5243520343301986,
1.0326324526352995
],
[
-0.4801013246441034,
-0.06457471159140873,
0.6458910505404634
],
[
-0.6132920168898052,
0.9165967378842063,
-1.005151407217708
],
[
0.2832601092739543,
-0.09569439279857499,
0.0015965355562672652
],
[
-0.2851182904702616,
-0.2957096857338136,
0.6823832389587365
],
[
-0.3413235797353241,
0.19419596660219574,
0.29827987189341876
],
[
-0.4468403277690462,
0.8597054686254398,
0.011760614098246991
],
[
0.5740746217668846,
-0.5229650917536454,
-0.22702563035510345
],
[
0.49457125671869817,
-0.5412515105157315,
-0.707773475762037
],
[
-0.23798211262152855,
-0.208212437255526,
0.07821690867794405
],
[
-1.0726610028487746,
0.5188449831420328,
1.0986562031861689
],
[
-0.04240737774314135,
0.6337954125786229,
-0.06779795468876709
],
[
-0.46370014063831005,
0.16047693407188343,
-0.4248369180313282
],
[
0.08154711429148698,
-0.4367325060465333,
0.24356424818715144
],
[
0.8176705848244474,
0.32578613954471625,
0.24371857212071144
],
[
-0.3867693209768971,
-0.5664930153253,
0.21567741025433296
],
[
-0.44744802332629685,
-0.2787590276523074,
0.056481789600733294
],
[
0.6160556106967171,
0.6971564854687905,
-0.5410050188965684
],
[
0.00021417809825919213,
-0.5660683979732214,
-0.16451829021120298
],
[
0.2352211882515856,
-0.4707431112992353,
-0.49192874269504017
],
[
0.25677013518903347,
-0.41293771362292053,
-0.7694172571281769
],
[
0.9587282982974661,
-0.5327995206807716,
1.4437225920601848
],
[
-0.07570134665464422,
0.20668734519326573,
-0.21987240732142327
],
[
-0.08713638740366406,
0.05083102964069555,
-0.15349468561887158
],
[
0.28335081298698933,
-0.20368452248612054,
-0.23667636337859485
],
[
-0.19571690076467152,
-0.0704401176855453,
0.44101780409814545
],
[
-0.18815505523161785,
0.8792151181023407,
0.7202662992777048
],
[
0.6629724756586483,
-0.34433860130682403,
-0.4484593616992784
],
[
-0.1955972903962628,
-0.06833806260541035,
-0.24593869740480612
],
[
-0.3362320872288294,
0.699708935246985,
0.03812385387389794
],
[
-0.030244356226088804,
-0.32599137326038924,
-0.11662716783202566
],
[
-0.04030594308260776,
0.14951352378657654,
-0.16362589008539527
],
[
1.148068115507476,
-0.8523770750153664,
-0.07376598852529455
],
[
-1.0262936935967146,
0.8530978338815481,
1.7070457677893291
],
[
-0.9289613685603134,
-0.9841788981183844,
-1.7239301008385395
],
[
0.012322338739948003,
0.2575609116725946,
0.20411076435794484
],
[
1.8701109182851976,
-0.3141124005174907,
0.8153756010173997
],
[
-0.11508263051331236,
0.11351235938683582,
0.0003298373734171627
],
[
-1.0279553895379558,
-0.38401927844022526,
-0.9387683031030005
],
[
0.3169280769172533,
0.21611786735421637,
0.0579776375864332
],
[
0.051281228416775695,
0.4025114343286258,
-0.21464034351586528
],
[
0.24260307128316713,
0.8405095501025682,
0.4326414646374719
],
[
0.02954047386151929,
-0.03806437522632587,
-0.14813609158943886
],
[
-0.2276992019567804,
-0.06314382262642622,
-0.16068395829675683
],
[
-1.612787730723189,
-0.9164306531896066,
-0.3500311280232705
],
[
1.4417676743865608,
-0.10546931042446582,
0.715992155173224
],
[
0.299895387391438,
0.7152772930143937,
0.11176379653798901
],
[
-2.700517381446421,
-0.3806427699322233,
-0.19453784501392868
],
[
1.1642308080415973,
0.11880575765649273,
0.18901474727142425
],
[
-0.11525426633066105,
0.6199168900467432,
-0.8600206417829284
],
[
0.5403957831748688,
0.29081627034846746,
-0.14820413366019278
],
[
0.04793401568696754,
-0.10364073521615297,
-0.03473370701922053
],
[
0.26833288441494285,
-0.16470503379007242,
0.24664537437872033
],
[
0.5357911867196467,
-0.24772848278234122,
1.0788401698294652
],
[
0.8143398295409068,
-0.5384416845639642,
0.20877375644757526
],
[
-0.110121989398793,
0.8013213664025448,
-0.22777650406219843
],
[
-0.4631480842020635,
0.008306185786364221,
0.12100500092295233
],
[
-0.4786693091277395,
1.2812139606678712,
0.2945449350087038
],
[
-0.6552390813846811,
-0.24596895918720382,
0.18242832924521585
],
[
0.41395483441543235,
-0.05527677963000043,
-1.026378974080515
],
[
0.37390247423918566,
-0.6700754038875395,
0.025369534380813102
],
[
0.07404429025472016,
-1.5596673881282932,
-1.0185941502869618
],
[
-0.019235149178102887,
1.239691518967351,
0.5103699425419715
],
[
0.8298545972046791,
-0.4432229005337389,
0.727086672637535
],
[
-0.19424557295891817,
-0.22262888535088984,
0.27116318421355495
],
[
-0.48206509146046245,
0.36964327734904806,
-0.9383100769680432
],
[
0.4101073648438136,
-0.27594835270529616,
0.07920878002536386
],
[
-0.2889028146637288,
-0.3678449775288259,
-0.2441907767446695
],
[
0.3644016024819462,
1.5100982429762602,
1.2740308404843659
],
[
-0.5988000517559464,
0.017406799824294036,
0.15920409972148483
],
[
0.6358839218307949,
-1.931771676835078,
-1.1907538630085082
],
[
-0.1205118326472011,
0.19341563112745216,
0.1377584635322171
],
[
-1.2281439863485064,
0.7418649097157858,
-0.08458070763394851
],
[
1.0220566331691079,
0.06474959644824875,
-0.3975168497311797
],
[
0.24348751207856273,
-1.005370959564707,
-0.01106207060761546
],
[
0.1804533377321217,
0.40003277638705226,
-0.4893739200839844
],
[
-0.43911674592087957,
0.09053537523766078,
0.8438283867990302
],
[
0.12558781466366192,
-0.038898330737230466,
-0.5906782775326694
],
[
0.6962672908442564,
-0.6891768390358572,
0.2845848058049767
],
[
-0.007912026138662659,
0.11228872594350786,
-0.23959182120977024
],
[
-0.4627929565664753,
0.09652171961584405,
0.03753582670646577
],
[
-0.40274419236126247,
0.6175601826527763,
-0.13375730677347136
],
[
2.083024059890245,
-0.40753714330940666,
0.1715509640836566
],
[
-2.2703953482913417,
0.7289067225186064,
0.24075963593694635
],
[
0.4285633568001878,
0.17754487594829324,
0.5672019753345017
],
[
-0.29652021768362846,
0.050736753072675535,
0.07356969102879196
],
[
-0.7525834365748436,
0.8124831749033554,
-0.9594911477355504
],
[
-0.8037812539300389,
0.43182978708830544,
-0.3594594297351216
],
[
0.9465374531382037,
-2.7434343631424722,
0.44453613835010647
],
[
-0.016275361277955255,
0.3502405359655597,
-0.06526506445484695
],
[
-0.10770670405413156,
0.5015942242897569,
-0.373077786926361
],
[
-0.7677493950868626,
0.17328382324162875,
0.4613890340850429
],
[
-0.9283681385758734,
-0.6848039910708502,
-0.1771544252125068
],
[
0.24494664646223857,
-0.09334412089740296,
-0.265679774277567
],
[
0.4658481367014699,
-0.07075166356527689,
0.6419442975057961
],
[
0.07552553661067939,
0.047417271466364805,
-0.06298441288481826
],
[
-0.08016988890088311,
0.12732879097808514,
-0.38211737126771533
],
[
0.4736985372142032,
0.3740865728713335,
-0.7090947953600538
],
[
0.1594022802459003,
-0.41794143852493226,
1.377173784210282
],
[
0.16066775391637933,
0.31922985812852983,
-0.1128698985628005
],
[
-0.16409518581218732,
0.5787209441614365,
0.01765360981667365
],
[
-0.054019502028991966,
0.07771855391201658,
0.01529659493404479
],
[
0.36869105026992716,
0.8649435026090916,
0.545773223810262
],
[
-0.25458779291443356,
-0.13117602381064547,
-0.06051084619356984
],
[
-0.37348050455496723,
-0.7678688258601236,
-0.6191963271025408
],
[
0.22962770009571334,
-0.04261397474925415,
-0.10690464300878613
],
[
1.9030304285924806,
0.30750539163547763,
0.3361948756584411
],
[
-0.9446026310731587,
-0.3409033406952568,
-0.21466600113174766
],
[
-0.9686531152855493,
-1.0369059028494365,
-1.2877126192530124
],
[
0.5827126095887368,
0.5207129114568141,
0.8625017895663233
],
[
0.17792383531576156,
0.8103988126664134,
0.26245658832411933
],
[
-0.20763715045903045,
0.577946138040333,
-0.3345016471630748
],
[
-0.41706600197717214,
-0.1388273948037193,
-0.5780983830240009
],
[
1.0181458835192894,
-0.2892355799822822,
2.1126469189440917
],
[
-0.34171038958766053,
-0.17862095292976543,
-0.028501056059299118
],
[
-0.018356022766397848,
0.00009819772874613407,
-0.039931084471013276
],
[
-0.3107639823232816,
0.07341985425278738,
-0.3843467484230583
],
[
0.49533554836024174,
-0.024775360161278032,
-0.3554392331695746
],
[
-1.5088565602205821,
0.23639893785579924,
0.1936592546665283
],
[
1.4730485504022581,
-0.787369046591767,
0.14017350125326572
],
[
0.0184737882028341,
0.027043255033538487,
0.04280836472759642
],
[
-1.3081750427578933,
0.14328241299110409,
-0.25545719125563493
],
[
0.3005746271248239,
0.07301971626357627,
0.5617910755788529
],
[
0.9680209975093419,
0.47828643404182225,
0.5193432018510301
],
[
-0.02073632787432496,
-0.47002618379620575,
-0.2750369372629346
],
[
-0.07921484272217008,
-0.5475368944206296,
0.25769861761270946
],
[
0.29275734831115946,
-1.0365449764674866,
-0.5007899645644207
],
[
0.3305583853492345,
0.14960941126864918,
0.031942953527917664
],
[
-0.6395481635346186,
0.9534004476919639,
-0.09200301045833062
],
[
-0.1705094156299107,
-0.3218136744713946,
0.027170639694934356
]
] |
[] | null | null | null | null | null | null | 2.93598
| 0.957305
| null |
CO_8849746637873411778833966
|
8849746637873411778833966269409053417554994799055932780799814839355440430686789081501485913980368432227378236816954894083577091916768375425331718520310622
|
4986575759545600122373792699540337723850200638576543457366793229035925568572643712307177598251135118444178445429903625854089859619569373858475381442992479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
9.2579625901,
-12.494892264,
-20.4673257879
],
[
8.2472887067,
-12.5790335803,
-20.4353959484
],
[
9.477420125,
-12.8568752402,
-21.3682339763
],
[
9.90978697,
-10.8651526145,
-20.0465658203
],
[
9.8985574754,
-12.984535617,
-19.214767733
],
[
9.2036662203,
-12.8990889355,
-18.3750424996
],
[
10.3544235414,
-14.4140326331,
-19.2683398165
],
[
10.9673505267,
-14.5635742472,
-20.1981384778
],
[
10.9768249418,
-14.6217663099,
-18.401927436
],
[
9.2094979222,
-15.4444754548,
-19.0537255517
],
[
9.0155491257,
-16.4358429109,
-20.0400006053
],
[
9.7322428674,
-16.6004911056,
-20.8509317862
],
[
7.9614942646,
-17.3367754818,
-19.9037088402
],
[
7.8889052882,
-18.0669863275,
-20.6971323839
],
[
7.0530539626,
-17.2154986086,
-18.9084828058
],
[
5.9826528759,
-18.0051066422,
-18.6393837224
],
[
5.948639028,
-18.7672507231,
-19.253438307
],
[
8.3127820633,
-15.3686652628,
-18.0071137797
],
[
8.4577574165,
-14.6563849927,
-17.2025983695
],
[
7.2097426048,
-16.211072994,
-17.9475031098
],
[
6.4865588055,
-16.1220602023,
-17.157281293
],
[
10.9339344631,
-11.8752457811,
-18.8668937911
],
[
10.7155885024,
-10.6969128781,
-19.4193673559
],
[
11.9687261417,
-12.1312737056,
-18.1677550186
],
[
12.0538160062,
-13.0481318793,
-17.6649867952
],
[
13.059711705,
-11.211930983,
-17.7996405948
],
[
13.3428880331,
-10.7500899591,
-18.7397765281
],
[
12.5621109271,
-10.1034222563,
-16.7862050214
],
[
13.4393832853,
-9.4265851814,
-16.6515450043
],
[
11.7992644274,
-9.4238802831,
-17.2326726094
],
[
12.1085942847,
-10.6128085518,
-15.4255160494
],
[
10.8200371434,
-10.4464072639,
-14.9799450719
],
[
10.1608548292,
-9.9545037787,
-15.6714134271
],
[
10.386522807,
-10.9390515913,
-13.7250036326
],
[
9.3364731924,
-10.7803123334,
-13.4289023832
],
[
11.3151247548,
-11.5561446214,
-12.8792586703
],
[
11.126849964,
-11.9564170185,
-11.6259885993
],
[
10.2088347045,
-11.7484647706,
-11.4388003426
],
[
13.0286913912,
-11.3195894174,
-14.595472377
],
[
14.0455235651,
-11.4494979057,
-14.9309957107
],
[
12.6342894709,
-11.7823492432,
-13.3789975953
],
[
13.3658960886,
-12.3490131919,
-12.8023783472
],
[
14.1921434752,
-12.2240899763,
-17.4379530346
],
[
13.8565102797,
-13.1841111987,
-16.7448915806
],
[
15.3308144309,
-11.9425506283,
-18.0751585445
],
[
15.4639450363,
-10.9797296083,
-18.3844050942
],
[
16.6221985193,
-12.6210360111,
-17.8066262581
],
[
16.4235379742,
-13.7116148185,
-17.7127349348
],
[
17.6944678238,
-12.4770498139,
-18.8838397604
],
[
17.475191486,
-11.6430063706,
-19.5847047769
],
[
18.6037048389,
-12.2196479031,
-18.3746229978
],
[
18.0294272335,
-13.8268448198,
-19.6532929561
],
[
18.9205547683,
-13.6850382934,
-20.5089059867
],
[
17.39138186,
-14.8454550942,
-19.2319374046
],
[
17.0087288076,
-11.9292473776,
-16.4491819291
],
[
16.6212425582,
-10.8085750318,
-16.0865973162
],
[
17.7820990249,
-12.7396683523,
-15.7057190426
],
[
18.0033446261,
-14.1625898464,
-16.0784831423
],
[
17.0645814715,
-14.7226203475,
-16.006091404
],
[
18.4425591234,
-14.3027039002,
-17.0632088901
],
[
18.5762382161,
-12.2607339952,
-14.5996214479
],
[
17.9810619381,
-11.5255257101,
-14.0634045756
],
[
18.8319966143,
-13.606306462,
-13.8419762782
],
[
17.9184974706,
-13.7166492725,
-13.203186347
],
[
19.7093663784,
-13.5676475414,
-13.1723553896
],
[
18.9492678062,
-14.6800210406,
-14.9398377152
],
[
18.615793074,
-15.6304588217,
-14.5359684111
],
[
19.9892578187,
-14.7848449514,
-15.2538177603
],
[
19.8684239994,
-11.5330708567,
-15.0668799009
],
[
20.5115454514,
-11.8828374403,
-16.0699392721
],
[
20.3026909166,
-10.6363498372,
-14.063769833
],
[
19.5479242077,
-10.1957581148,
-13.5557192683
],
[
21.5330391076,
-9.9091616312,
-14.2144876488
],
[
21.8623008344,
-10.0046334873,
-15.2566618187
],
[
21.458943402,
-8.4192668488,
-13.8240988872
],
[
22.4009146627,
-7.9748661831,
-14.1249430388
],
[
20.6767563321,
-8.0491971622,
-14.4943914407
],
[
21.0213265834,
-7.9613898461,
-12.4541870125
],
[
20.1424183474,
-8.5067160368,
-12.0769326154
],
[
21.8346661541,
-8.0279984092,
-11.711527455
],
[
20.6012412081,
-6.3959503683,
-12.6333835869
],
[
19.5450720303,
-6.2308350449,
-13.3314513509
],
[
21.3467407213,
-5.6082072841,
-12.0457271573
],
[
22.6656854176,
-10.6409265201,
-13.3963030322
],
[
23.8345754877,
-10.3747680066,
-13.5217681595
],
[
22.1517353764,
-11.6089982242,
-12.5188883023
],
[
21.1711852884,
-11.8823970588,
-12.5915203406
],
[
23.0657617143,
-12.3417113557,
-11.7228427351
],
[
23.9092641771,
-11.6545224876,
-11.6473863651
],
[
22.6029926229,
-12.6112546891,
-10.2915377756
],
[
21.9279138096,
-11.7523962863,
-10.015068313
],
[
23.8987066959,
-12.6138440913,
-9.6130572688
],
[
23.9215365293,
-13.2564367775,
-8.8915756174
],
[
21.9267374233,
-13.9639862009,
-9.9733226234
],
[
22.6220156634,
-14.7519734556,
-10.2843866279
],
[
21.6859351045,
-14.0035784601,
-8.870262127
],
[
20.958096385,
-13.9536775569,
-10.5039762908
],
[
23.5422246926,
-13.6593211378,
-12.3079409101
],
[
22.837853048,
-14.622959759,
-12.6469318986
],
[
24.9029796961,
-13.7646297825,
-12.3549183022
],
[
25.463560327,
-12.9174009116,
-12.3100339491
],
[
25.5800663921,
-15.0341627661,
-12.6309597833
],
[
26.3137972432,
-14.833447675,
-13.4093437477
],
[
24.8181125947,
-15.6475098386,
-13.0940840169
],
[
26.2087629721,
-15.9131857289,
-11.5396705769
],
[
26.9373562026,
-16.8482393167,
-11.8552270861
],
[
25.9831791238,
-15.4818081075,
-10.2264250977
],
[
25.2604060797,
-14.7901220254,
-10.0879030625
],
[
26.3853889915,
-16.392627053,
-9.1295999101
],
[
27.1338173771,
-17.0482433929,
-9.5249533151
],
[
26.881633998,
-15.5697365073,
-7.9308081361
],
[
25.997039765,
-15.1504581657,
-7.4062499108
],
[
27.7719754862,
-14.5939417838,
-8.481340925
],
[
28.0846269738,
-14.1217688893,
-7.6828746274
],
[
27.5710928698,
-16.44779614,
-6.8852244169
],
[
27.759871041,
-15.9047992426,
-5.9453566757
],
[
26.9936621806,
-17.3291739057,
-6.5914010986
],
[
28.5382030728,
-16.8816480967,
-7.2295329474
],
[
25.2246696309,
-17.3458869243,
-8.7256869317
],
[
24.087647335,
-16.9807823174,
-8.6401137571
],
[
25.6709190223,
-18.6218972877,
-8.5130443568
],
[
26.6818954838,
-18.7546374095,
-8.5088006349
],
[
24.9194385616,
-19.7253933292,
-7.932271673
],
[
23.8804708365,
-19.5045715356,
-8.0918515492
],
[
25.2391970681,
-20.9451255133,
-8.7402857837
],
[
26.2726079924,
-21.2692331627,
-8.4926056134
],
[
24.684718785,
-21.8101132232,
-8.3049737193
],
[
25.0897312194,
-20.9632422651,
-10.2467835001
],
[
25.2105527532,
-19.9003174471,
-11.1104108314
],
[
25.3728124387,
-18.8579509091,
-10.8799061013
],
[
24.8451936675,
-20.3184327628,
-12.3906218941
],
[
24.8687058532,
-19.7364419277,
-13.2110819039
],
[
24.5833027812,
-21.6692996913,
-12.3751645409
],
[
24.6587066653,
-22.119740825,
-11.0314522176
],
[
24.4241736743,
-23.4960320929,
-10.8440741742
],
[
24.4235060548,
-23.9363343195,
-9.840554392
],
[
24.1845829873,
-24.362484526,
-11.8916032817
],
[
24.0261949167,
-25.4210924137,
-11.7065294129
],
[
24.3166236182,
-22.5194072864,
-13.4698163034
],
[
24.3570900153,
-22.1124789117,
-14.4758177886
],
[
24.1178532924,
-23.8467601917,
-13.1930083071
],
[
23.8357545066,
-24.5166265514,
-14.0008730206
],
[
25.0418005326,
-19.8559924123,
-6.4119041161
],
[
25.9847881493,
-19.2901567937,
-5.8236626796
],
[
23.0039923405,
-22.1378911829,
-4.3424413268
],
[
22.3262397102,
-22.4110855044,
-5.3976665099
],
[
23.1419406172,
-22.8448630266,
-3.3317973606
],
[
24.1072531412,
-20.6342469944,
-5.8613911873
],
[
23.4268895046,
-21.1875852043,
-6.3718513419
],
[
23.7797486245,
-20.7544970471,
-4.4778384972
],
[
24.7299051442,
-20.8013435495,
-3.9117651194
],
[
23.0037813712,
-19.5149761058,
-3.9288825286
],
[
22.0974099217,
-19.4201985477,
-4.5183901204
],
[
22.642663694,
-19.717375789,
-2.8980414353
],
[
23.802877139,
-18.2040819657,
-3.9912238218
],
[
24.5345920178,
-17.7758829993,
-2.8920551053
],
[
24.5714298819,
-18.4282138951,
-2.0206413604
],
[
25.3935190303,
-16.6788526754,
-2.9508729641
],
[
26.0065819167,
-16.3675119002,
-2.1330379734
],
[
25.2727836988,
-15.8180910465,
-4.0371761931
],
[
25.9717997205,
-14.6087896171,
-3.8935617311
],
[
25.7980784405,
-14.0111343824,
-4.6478601631
],
[
23.6747602056,
-17.2910078646,
-5.0512797652
],
[
22.9855025205,
-17.5367247781,
-5.8671807976
],
[
24.4933642553,
-16.1684934342,
-5.1274160667
],
[
24.4106128832,
-15.4440760426,
-5.9459804598
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_172708",
"chig_aimd_train_dir61_file6177_ix186_1228186"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885143145946271030245683
|
4885143145946271030245683748742360997786869693275327360583253004323393618944734394500098773816251165311173987174618185283181894971154387727407536844210235
| 2025-04-16T15:45:50
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.149375
|
[
[
-2.663663164585064,
-0.8313014483687036,
-1.4080817009691295
],
[
0.1000803294402597,
-1.2877701414019291,
0.6962752692226388
],
[
1.2039434395056072,
-0.2557727753050525,
0.03708617760038332
],
[
0.2556156567621478,
0.8526349736475508,
-0.4940745999432586
],
[
-1.5758795645679,
2.2971536021522154,
1.5151416965018674
],
[
0.48673323738660595,
-0.5885008441921084,
0.08207483830635055
],
[
-0.7365118069440527,
0.17618104944416774,
-0.9298004969557013
],
[
-0.05699383713610823,
0.051914021035356556,
-0.002182840242964089
],
[
0.241383470567248,
0.07510017366662368,
0.1904890628873631
],
[
0.7649750473401937,
-1.2109794005134924,
-0.3315183540676794
],
[
0.21304378346935057,
1.088608983941471,
0.604324401222208
],
[
-0.18360956190684063,
-0.32318222759327253,
-0.43308926064816605
],
[
2.1390910445647,
-2.5149791717380245,
-0.9908573015139095
],
[
-0.5999007822531568,
0.1782345349213878,
0.3611809036491812
],
[
0.348971884005193,
1.2832168275248086,
-1.0616238088902628
],
[
0.029281655484487128,
0.704666155890281,
0.27876325358055704
],
[
-0.1166692121445719,
-0.13130818134915,
-0.14982247097894277
],
[
-0.7705325348323558,
0.30849388060761457,
-0.5459155774551099
],
[
-0.013788414748198646,
0.8475946848061382,
0.32909671486438125
],
[
0.053605592357313915,
-0.03435503065016683,
0.9704877123735894
],
[
-0.45833593562107916,
0.21532745822436655,
-0.04886873496032036
],
[
0.3128477703999784,
0.6759278818521759,
1.4208081206281236
],
[
-0.5968400428319973,
-0.5464719305692097,
0.36270047996349436
],
[
-0.9262515090773838,
-1.207825432162675,
-1.6373488229886342
],
[
0.06009335278235238,
0.21230761207412455,
0.8097286288822966
],
[
-0.48620389973655115,
-0.6221069984509144,
0.6388787117367858
],
[
0.43678997649381673,
0.21484805890994368,
0.7993288861316528
],
[
-0.2840764454124081,
0.16729889113438015,
-1.0863283350925808
],
[
0.1297360462427308,
-0.851683636380753,
-0.6342633722263612
],
[
-0.11380969820192408,
0.18570963871921162,
0.10057085004815075
],
[
0.10134162072070677,
0.10245657460939199,
-0.15938678608269805
],
[
1.2452498527336182,
0.40471590762347925,
1.4882187783807443
],
[
-1.0711218261731081,
-0.5028926482275727,
-0.2854707541111581
],
[
0.38303642222499534,
-0.22883549501438596,
-0.3219318045404036
],
[
-0.28814785924873015,
0.27208833596358156,
-0.30731200303614103
],
[
0.20074419072698033,
-0.5103386031886873,
-0.036788261903911344
],
[
0.420977295854711,
0.6812828703729603,
0.07377546080876962
],
[
-0.25426213248877116,
0.053034009030456276,
-0.0015804808385128887
],
[
1.5932927400199395,
1.8145234063959077,
-0.08745829265805512
],
[
-0.15218163828220616,
-0.03976060241643201,
0.355133622093135
],
[
-1.6805318721749543,
-0.9377695636017482,
-0.13021828370471603
],
[
-0.047001288287071695,
-0.14316722991520153,
-0.17399085940583847
],
[
1.8465235500938326,
1.3912331400079867,
-1.1088372344216417
],
[
-0.36750514269218343,
0.31397446055945594,
0.7246987755529071
],
[
-1.289689975435552,
-0.6901902155416522,
0.37773937218733394
],
[
-0.18969651766371037,
-0.36190202442679714,
-0.021046913192129885
],
[
0.8406899207748307,
-0.07933159861618483,
0.19485942373168746
],
[
-0.03792286513444476,
0.004818461622542034,
-0.35636135085005954
],
[
1.1829148286917173,
0.4335744831991981,
0.9130204161686275
],
[
-0.029656021569994563,
0.33168991369314715,
-0.06411683104105391
],
[
0.02788500660653906,
-0.3673590638085888,
-0.0002563938425373955
],
[
0.04918567141562337,
-0.5425023526239453,
0.2662377736805213
],
[
0.22472996626340513,
0.5316099504504689,
-1.725688914216502
],
[
0.9230247529900897,
-0.774743823356259,
1.187478545481715
],
[
0.025753609488854034,
-0.7229470235296181,
-1.9659727073671787
],
[
0.695895621407104,
0.8625318010039695,
1.310963771722076
],
[
-0.8824653467312193,
1.184068422748557,
0.4521336008663274
],
[
1.0093130159141461,
0.1790472791568864,
0.6968699631796469
],
[
0.0008757331518678012,
-0.42260959805676873,
0.16119482485797829
],
[
0.04683894515805033,
-0.32690778199208625,
-0.13795716651524423
],
[
0.18508039990764555,
-1.0776116818748707,
-0.556675032959887
],
[
-0.3775549959990486,
-0.05218964788553597,
0.18501059181793864
],
[
-0.26473962089042513,
-0.6536545623764822,
0.3068038113541658
],
[
-0.010498370419289077,
0.3210969973131165,
-0.1409036643744576
],
[
0.24675183892654068,
-0.0006006695773790874,
-0.3408665808338765
],
[
-0.46882079014492994,
0.2929896872884513,
-0.9751049621233129
],
[
-0.7003901042676399,
-0.28019333436737465,
0.555605456778536
],
[
0.4556961971587957,
0.18303626970494066,
-0.03518360919119301
],
[
-0.48669913063536296,
1.1961208054911732,
1.8381551318676308
],
[
0.8432166993314498,
0.1287189308924962,
-1.0737521386112727
],
[
-0.0795259695465569,
-0.11656410000263699,
-0.03188416332841202
],
[
0.48498314797900316,
0.10231496927765978,
-0.06310839884409969
],
[
0.49785416894333073,
0.4296338935434654,
-0.3676633769019151
],
[
-0.14749243074327986,
-0.061544342798191105,
-0.16910713399505561
],
[
-0.10470971274701142,
-1.007284714574692,
-1.0425496885312362
],
[
-0.16576430774067458,
0.5382625873845677,
0.11938936569483455
],
[
-0.3144752507444326,
-0.23317032595197829,
1.2270841191896888
],
[
0.8198755996258827,
-0.16033111641759465,
-0.9124583595480169
],
[
-0.34076899808245453,
0.02068385343751557,
-0.26872449979805113
],
[
-0.5137771917527653,
-0.4416077442260152,
0.3898348904190758
],
[
-2.76253741464712,
2.429354477510142,
1.2559615141599823
],
[
1.1190232698310045,
-0.3176062989448018,
-0.00857666696344643
],
[
1.2887005939299534,
-1.1707229875957263,
-0.6067831023332714
],
[
-0.204951389379564,
0.3448724723737905,
-0.3250805156514412
],
[
-0.056095572956612244,
-0.5283921850051173,
0.4769822222421989
],
[
-0.28116611420635973,
0.24825142575668033,
-0.6639127025165323
],
[
-0.49370229375967317,
0.5167387347873115,
-0.06144567159132815
],
[
0.34133483436458384,
0.5500597300474137,
-0.8543257558393135
],
[
-0.12767518375875955,
-0.5360734939650952,
0.49846581559383196
],
[
-0.19594841795810541,
-0.11378491135039447,
0.6153768199512006
],
[
0.3005557097692597,
0.4795396517040358,
0.16245822502084226
],
[
0.6275268344257335,
-0.19091624355200523,
0.16425446766028096
],
[
0.05012126417446757,
0.23534051290044108,
0.36600709602649273
],
[
0.13735765070063258,
0.05681813865882609,
0.23046328828977938
],
[
-0.5103127550931027,
0.38477600259531547,
0.13113861903941637
],
[
-0.135284121316467,
0.04111413757436307,
-0.6760528202099682
],
[
-0.12194745911449048,
-1.4278609472530668,
-0.20890014245110403
],
[
0.3244422372174378,
0.306496975765355,
0.8019970958671335
],
[
0.14509054700623544,
-0.5413351256627071,
-0.3968358412577022
],
[
0.5287353804479338,
-0.5027213770427967,
0.3567143342284291
],
[
-0.08678110738431412,
0.353544825455053,
-0.6733185847674379
],
[
0.048915549428836684,
-0.09810099226881745,
-0.046592276664878036
],
[
0.062067280330252994,
0.119005274259962,
0.25913991221170773
],
[
-1.0100562922022633,
0.24374259977457094,
-0.16902464267832273
],
[
-1.402806828211078,
0.7613837294297768,
-0.3396165577883821
],
[
0.4929359476584847,
-1.3444942892122886,
1.7034474102933477
],
[
1.8499232154913414,
0.44663265047090833,
0.19714768632638716
],
[
-0.9350443378491305,
0.10405957559097863,
-0.31396618557696593
],
[
-0.7535893952568082,
0.08475720884711836,
-0.635190562109201
],
[
0.6240411620004176,
-0.39870658867207565,
0.7521221546012357
],
[
0.11506398527160847,
0.884045898319336,
-1.9270807332097233
],
[
-0.2220946169976874,
-0.19537110391335105,
0.5241310261740473
],
[
0.19805331118580272,
-0.36036614849225534,
0.007783025120936941
],
[
-0.29949376638168856,
-0.7112064642228711,
0.2086669408728752
],
[
0.6931346861526066,
-0.271187187377167,
1.1493078853027165
],
[
-0.628130396573447,
0.22402255730320686,
-0.37738175470992447
],
[
0.2789033459592263,
0.09016573032762858,
-0.13976357260736305
],
[
0.24801284720857306,
0.09069390605150014,
-0.3378295779047461
],
[
0.48428196226278863,
1.1256771802579693,
1.4746281305438937
],
[
-0.28597443686646906,
-0.5280543502053475,
-0.44366221475540923
],
[
-0.10469324713732807,
-0.560798472245149,
-0.1082185475041113
],
[
-0.1788363120021781,
0.15514816644267204,
-0.39948996365863815
],
[
-0.19142518354709614,
0.7000601852600646,
1.723317471857003
],
[
0.3299587906216034,
-0.11054877549833778,
-0.5682301249017692
],
[
-0.5104415656311263,
-0.34269881053133244,
-1.1199023091662745
],
[
0.045243772892222874,
0.06581117520324717,
-0.1973185874363132
],
[
0.3048079214966049,
0.07900984846669411,
0.08748378972675996
],
[
0.9605537305906932,
-0.11124613801481587,
1.6500313670088023
],
[
-1.3800948639138102,
0.04928744472049311,
0.34200983456402706
],
[
0.1396324001210326,
-0.14847407605183172,
-0.2051865528987252
],
[
-0.002963034218500337,
0.017197688486112583,
1.6307569409161118
],
[
0.5334666595107923,
0.39837017974893363,
-0.8998659586863313
],
[
1.317850584402023,
0.39746721616307124,
0.11621920929047114
],
[
-0.3862331396632572,
0.5594084466185593,
-0.5340387598539844
],
[
-0.00911557213682741,
0.0673585452272456,
-1.9004211206231882
],
[
0.012428337973067324,
-0.047431059475663354,
0.3511474098275938
],
[
-0.9612727479281693,
-0.5230649303289688,
-0.2638372668396097
],
[
0.5759027452661895,
0.2703260776241487,
0.15268738366057785
],
[
-0.2607244502678769,
-0.6518005581279296,
0.13103753146147445
],
[
-0.40860452353190546,
-0.0950826726773314,
-0.414540736373616
],
[
0.133872810943729,
0.08042143911670817,
0.6417333684470281
],
[
-0.291978011494283,
-0.1287999963326014,
-0.07105292898336846
],
[
2.033100954471084,
-1.9281930203825783,
-0.8704106020402964
],
[
-1.8854946495195695,
1.544049644416389,
0.20379372449937494
],
[
0.16571686468914107,
-0.6651200091282456,
0.44654006645109895
],
[
-0.07592573446493976,
0.16947393531524826,
-0.6306190737473547
],
[
-0.5577632897577437,
1.1696588672972732,
0.3945238340075577
],
[
0.6879634425159518,
-0.2797113581346952,
1.0862268121324623
],
[
-0.7443974135480244,
0.27272407285413025,
-0.14886972144121022
],
[
0.2949753429437284,
-0.2505186866036464,
-0.9718304310055758
],
[
0.30917927011424196,
-0.3052357198597098,
0.09015440766990385
],
[
-0.41460952947862423,
0.29904401115120066,
0.15170477234782215
],
[
-0.053949702102700864,
-0.6783880414935302,
-0.21806701077172597
],
[
-0.4640820197874988,
-0.0012178265335503389,
0.037434295582931654
],
[
-0.3547618955120719,
-0.6345449257164166,
-0.18267365349591855
],
[
0.28132749405231583,
-0.16314603361968716,
0.18021594015816791
],
[
-0.8558227820780283,
0.3293632231791039,
0.060535469776783285
],
[
0.7441468429420962,
0.13252676708037045,
-0.53471408659006
],
[
0.09128661629846711,
-0.11453438911338643,
0.2264680962668502
],
[
1.133947792599384,
-0.8973310058293505,
0.5858252275173518
],
[
-0.9577129843409864,
0.598466445605565,
0.018570508353319113
],
[
0.5560065716565054,
-0.5973655790514245,
-0.2832841178798436
],
[
0.015882115932824112,
-0.6463079480223268,
-0.006978215725603051
],
[
0.12998761278538748,
0.4307481970800246,
0.23583622544078553
],
[
-0.050430238578219856,
0.8865474927381894,
-0.17788530943542827
],
[
0.10197926785055436,
0.16899753741670384,
0.046963654940199995
]
] |
[] | null | null | null | null | null | null | 3.887263
| 1.004674
| null |
CO_5656332327557531951264363
|
565633232755753195126436356353074860153153418502757998511336769549830633718919444136626981875755664289431032685906139058939919439622472278490027810855308
|
4229809836738676501443792127005371363987517063958317090419230922578990661194345184625317525842830082225771745512635895432717869730639488768770247935703989
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.5740485635,
-14.2531632235,
-17.9961015988
],
[
11.0832081054,
-15.1268239072,
-18.0685335448
],
[
12.7538776346,
-14.3168591134,
-18.1548046331
],
[
11.3770806737,
-13.9460211379,
-18.9432308466
],
[
10.8688168401,
-13.3898429991,
-17.1175978191
],
[
9.8446342197,
-13.1277852413,
-17.496156784
],
[
10.6527523028,
-13.9190614833,
-15.6147601048
],
[
11.6230631656,
-14.1751026555,
-15.1868566624
],
[
10.2070816228,
-13.0607959315,
-15.0996629216
],
[
9.627640266,
-15.0618881554,
-15.4090179491
],
[
8.3634092563,
-14.8725223115,
-14.8190918864
],
[
8.1608686064,
-13.8519167997,
-14.4537393975
],
[
7.4230340758,
-15.8608450316,
-14.4884853332
],
[
6.4890739094,
-15.6290057156,
-14.0313189611
],
[
7.8363475565,
-17.2302280655,
-14.7639300655
],
[
7.1240051149,
-18.3973162749,
-14.581010799
],
[
6.490539849,
-18.2414669154,
-13.8624313169
],
[
9.9833674768,
-16.4201303084,
-15.6707847032
],
[
10.9052474561,
-16.7899024573,
-16.1443707034
],
[
9.070883226,
-17.4415242087,
-15.424854109
],
[
9.4189249149,
-18.4681067511,
-15.5817456685
],
[
11.6460399603,
-12.0162735508,
-17.3327750692
],
[
12.0652258194,
-11.6828005855,
-18.4269679325
],
[
11.9426645404,
-11.2578576781,
-16.1378389107
],
[
11.7207356481,
-11.9226576004,
-15.4128546279
],
[
13.3948061058,
-11.0423472218,
-16.1251334919
],
[
13.5821758292,
-10.4686318711,
-17.0500327662
],
[
13.860397737,
-10.4476946674,
-14.7379479018
],
[
13.053166385,
-9.9114571208,
-14.1757952685
],
[
14.2435128715,
-11.279032979,
-14.1326573066
],
[
14.9178205074,
-9.4159638815,
-14.9718149451
],
[
14.5590545267,
-8.1761363358,
-15.5556241096
],
[
13.5993246978,
-7.8816324365,
-15.9060608105
],
[
15.4484288907,
-7.1300761266,
-15.4344382821
],
[
15.2259930114,
-6.1199670182,
-15.7295334019
],
[
16.7443365224,
-7.3213047057,
-14.9449117884
],
[
17.5239606858,
-6.2143133269,
-15.0056134397
],
[
18.4020674571,
-6.4098861163,
-14.6317652528
],
[
16.2087240699,
-9.6400187679,
-14.5228301935
],
[
16.5401430864,
-10.6314527845,
-14.2486800445
],
[
17.1834880795,
-8.5659718201,
-14.5033666391
],
[
18.1787984079,
-8.6997837837,
-14.0853982952
],
[
14.0186462417,
-12.4702697248,
-16.3334535029
],
[
13.4909016582,
-13.5301193611,
-16.0302854389
],
[
15.2129266223,
-12.3925829549,
-17.0168435732
],
[
15.7346042889,
-11.5133740296,
-16.9412750027
],
[
16.0033902302,
-13.6163095108,
-17.090563005
],
[
15.4745691027,
-14.3594273618,
-16.4744687546
],
[
16.0786586187,
-14.1291432339,
-18.5723439176
],
[
16.7623683034,
-13.5391135932,
-19.1810051624
],
[
16.520876259,
-15.1232705195,
-18.5671041576
],
[
14.7369839119,
-14.2708956993,
-19.2669672654
],
[
14.6502288431,
-14.3041689815,
-20.4693609487
],
[
13.7924431018,
-14.5781766717,
-18.4598487519
],
[
17.3107116575,
-13.2208565503,
-16.204556739
],
[
17.2664834362,
-12.1012483623,
-15.7406029075
],
[
18.4009211491,
-14.0382370539,
-16.0436790904
],
[
18.4937580935,
-15.396526636,
-16.5800209585
],
[
17.4906425733,
-15.8002170258,
-16.7025247955
],
[
18.9745676772,
-15.3222706602,
-17.5592585196
],
[
19.346081703,
-13.7436706142,
-14.9240133223
],
[
18.8185020097,
-13.7974196488,
-13.9767039479
],
[
20.3363955184,
-14.9285822702,
-15.0383680768
],
[
20.7940396514,
-15.1987346687,
-14.0762246569
],
[
21.1128267824,
-14.6518831184,
-15.7393272884
],
[
19.4380620162,
-16.077714008,
-15.5281359867
],
[
18.8711864058,
-16.3938190476,
-14.6752915317
],
[
19.8946845008,
-16.9810026186,
-15.9348584965
],
[
20.1811049239,
-12.4784398678,
-14.9482734671
],
[
20.8865914144,
-12.1387611613,
-15.8634460579
],
[
20.1619725701,
-11.8241033599,
-13.707868497
],
[
19.4378665182,
-12.1188420046,
-13.0530780444
],
[
21.2863478781,
-11.0246587947,
-13.1606629714
],
[
21.6128104711,
-10.354602001,
-13.9621822491
],
[
20.9732139129,
-10.1194907744,
-11.9259980832
],
[
20.2496992328,
-9.3900620863,
-12.2600773221
],
[
20.4397848728,
-10.799514642,
-11.2921014246
],
[
22.1731663478,
-9.4262198191,
-11.2786685372
],
[
22.7542229555,
-10.0530900364,
-10.5762894321
],
[
22.9259028102,
-9.1053500349,
-12.0517184871
],
[
21.7928831773,
-8.1222230481,
-10.5882686261
],
[
22.7036668453,
-7.4473856048,
-10.0842860826
],
[
20.549857724,
-7.7789852868,
-10.5703908158
],
[
22.4766088455,
-11.9625698523,
-12.8742162738
],
[
22.4639207593,
-12.9269180121,
-12.1246890403
],
[
23.553465448,
-11.6072285673,
-13.6097334522
],
[
23.5187447616,
-10.7555339427,
-14.1291855799
],
[
24.8472802143,
-12.2108956069,
-13.664588668
],
[
24.7688962533,
-13.2627087528,
-13.9022959965
],
[
25.5765716488,
-11.6612906895,
-14.9587757988
],
[
24.7822809802,
-11.208325952,
-15.5710461703
],
[
25.9319359223,
-12.8729270327,
-15.6398577445
],
[
25.9747166283,
-12.7291504634,
-16.600498401
],
[
26.7941937828,
-10.7379980676,
-14.6596105322
],
[
27.50776501,
-11.308281553,
-14.0304714057
],
[
27.3780934222,
-10.549128908,
-15.5537707727
],
[
26.5760513488,
-9.7226309054,
-14.2090773567
],
[
25.5032835419,
-11.892942398,
-12.3457283857
],
[
25.6221611225,
-10.7505633126,
-11.9105263745
],
[
25.8731788555,
-13.0036306561,
-11.655527743
],
[
25.5981015321,
-13.9390644062,
-11.9362355969
],
[
26.3784462096,
-12.9775721725,
-10.3006638218
],
[
26.222464175,
-11.9584340525,
-9.9459185852
],
[
27.4670571904,
-13.2513508377,
-10.21645984
],
[
25.6107958079,
-13.9889124932,
-9.4315285827
],
[
26.2690294898,
-14.5933634417,
-8.6285765451
],
[
24.2124933502,
-14.0694400799,
-9.5746762144
],
[
23.9006870355,
-13.6863591693,
-10.4521745612
],
[
23.3776903483,
-14.9500371566,
-8.7360541609
],
[
23.7524568118,
-14.8185184147,
-7.7406755914
],
[
21.9056393465,
-14.4158695849,
-8.5958093888
],
[
21.6047172296,
-14.1921628116,
-9.6493577487
],
[
21.8898638456,
-13.1806381643,
-7.8502987691
],
[
22.3765302235,
-12.4874819912,
-8.3512913255
],
[
20.9384810804,
-15.3665640639,
-7.9073964755
],
[
21.4785102623,
-15.7757111649,
-7.0189922773
],
[
20.0442736944,
-14.8286943442,
-7.564874713
],
[
20.6323038233,
-16.2398716086,
-8.4800697206
],
[
23.4475609025,
-16.4212363469,
-9.2722287833
],
[
22.9044743945,
-16.7588889432,
-10.2994452573
],
[
24.2590148826,
-17.1696137391,
-8.4500840164
],
[
24.6845703594,
-16.6780289113,
-7.6666646442
],
[
24.149839871,
-18.5980865841,
-8.1888593183
],
[
24.1629011249,
-19.1983465224,
-9.0865655776
],
[
25.2935567284,
-18.9714543605,
-7.1746689668
],
[
25.0634689112,
-18.5297197179,
-6.1933268712
],
[
25.2466881828,
-20.0577723171,
-7.0307207038
],
[
26.6455556874,
-18.5312371037,
-7.6555972166
],
[
27.1772598005,
-18.4738424953,
-8.9130548522
],
[
26.6478267881,
-18.6553993144,
-9.8351099551
],
[
28.4358764173,
-17.9510492844,
-8.8868114537
],
[
28.9135396569,
-17.6014652518,
-9.6738976111
],
[
28.7290516887,
-17.5893015965,
-7.5768041576
],
[
27.6923556257,
-18.0349536735,
-6.7253383617
],
[
27.8023675319,
-17.7642532147,
-5.3134011634
],
[
26.9789606752,
-18.0629438506,
-4.6807606453
],
[
28.8960256876,
-17.039434273,
-4.8516766929
],
[
28.8585079903,
-16.8244779402,
-3.7925228586
],
[
29.8496040305,
-16.8555924004,
-7.0919364526
],
[
30.7129998742,
-16.5345675114,
-7.6735357191
],
[
29.9021469459,
-16.5945727692,
-5.7390652635
],
[
30.7605948776,
-16.0381372701,
-5.3463701548
],
[
22.7471610055,
-18.9207302659,
-7.5469548273
],
[
21.8341398598,
-18.150559238,
-7.6104829457
],
[
22.0199305496,
-22.5176677456,
-6.6647540727
],
[
21.8475000817,
-22.6874911945,
-5.4379538968
],
[
22.6276625627,
-23.2613154222,
-7.5007828131
],
[
22.6866708437,
-20.2180802903,
-7.1650431257
],
[
23.5648691846,
-20.7520952113,
-7.1867820162
],
[
21.4971578306,
-21.0906610818,
-7.2086068972
],
[
20.6737424104,
-20.6472014349,
-6.6293927352
],
[
21.1844556307,
-21.0304086525,
-8.7371051912
],
[
21.0401028347,
-19.9458635727,
-8.9491646806
],
[
22.1099622665,
-21.3824773881,
-9.2283935161
],
[
19.9876596694,
-21.8438359073,
-9.1637027893
],
[
20.157428734,
-23.2320287082,
-9.3995036413
],
[
21.1827740172,
-23.656520372,
-9.3076625151
],
[
19.0631331967,
-24.0516900883,
-9.6758332241
],
[
19.1924184282,
-25.0995998166,
-9.9260339706
],
[
17.7708641522,
-23.5374808807,
-9.784088468
],
[
16.7902774375,
-24.4756170512,
-10.0210639011
],
[
15.9428001686,
-24.004680436,
-9.8412755693
],
[
18.6794060414,
-21.3494239249,
-9.2961129354
],
[
18.4628721718,
-20.2975729742,
-9.2156222611
],
[
17.579697901,
-22.1976197765,
-9.5612990103
],
[
16.5698560673,
-21.7933897424,
-9.6498600895
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_136591",
"chig_aimd_test_132968"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885426602275881459547877
|
4885426602275881459547877392285628065241578444257570734454279976187107512358536021850073719960488421532019484436896578581509664196435749343312633646969540
| 2025-04-16T16:09:58
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,760.770699
|
[
[
0.5674039028667727,
0.5310940443405557,
-0.9283448592351295
],
[
0.27731759699637903,
-0.9344751491242431,
0.9614782809690887
],
[
-0.4419545669465887,
0.48568745212005604,
-0.2809300608748756
],
[
-0.7006081382192988,
0.6234711841453354,
0.5157712693320169
],
[
0.4242498704737929,
0.6928079427137804,
0.4689681398002518
],
[
0.463565844284864,
-0.7905159508667725,
-0.6387999647067698
],
[
-1.1692345030110844,
-0.18455722835766386,
0.5124683676232108
],
[
0.38292167997354637,
-0.2667496525053029,
-0.9877197008117857
],
[
0.1342754006788209,
-0.2950740522465318,
0.0774943293700372
],
[
-0.1498347596408714,
0.847946666805502,
-0.7014098863337049
],
[
1.1031875792438768,
-0.12943280527801385,
-1.6824090278707364
],
[
-0.5402015945607832,
0.06926662666324446,
0.3044808324731762
],
[
0.09896600141345305,
1.2437104638091407,
-0.9226540767685272
],
[
-0.09338425497065031,
-0.9283536104168749,
-0.2951429324279753
],
[
0.6013276303273146,
-0.23352569849004073,
3.026966395796968
],
[
-0.13880033580145668,
0.2193995278550918,
-1.3818191732542935
],
[
-0.13818420471453854,
0.12745229257469534,
0.5717071522697451
],
[
-0.3529180492739221,
-0.9676992664078214,
2.040367121083597
],
[
0.15058305370857128,
0.12976266442053982,
-0.18943302437055923
],
[
-0.39058097492223054,
0.7845882415831946,
-0.3873046968335107
],
[
0.04519423456396552,
0.06438249580280982,
-0.0016881236393480805
],
[
-0.38368280148861816,
0.12388810985842189,
0.19698142203663965
],
[
1.3219697242882933,
-2.213838305602558,
-0.4607770853881567
],
[
-0.21093396498078287,
1.3051726635963403,
-1.6428734146362312
],
[
0.6255263621707662,
-1.041210118256613,
-0.09494785386527367
],
[
-0.5437550070104682,
0.28100908546102893,
0.33259129085520434
],
[
-0.08588586094752824,
-1.0399962074415114,
0.11113331416608163
],
[
-1.1958615490108258,
-0.633454998139458,
0.2942715911938118
],
[
0.2391017768011346,
1.253244130728817,
0.20428516485211362
],
[
0.006747259086721234,
-0.06825453997714716,
-0.06062376256101655
],
[
-0.2964837136092768,
0.11468899876649967,
0.8771953067153259
],
[
0.9840600142939825,
1.6358665779748078,
0.48210192207144653
],
[
0.07698704110607793,
-0.7975104009052777,
-0.10494803822922864
],
[
-1.0756424727813068,
0.13404892847635588,
0.34160376721380126
],
[
0.035699855443431495,
-0.3136188240709491,
-0.642065412663852
],
[
-0.4526909308691855,
2.1990219970741207,
1.5993783352075082
],
[
-0.1647681125040155,
-0.9389480805670478,
-0.8913593202248187
],
[
-0.4277860036933525,
-0.296147446185342,
-0.3989756167611442
],
[
0.2969234251171831,
-1.5071949976151324,
-1.027192817656009
],
[
-0.39512817984318865,
0.13256854200019505,
-0.23475637696121038
],
[
2.3187626182243117,
-0.5733520723915023,
0.5999927077574243
],
[
-0.267074014947852,
0.5517646131794143,
0.24636448484648377
],
[
-1.0420744661645682,
1.7312027410397879,
-0.577937370531756
],
[
-0.3908212977201819,
0.798471071677482,
0.2924425806033226
],
[
3.0796396362715135,
-2.015538029319475,
-0.04891950324322602
],
[
-0.1097611745835257,
0.7530516329616402,
0.6014054494490672
],
[
0.7399976834547639,
-1.124827733305001,
-1.3749971209519456
],
[
-0.37463254212052643,
-0.1624053369709653,
0.179646726943033
],
[
0.6600244920577579,
1.0501409060343647,
-0.08943332770936692
],
[
0.19571402724230733,
0.2614220223120273,
-0.0880231003497927
],
[
-1.067334907377671,
-0.07725784337751523,
-0.16386944287486777
],
[
-2.074040735089496,
-0.0818806959516211,
1.3109182443521183
],
[
0.592192512251906,
0.4350563554170359,
-0.7362098557990334
],
[
0.8096897519750835,
-0.33407126916057484,
-0.1354835971028572
],
[
-1.6050571609910913,
-0.6822547767264541,
0.9154295027595526
],
[
-0.10278455888742088,
-0.16997320710488475,
0.46723622759851335
],
[
0.5835717873333475,
0.08190040515851854,
-0.8634956473449228
],
[
-0.9302896733211227,
-1.0728840137629374,
-0.61082187066978
],
[
0.22424421853262272,
0.5288971657435416,
0.4152752233840471
],
[
0.08705152053293128,
-0.22390844363477505,
-0.018216384817875204
],
[
0.36057104750788027,
1.0671172598276937,
-0.1678509584551811
],
[
-0.5324379521101114,
-0.0854861392925233,
0.7323825716335675
],
[
0.8299527269049602,
0.3872050569013053,
0.010018367012096444
],
[
-0.02041582672745276,
-0.19003854029578926,
-0.2759350191261442
],
[
-0.1836962900363775,
0.15039624482237537,
-0.45711213074601925
],
[
0.4717142230802571,
-1.1278202945984763,
0.3170632957366855
],
[
0.022424960366591695,
0.2850334644166079,
-0.16834828190957826
],
[
-0.28318839638722565,
0.547358858485288,
0.052060997894689966
],
[
-0.9269395408095942,
0.07269311976623462,
0.7190109591273813
],
[
0.5315726028231504,
0.09833003322612315,
-0.44678415258373755
],
[
1.9463188321020712,
-1.9584952416210477,
1.1157996757067665
],
[
0.06455865687365436,
0.6927587363644326,
-0.26541777488950863
],
[
-1.6721618675249472,
0.8249531163645154,
-0.018104720174185608
],
[
-0.060242101102915974,
-0.04706310711384186,
0.5852794405844453
],
[
-0.21233757181013738,
-0.2568774868280382,
-1.1635982004604417
],
[
0.4014950972240315,
0.22176209658160825,
0.4165938218434615
],
[
-0.04296819896682635,
0.8558676699804141,
0.535267987958279
],
[
-0.011066263882201815,
1.4818414444813315,
1.1982910876794868
],
[
-0.09248365605423343,
0.34374647882579523,
0.06740138139112517
],
[
0.3685668438984189,
-0.43305462327489563,
-0.022428206684944402
],
[
3.0766194690269164,
1.0559439354683176,
-3.024564522944478
],
[
-0.6424655043937068,
0.3257204104417744,
0.768366435034074
],
[
-2.6018227428589573,
-3.6025448656970434,
1.4286605266200068
],
[
-0.6654532588094703,
-0.685097972000903,
0.425993393773948
],
[
1.029029994383444,
0.5411923420779602,
-2.070693405350728
],
[
-0.2704765892425267,
0.980677527444471,
1.0963230935061623
],
[
0.14248746228092682,
-0.4077711095275828,
-0.4113103557297035
],
[
-0.7300883579087443,
0.3732442416958106,
-2.0607681475381914
],
[
-0.813545991776418,
-0.3543192642224451,
0.08779190425071386
],
[
-0.30928372646177366,
0.9311790094448642,
0.4850805484141387
],
[
0.7158013924726387,
-0.6172936471266677,
0.639012006711226
],
[
2.166760376446749,
0.6605342239041821,
0.5499625853993068
],
[
-0.344883577340427,
-0.8662198445071487,
0.30067423168222746
],
[
-1.9099494758803122,
-1.4507762078153228,
-1.9796916187931937
],
[
-0.24137674391262276,
1.0940359955587846,
-1.300110556665613
],
[
1.5510547504336611,
-0.08180170946140816,
0.7668428287134905
],
[
-0.8407688746113805,
-0.4243076538520157,
1.694881894555894
],
[
3.51070054659973,
1.69583405360655,
1.450854035100491
],
[
-1.8801548612790184,
-1.4389028868773015,
-0.5143730122611547
],
[
-1.3545878031880298,
-0.8826872229305849,
0.06870332376115403
],
[
0.7057642768155715,
-0.11515984554229511,
-0.7104406188111856
],
[
0.5834360106805018,
0.08526193651965273,
0.015974827846147736
],
[
-0.22938216903847686,
0.12880234467521529,
-0.09082647176079506
],
[
0.43426188090611406,
0.40835750129071485,
0.017552965784323925
],
[
-0.6152558571769066,
0.08898299559749526,
-1.1675005281862854
],
[
0.6275420183791351,
1.2740252975250328,
0.8995429051114502
],
[
-0.291144537624911,
-2.1407224134162175,
0.09362607167369445
],
[
0.8032736309660314,
0.5451479224862537,
0.6266240395504645
],
[
-1.3756352306753556,
-0.3933239996424467,
-0.05157355489455827
],
[
-0.43930271125410864,
-0.04120355690997775,
-0.47967096296843503
],
[
-0.2535638039680892,
0.3315413259197611,
0.5096854455688058
],
[
0.47032928870399254,
0.7933583325207795,
-0.21207631801405605
],
[
1.533150447559822,
-0.9270343507207801,
1.3203226463036244
],
[
-0.48685472806178887,
0.5243615338250597,
-0.41818485797861327
],
[
0.2621222855622556,
-0.49595440602803953,
-1.1966048552314674
],
[
-0.021712242464980075,
-0.6901354036467833,
0.39746499299283305
],
[
-0.6355923953677615,
0.6577946767991,
-0.010112170101999643
],
[
0.17042644539278382,
0.03620349193938629,
-0.1220681089578453
],
[
0.37390569606729096,
-1.774798140685367,
-3.0640761030828467
],
[
0.12965582707673096,
1.4645610252182892,
1.2904997699568055
],
[
-0.07897046814883965,
-0.30400451892992847,
1.0664694329183342
],
[
-0.26970869209233483,
0.6421405351372493,
-0.6688192365110808
],
[
2.314794433502012,
2.166068888868513,
0.1595455481933186
],
[
0.14603377255885946,
0.42133933790348804,
-0.040800401178056535
],
[
-1.115453024417925,
-0.13361424019030962,
-1.07288348314091
],
[
0.4990687763699143,
1.2812460809879342,
0.40148165479933545
],
[
-0.11207395735817194,
-0.6659843434305078,
0.4566471942832683
],
[
-0.18055609881030413,
-0.8463878407879873,
-0.44035864092536836
],
[
-0.5477739436888422,
0.16103743420121336,
1.214041884184496
],
[
0.2936104252630234,
0.23242344959749026,
-0.3335848384240032
],
[
-0.3542144486846178,
-1.4411711627089663,
0.24916355413735572
],
[
0.615604775174204,
1.0881242756856346,
-1.5991634332863807
],
[
0.4031503930472798,
1.033511848439726,
1.485718936375151
],
[
-1.1749503471642153,
-1.003065189164239,
-1.0547551734161797
],
[
0.7493262554368356,
0.947132495400953,
0.9748289434291747
],
[
-0.1409715812728358,
-0.2790603855891115,
-0.05847523587582919
],
[
0.4697870093187445,
0.15774937630348357,
-0.7707285874263842
],
[
0.002544724465702149,
0.07425985613366659,
0.0977887007971088
],
[
-0.5791546827701105,
-0.537754480057889,
-0.28315430868395297
],
[
0.17058981983333552,
0.056901718430999934,
0.14119163158819903
],
[
-0.48244867132127783,
-0.06396367447595437,
-0.45971122083985944
],
[
0.09213478703743083,
-0.13951029718966404,
0.07342171006931425
],
[
-0.3489716010067784,
-1.020008709699191,
0.2915213989945169
],
[
0.15714690533234965,
-1.7784467576113354,
0.03613627981590611
],
[
-0.8000156606978287,
-1.702274308393867,
-0.08530367878581412
],
[
1.6169663465358928,
-1.1002214783021715,
-0.9541227820973964
],
[
-0.5849099072410957,
2.228832201078468,
1.522286108488753
],
[
-1.5735592551238793,
0.944839778302361,
0.6190404657256704
],
[
0.39247427241220234,
-0.14996875122679396,
0.02111417157496631
],
[
-0.7338423645327851,
0.4694089288790448,
-0.7509352021062686
],
[
-0.009611562233309359,
0.15720450367314742,
-0.03704680000366745
],
[
1.1400697802946214,
0.2391728257300442,
-0.9993819076536142
],
[
0.5091629651880291,
0.17897875544459985,
-0.13659287469641773
],
[
-0.16778647563371918,
-0.4836751238641978,
0.6874549351818986
],
[
-1.906192405254205,
1.2038980971730746,
0.11869239230117663
],
[
1.6337921342880717,
0.8225188973374582,
0.6568421748849802
],
[
-0.3459438417854805,
-0.6027925416882435,
0.0964737731536691
],
[
-0.711455312348064,
0.23190655843540303,
-0.17526959862700436
],
[
0.5391702422133806,
0.030430079377982318,
0.21612557361873844
],
[
-0.3959933767463878,
-2.034448748026564,
0.16967659211266473
],
[
-0.579067075712805,
2.3961623825856373,
-1.0748339735220278
],
[
-0.13767512866251747,
-0.936637477424422,
-0.38174457527918154
],
[
1.6665419489498294,
-2.631690507108162,
-0.374825971536942
],
[
0.15386241484732768,
0.36004366363534196,
0.2624647027594318
],
[
-0.37527644514802105,
1.0377552627259696,
0.49248780878432663
],
[
-0.6385955663806477,
0.3622795742444694,
-0.28819208863557416
]
] |
[] | null | null | null | null | null | null | 4.667856
| 1.309405
| null |
CO_5919253719470565358886838
|
5919253719470565358886838200012600832204502758155457018884502932783113134188795746362278660707370346139923859643279307117325493273095096591405248641392252
|
9458584306911621326919565345617667007022963289874432555297605209936568078262975551480510111739356284909519814885158334360181680518125358233438883953944963
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.1216237281,
-12.8150864519,
-14.8425156137
],
[
10.9809030939,
-11.7897929196,
-15.0263739748
],
[
12.1498958301,
-13.0113006821,
-14.7084192431
],
[
10.7186672871,
-13.1978194075,
-13.9952444875
],
[
10.6234367132,
-13.6299809739,
-16.0890068603
],
[
10.2929884252,
-14.5241109784,
-15.5744260011
],
[
9.4649178444,
-13.1007982073,
-16.9131947816
],
[
8.6383917739,
-12.8685352772,
-16.1766304571
],
[
9.6782045579,
-12.1717873419,
-17.4661849174
],
[
9.1024144878,
-14.272803383,
-17.8878488689
],
[
8.4405133099,
-15.4117055732,
-17.3949035124
],
[
8.3539535908,
-15.5635661452,
-16.330510081
],
[
8.1324784221,
-16.4727779966,
-18.2720326501
],
[
7.5514210865,
-17.2439659234,
-17.8076126341
],
[
8.4640146242,
-16.3912717741,
-19.6818772131
],
[
8.335866467,
-17.3924917965,
-20.5734490422
],
[
8.1180226317,
-18.2615624475,
-20.2195429557
],
[
9.4290199742,
-14.181872783,
-19.2853569233
],
[
9.9455243902,
-13.3062132142,
-19.6429385249
],
[
9.1894923381,
-15.2813553366,
-20.1104333263
],
[
9.4864530043,
-15.2592947658,
-21.155042652
],
[
11.9517476713,
-13.7070665486,
-16.825697125
],
[
12.5945210281,
-14.7091078769,
-16.7496708735
],
[
12.4049061916,
-12.5228595129,
-17.2652301103
],
[
11.8322783047,
-11.6557413001,
-17.2183246882
],
[
13.7288937392,
-12.3057060648,
-17.9395566119
],
[
14.1363118257,
-13.2238305253,
-18.309066043
],
[
13.5182158794,
-11.351612164,
-19.1575116528
],
[
12.9085921455,
-10.5818656322,
-18.7201334214
],
[
14.4696706141,
-10.9463566805,
-19.5070368467
],
[
12.5805956361,
-11.9112561948,
-20.2711233573
],
[
12.8806962643,
-13.1201057851,
-20.9117852769
],
[
13.8700449829,
-13.4734130458,
-20.6622793173
],
[
12.1101350251,
-13.6596326778,
-21.91608556
],
[
12.3731219308,
-14.627515605,
-22.2965316737
],
[
10.9106115781,
-12.9979760412,
-22.2029737076
],
[
9.990354459,
-13.3321365462,
-23.1300784508
],
[
10.4523414573,
-13.9489212127,
-23.7141088626
],
[
11.3357477156,
-11.2605629363,
-20.5120742589
],
[
11.1316573952,
-10.3730120557,
-19.9215133471
],
[
10.4750739022,
-11.8250141139,
-21.4995913379
],
[
9.5128908699,
-11.4843088941,
-21.8368295143
],
[
14.5606669606,
-11.7298262794,
-16.7754923686
],
[
14.1298160889,
-10.7049336169,
-16.2420271816
],
[
15.6180012388,
-12.384304021,
-16.4331344497
],
[
15.817384581,
-13.2383435197,
-16.9848620188
],
[
16.8328694501,
-11.9956255483,
-15.6205547629
],
[
16.5710642783,
-11.3753195225,
-14.7709144111
],
[
17.5049787587,
-13.369804634,
-15.1740407982
],
[
17.5091138921,
-14.0570119151,
-16.0361387351
],
[
18.5884123664,
-13.2117734961,
-14.8964542589
],
[
16.7505506445,
-14.1135060898,
-14.0487373349
],
[
15.5566848872,
-13.7293605999,
-13.7902145472
],
[
17.3419543707,
-15.0543919109,
-13.5144610312
],
[
17.8353633889,
-11.1998280772,
-16.605638417
],
[
18.1372093402,
-11.5955770562,
-17.7239297333
],
[
18.3593111014,
-10.0626238974,
-16.0415633404
],
[
17.6083575547,
-9.0729755777,
-15.1865564631
],
[
16.5442512835,
-9.2623504121,
-15.4292865928
],
[
17.77462775,
-9.2424856557,
-14.1185697259
],
[
19.3819581422,
-9.3989376957,
-16.8686098203
],
[
19.1007105402,
-9.1486185243,
-17.919195363
],
[
19.5808047205,
-8.1440756145,
-15.9963409072
],
[
20.1820719287,
-7.3404284346,
-16.4322852856
],
[
20.1046329364,
-8.4696411744,
-15.0682182587
],
[
18.1662829979,
-7.7096150565,
-15.6044500758
],
[
17.5895204913,
-7.2933330802,
-16.4253017417
],
[
18.2127366329,
-7.0666911021,
-14.7344999675
],
[
20.7067000182,
-10.1518978284,
-17.109735293
],
[
21.3837750231,
-9.8066255509,
-18.0619320481
],
[
20.9665877949,
-11.0442843461,
-16.1534312529
],
[
20.261732667,
-11.3277952711,
-15.4684904202
],
[
22.2149197616,
-11.9481618006,
-15.9897197034
],
[
22.1646478472,
-12.7210562326,
-16.779086352
],
[
23.506609533,
-11.1567325445,
-16.2475164091
],
[
23.2879058086,
-10.7011107577,
-17.2297134102
],
[
23.6400647214,
-10.4183124411,
-15.4853582609
],
[
24.7666883636,
-12.0271040803,
-16.3511182868
],
[
25.6397933734,
-11.4247438453,
-16.6068206545
],
[
24.9010886786,
-12.4108184133,
-15.3353770181
],
[
24.6125276942,
-13.0818814829,
-17.3813359041
],
[
25.1624014842,
-12.8968647868,
-18.5092820127
],
[
24.034470972,
-14.0861722923,
-17.012623949
],
[
22.0404217974,
-12.596071391,
-14.5649475969
],
[
21.2764776509,
-12.2345408647,
-13.6243321811
],
[
22.7258660809,
-13.761528415,
-14.4340728171
],
[
23.3942574313,
-14.0170703674,
-15.1698248878
],
[
22.6379404968,
-14.3662384516,
-13.0852500807
],
[
21.5955062899,
-14.319309367,
-12.8247259046
],
[
23.0852588365,
-15.8133465297,
-13.1747612193
],
[
22.8433318247,
-16.1645634166,
-12.1744748501
],
[
24.41536061,
-15.9057293269,
-13.5777881325
],
[
24.8230688306,
-15.0037902336,
-13.6269055483
],
[
22.4354161567,
-16.7184342057,
-14.1583695331
],
[
22.5960020376,
-17.7494372059,
-13.6863497757
],
[
21.3117444236,
-16.585841261,
-14.3790723563
],
[
22.9709515265,
-16.5944901895,
-15.1754755062
],
[
23.3176084523,
-13.5022856234,
-12.052708226
],
[
24.386539716,
-12.8733381199,
-12.2540705322
],
[
22.8532914435,
-13.5052091159,
-10.7285484861
],
[
21.8655175038,
-13.6951556035,
-10.5004143135
],
[
23.5932967347,
-12.8819509351,
-9.6498678583
],
[
23.0398706991,
-12.0931691776,
-9.1394720287
],
[
24.4393398657,
-12.4297752577,
-10.145706358
],
[
24.1932854322,
-13.7676640905,
-8.5322099021
],
[
24.8765797439,
-13.3024181631,
-7.645866483
],
[
23.9561498059,
-15.0782563615,
-8.5994588638
],
[
23.3858982154,
-15.5466522062,
-9.3347599941
],
[
24.5991452351,
-15.9557181889,
-7.6012795
],
[
25.5532669608,
-15.5483147335,
-7.2247174744
],
[
23.7225714699,
-16.2487605684,
-6.3417495685
],
[
23.5253640742,
-15.3842046638,
-5.7092526145
],
[
24.6357833485,
-17.0887874815,
-5.6925200794
],
[
24.3128217873,
-17.7650496966,
-5.06922942
],
[
22.3622335007,
-16.8801555875,
-6.548034387
],
[
21.8434055413,
-16.2626045783,
-7.3166590527
],
[
22.5319234798,
-17.9240978089,
-6.9055938239
],
[
21.7688373847,
-16.8941231903,
-5.6234391131
],
[
24.7519380481,
-17.352641162,
-8.2174249538
],
[
24.0032934716,
-17.7804940956,
-9.1292603337
],
[
25.8494796964,
-18.1261467198,
-7.9326689748
],
[
26.2100085864,
-18.1372114537,
-6.9657799846
],
[
26.1242562557,
-19.4287503412,
-8.5793732132
],
[
26.0228993399,
-19.3400952084,
-9.6647657139
],
[
27.7030144745,
-19.6956546033,
-8.2437114326
],
[
27.7983026839,
-20.7720250958,
-8.5793338668
],
[
28.251436896,
-18.978554602,
-8.8993307489
],
[
28.0413277556,
-19.4798695157,
-6.7746912316
],
[
27.3563918977,
-20.1374507361,
-5.7918400156
],
[
26.5031158796,
-20.8256058096,
-5.8120864625
],
[
27.803216427,
-19.7262874081,
-4.5210564228
],
[
27.5447766384,
-20.2524734848,
-3.6343262788
],
[
28.9085433436,
-18.931163241,
-4.7246031741
],
[
29.070983715,
-18.6935861639,
-6.0987138215
],
[
30.0496132252,
-17.8216484794,
-6.5495142827
],
[
30.1995266448,
-17.5409323521,
-7.5875393918
],
[
30.8164062644,
-17.18195797,
-5.5706953359
],
[
31.5799684088,
-16.4912123348,
-5.9212149641
],
[
29.6887528062,
-18.2550200986,
-3.7522988171
],
[
29.4462983953,
-18.4165968044,
-2.7068062574
],
[
30.6695229321,
-17.3840381859,
-4.1861102582
],
[
31.2491665484,
-16.7847114085,
-3.4922695137
],
[
25.3405745014,
-20.6440537269,
-8.2892516154
],
[
25.8931451578,
-21.6825470504,
-8.6067541072
],
[
22.0291955485,
-21.4821207795,
-8.8514719927
],
[
22.1577546411,
-22.2998702378,
-9.7619336221
],
[
21.03740397,
-20.7697782488,
-8.7021285583
],
[
24.1275760067,
-20.5468431646,
-7.7379382774
],
[
23.6618976234,
-19.6426037092,
-7.8785172322
],
[
23.1134541489,
-21.6088316312,
-7.6411229025
],
[
23.620884618,
-22.5718294803,
-7.7594584496
],
[
22.3441011065,
-21.5558010382,
-6.2715600609
],
[
21.6048994631,
-20.7400828362,
-6.243340566
],
[
21.743035043,
-22.4534819945,
-6.3696056341
],
[
23.3921416896,
-21.5609242056,
-5.1594496365
],
[
24.0962644767,
-22.7372022311,
-4.975139119
],
[
24.0131480429,
-23.4957306523,
-5.7340430445
],
[
25.1075247592,
-22.8230808171,
-3.9941875765
],
[
25.5301967418,
-23.8076893691,
-3.8446771083
],
[
25.41262302,
-21.692227938,
-3.2120987206
],
[
26.300422946,
-21.7421028002,
-2.1032937658
],
[
26.5438329545,
-22.6156913376,
-1.8156793583
],
[
23.6270629497,
-20.3959605129,
-4.3503748706
],
[
22.996618183,
-19.5370714201,
-4.529382331
],
[
24.7166069203,
-20.5096462463,
-3.4403522054
],
[
25.0951089593,
-19.7336320595,
-2.7668610255
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_131384",
"chig_aimd_test_74615"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885654865763783898949010
|
4885654865763783898949010636569626905501702598812571306211087605768400472069253979458805772868197766543027344034040274631301474628609327863439180121391472
| 2025-04-16T20:36:09
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,761.044409
|
[
[
1.1166958663786475,
-0.1797032259438354,
0.2637481386658255
],
[
-0.3399719765858008,
0.24887953801686497,
-1.5065464577674594
],
[
-0.584793377201585,
-1.2983367906310306,
0.35619262937215407
],
[
0.6686322044915196,
0.5775047829647109,
0.6009264528631575
],
[
-3.8271305027689757,
0.7217570342439708,
-0.05473113419630121
],
[
-0.04566298334189847,
0.05830703413539676,
-0.34147968057239153
],
[
1.1350825863096194,
-0.21172720953705643,
0.5744728141419949
],
[
-0.32565378608423234,
-0.155568674875461,
-0.10012395745547258
],
[
-0.02538570066525018,
0.7552251968431086,
-0.433386936884441
],
[
-0.09065412572627113,
-1.6547833212827623,
1.5387599196838453
],
[
-0.1512090081058442,
-0.6369863829721564,
0.9451916813887055
],
[
0.5464796667662565,
0.297688016083973,
-0.5613996860502486
],
[
-1.1623132488798462,
1.7780593300605363,
-0.36273337308692055
],
[
-0.774041402243119,
0.3783515685078329,
-0.5567020375393775
],
[
1.6107550374660302,
-0.2205371188958107,
0.5507469862551223
],
[
-0.2398792496380684,
-0.31583836975252144,
-0.061810369471381126
],
[
0.33001964616530827,
-0.05774115159391122,
-0.24390174556573443
],
[
0.48779693318743705,
-1.4392093687180938,
-1.3109470911424428
],
[
-0.1811315216637298,
0.6189255411579351,
0.9498323546995185
],
[
0.09842075326598979,
1.5464761218041223,
-0.5487607945355406
],
[
-0.6828337343389244,
-0.8190770406859187,
0.43131555719977127
],
[
3.0750583980700545,
-1.1206226272080027,
0.33693881862551567
],
[
0.8923419614700991,
-0.6379170804026548,
0.008171952019106017
],
[
-1.8220807974250692,
1.3342116452191235,
-0.46673872182782983
],
[
-0.10799268483669325,
-0.7378675244551429,
-0.3742357021513014
],
[
0.028956585545901435,
0.9509576162612299,
0.4886216640384794
],
[
0.7556502359716707,
0.22876701756145562,
0.014930052122019359
],
[
0.35661739366571726,
-0.006255233689183035,
2.075132562021199
],
[
0.28424943907791944,
0.018892375511769737,
-1.239835399170955
],
[
-0.47797107584690857,
-0.06675123335053797,
-0.4240637772470495
],
[
2.678497565964069,
-2.6276638043002167,
-0.3986384459191934
],
[
-2.2967285276488516,
2.700273341573139,
1.0346832251373328
],
[
0.24415790266921344,
-0.39366245758295637,
0.14678812660222698
],
[
-0.7074053057091273,
-1.693123154648674,
-0.10686053879431782
],
[
0.7043249278306741,
-0.3778578315141138,
-0.3259026750265042
],
[
0.009330291741668486,
2.2213764173647212,
-0.639303078744113
],
[
-0.8143915475011847,
-0.468701626043252,
0.7082261915913244
],
[
0.22424230557218525,
-0.11653531579850042,
0.05302317889881858
],
[
-0.7574757390145014,
-0.0907930180828167,
0.46019582297129025
],
[
-0.3245720845092689,
0.20996641517019166,
0.2582883835877086
],
[
0.8532751432728829,
0.30984896137227186,
-0.4951758882738823
],
[
-0.22249245562477948,
0.13836078211958927,
-0.26181469077577474
],
[
1.5161448306419627,
3.624627656490072,
0.7045361888683515
],
[
0.02835312680145485,
-0.29854990408263155,
-0.17267185821791092
],
[
-0.9807718475507087,
-2.822549584980407,
-1.215437850056655
],
[
0.33129052945932896,
-0.29173864109484243,
-0.03523283730964969
],
[
-0.5877569828591919,
-0.9148568799577489,
0.18798398541109845
],
[
0.8264448635943414,
0.3964693474261716,
-0.18158618310711794
],
[
-0.7019837009942166,
0.6251420584870826,
-0.5175486299906933
],
[
1.1400462397245716,
0.04765131387642178,
0.13302516810565412
],
[
0.6895749633825026,
0.4375219410087634,
0.10418545274158876
],
[
-2.037779789029658,
0.010185414989761433,
-0.07044620215146034
],
[
1.9724576323657934,
-1.015792768028278,
3.329633913207114
],
[
-0.6056603006808566,
0.6878659114661632,
-3.5786290996145826
],
[
-1.4809264316937374,
0.43159319497137794,
1.5712857737540682
],
[
-0.3988361883402939,
0.453183946761175,
-0.46489393679686225
],
[
-0.14954723869386072,
0.07230840519062211,
-1.3380023355126638
],
[
0.6525868991555688,
-1.7301701260840738,
1.610805462885472
],
[
-0.5009111776834662,
0.15212477464883103,
0.5825624272281299
],
[
-0.3683002920454786,
0.7873641621479756,
-0.2165520957678388
],
[
1.0688397351207588,
-0.958447727138446,
2.1435132594262325
],
[
-0.12770946738401165,
0.20330952781759595,
0.04545143930580644
],
[
-0.2388958709642268,
1.4450524968504923,
-1.0216141950803217
],
[
0.21830385323340487,
-0.2867474606417879,
-0.11937799677775356
],
[
0.4437155545142943,
0.3072596646562618,
0.36558713998484005
],
[
2.150206316153132,
-0.45470218427529574,
0.47740972672233467
],
[
-0.9203650876298207,
-0.3875005943226387,
-0.5613062013335619
],
[
-0.47819908005040673,
0.5996303310085992,
-0.5028953965775612
],
[
-0.32040128652777,
-0.8943086317413471,
-1.4478489157523655
],
[
0.286028769840944,
-0.39283631990325657,
0.8293982132805556
],
[
0.5042872916263709,
0.7644225718486025,
0.536257195311007
],
[
-0.9323365682006476,
-0.027496866117426084,
-0.3751122706927202
],
[
0.9371611986444014,
0.36181736708373674,
-0.49492063186728075
],
[
-0.9284451522405995,
0.671110897807895,
-0.6442164183063062
],
[
-0.1124243230012059,
1.7468371843792951,
1.1720147148114417
],
[
0.5009874076602748,
0.20044924107158502,
-0.15913278684213078
],
[
-0.2878941783813794,
-1.104661878532984,
-0.10829818162531162
],
[
0.8531777754914105,
-1.092223243771445,
-1.4426277990874052
],
[
-0.6494285416081855,
0.7928930722425348,
0.5600628614044751
],
[
0.6219294550416598,
-0.3807958285363331,
-0.1496515208885219
],
[
-0.34152038336360674,
-3.6199053082041064,
0.07022324838120829
],
[
0.9476294596650545,
-0.03562220775341096,
-0.8160634422699078
],
[
-1.498513068847128,
3.4722485669485956,
1.1780872131589166
],
[
-0.39421288405718,
1.2463759415214646,
1.041339157370279
],
[
-0.7238760148062129,
0.6354906002937829,
-0.007390245090506814
],
[
1.0413262537310264,
-1.9152135484392507,
0.3889644906988688
],
[
-0.23093260306454164,
0.03555873719550912,
-0.23678559260323526
],
[
-0.5343118016224916,
-0.8991873121611609,
-0.08324161627971917
],
[
-0.2483108445392031,
0.5977416213583111,
-0.34160418082686883
],
[
-0.6414512734503908,
-1.3514746138203084,
-0.8820643243719626
],
[
-0.7370814963584431,
0.06702614454126495,
0.08643072269330995
],
[
0.31823114039638634,
-0.1656805919115706,
1.0631100267664486
],
[
0.25324891925129245,
0.19842339964142713,
0.13125385925922955
],
[
1.713772357107226,
0.9203736837066657,
0.41546684052215355
],
[
0.04490372580676938,
-1.3519369107786152,
-0.7389959969604051
],
[
-0.27389269031719415,
0.18986156288336398,
0.10824986780942536
],
[
-0.604925625911862,
0.8538392271417522,
-0.30838591399128573
],
[
1.6383340030562306,
0.6171875254423113,
0.08224323052648515
],
[
-1.02335046926724,
-0.16633684074490446,
-1.2901555323179041
],
[
-0.41477800877519405,
-1.2259232460870877,
2.1836904681626974
],
[
0.4600154468567505,
0.187640447104818,
-0.9127636059918839
],
[
2.860731502509804,
0.46845725691219875,
-0.8530213453965724
],
[
-0.2794933949326401,
0.35143205997337884,
0.7749408664447387
],
[
-1.497894603023289,
-0.557180590579695,
0.6168240847282926
],
[
-1.7756024194586733,
1.2233958579954216,
-0.9881889829328848
],
[
0.8880735834583169,
-0.24980190332096272,
-0.11009499570385682
],
[
-1.0943577293814437,
0.6490130781663653,
0.847387426563345
],
[
0.9130427213417516,
-0.8110618480194218,
0.11838741252889272
],
[
1.936634895745353,
-0.33908321462230456,
-0.86978383674372
],
[
-0.17809979774348816,
0.1420307926372501,
-0.20909837467715295
],
[
1.5319930166975528,
0.2276164711798505,
-0.22349677346016683
],
[
-0.24016031876545266,
-1.133449973897761,
-0.2103792309441515
],
[
-1.8796292461465716,
1.0180395414227061,
0.46374987488854685
],
[
0.5175368474605447,
-0.8864873610173527,
-0.4160367367430777
],
[
-0.11113277538063834,
1.5078775217628115,
-0.2447853509715791
],
[
-0.3342255386713628,
-0.1134160882242202,
0.10379515983184126
],
[
0.3882293723842819,
-0.23722065368527007,
0.14462319689354414
],
[
-0.4702611241820015,
0.40705369494074334,
0.2769525698585552
],
[
-3.5611409976111252,
-2.069991531186447,
1.3041291151057215
],
[
2.1114067654683084,
1.403368710678818,
-1.070269443111588
],
[
0.29913510942933297,
-0.3809473551394098,
-0.3606402215722928
],
[
0.6958638602773364,
0.09699724130775846,
-0.7392303087631837
],
[
-1.743475005387174,
1.0912325533981786,
0.9012545312249075
],
[
0.16729630333156925,
0.20873102368696259,
0.49615615940744
],
[
0.3262447847350184,
1.5113118299758679,
-1.416796969127291
],
[
0.12032977214786647,
-0.05623585853612227,
0.6291538276863778
],
[
0.09610149962374694,
-0.2300143766122582,
-0.1951151699432375
],
[
-1.1213621918630658,
-2.090935051996239,
-0.6664934657418852
],
[
0.726657478330327,
-0.05910185695205971,
1.3252040777945655
],
[
-0.20227633325935956,
0.6520003223550116,
-0.23808702884148408
],
[
-0.3237426977900778,
0.7851730387591057,
-1.0205091815109513
],
[
0.08279248146883258,
-0.5907094508964988,
-0.14597612523756687
],
[
0.33495213165870824,
1.348770708188641,
0.7553185563874196
],
[
0.024849535678441854,
-1.5461924022877391,
1.3310868638009556
],
[
0.4156323428930923,
1.1227618612048627,
-0.6741681514505047
],
[
-0.5499326828072045,
0.4553524466037043,
-0.5069985688225123
],
[
-0.332552950012296,
-0.42447484605002656,
0.3680410791033491
],
[
0.31306120290626055,
0.6752248294348802,
0.516867011982169
],
[
0.2290385817517016,
-0.3155950373752757,
0.48367549121790915
],
[
0.17624432952236743,
-0.5643124417907918,
0.3288121517950314
],
[
-0.10529906510894298,
-0.08808214633632697,
-1.519931550794282
],
[
0.47774669075775167,
-0.4197328538644902,
0.8295791635553404
],
[
0.240660953845529,
0.46841655412098354,
-0.8782621291044111
],
[
0.16109425701750943,
-1.309544814949865,
0.1695013344598362
],
[
0.7725945782904805,
4.0947991109917075,
-0.42889343091266335
],
[
-0.5635126773864267,
-1.006377217571918,
1.2417152868898937
],
[
-0.409609257701499,
-2.9930499120073857,
-1.8364887528468548
],
[
-0.9794422502490633,
-0.17812370566724917,
1.1354446474063666
],
[
0.25462928755698216,
-0.42511336122308835,
-0.13042504670028357
],
[
-0.49701011800821104,
-0.6439538474791412,
0.24600523740705146
],
[
0.25769463930807274,
0.10739948206363926,
0.0847255402360632
],
[
1.7471602297907607,
-0.06526715701043222,
0.0143714050880777
],
[
-0.03952486201588711,
-0.19045207172920156,
-0.2567367060013025
],
[
0.09684556232092004,
0.34381771279212975,
0.6204872488612297
],
[
-1.5259018975986216,
1.7473435148024665,
-0.6435018636361378
],
[
-1.088471174598089,
0.5464909322800705,
0.15729649720588001
],
[
0.6248018562967288,
-0.6147887220341648,
-0.0821850090449474
],
[
1.0443478903904688,
0.09497012366359601,
0.22417448119251948
],
[
-0.05182626159428936,
-0.4448025078867604,
0.009345108341358755
],
[
0.6722438139324949,
0.43043275725095304,
1.8056345785754055
],
[
-0.08843217727931282,
0.9288719247344513,
-0.6510748413472142
],
[
-0.1089572441159604,
-0.012610866508241576,
-0.136314197449865
],
[
-0.46172598723590547,
-0.061106672144236575,
-0.2991418687376215
],
[
0.019785077683962336,
0.07677117590188523,
0.12157656792297834
],
[
0.26497205510756805,
-2.280942497841218,
-0.044935119582825686
],
[
0.2361569034616669,
0.025342671300529848,
-0.05832090922113058
]
] |
[] | null | null | null | null | null | null | 4.320572
| 1.400095
| null |
CO_4622379250251610219798207
|
462237925025161021979820796554652504680719234618593775116020488131385034621060052580583789723756404639002197340998257315023406615776245385731222793836116
|
3119238572794713119397845598242047059732400494389480185404073166581389001081539275146202391698032812566534973043960092960052868814126767698531457435884542
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.1262229115,
-14.7186048627,
-15.6951661521
],
[
12.7473930332,
-13.8984853605,
-15.8594884275
],
[
11.687992147,
-14.1902095343,
-14.9236260771
],
[
11.4735136653,
-15.0604790939,
-16.431315395
],
[
13.3604905665,
-15.7153606881,
-15.2933116926
],
[
12.9893433788,
-16.2931218185,
-14.4314595776
],
[
13.5969916497,
-16.6488991771,
-16.4816411945
],
[
12.6368926392,
-16.9226598782,
-16.9090143176
],
[
14.2262306884,
-16.2255649257,
-17.2491733635
],
[
14.3757766397,
-17.8533708137,
-16.0136374037
],
[
14.0854423642,
-18.5573406561,
-14.7977242265
],
[
13.2596095094,
-18.2850927789,
-14.1074140079
],
[
14.8119175936,
-19.6926605358,
-14.3499283285
],
[
14.8260801972,
-20.1291128369,
-13.3361372153
],
[
15.7629747216,
-20.2180285638,
-15.1937312264
],
[
16.3618646916,
-21.3015104896,
-14.6279801315
],
[
17.2283429165,
-21.4667950016,
-15.0117374786
],
[
15.4615499083,
-18.3560578371,
-16.7152427444
],
[
15.7358386573,
-18.0438156557,
-17.7463202925
],
[
16.153873273,
-19.5429547958,
-16.3437350511
],
[
17.0914177962,
-19.6635120152,
-16.9167158729
],
[
14.2488685065,
-14.6570746045,
-14.6997932507
],
[
13.8092218112,
-13.5199615321,
-14.4647366564
],
[
15.4594981518,
-15.2054521305,
-14.4043895957
],
[
15.7145893587,
-16.11643243,
-14.7310872166
],
[
16.4794709192,
-14.4480515483,
-13.7531790355
],
[
15.9157504567,
-13.9200972253,
-12.9621045178
],
[
17.5536821566,
-15.3474383112,
-13.197067393
],
[
18.2450212785,
-15.7778938646,
-13.8921767961
],
[
18.2148047502,
-14.7581710189,
-12.5169563491
],
[
17.0079205945,
-16.4899881219,
-12.385642563
],
[
15.7711834174,
-16.6220309715,
-11.8559459654
],
[
15.0811105981,
-15.7650483431,
-11.9944405463
],
[
15.3374479064,
-17.5702303691,
-10.9579871082
],
[
14.3364799046,
-17.4523646029,
-10.4974675498
],
[
16.0942469873,
-18.761303977,
-10.8337761569
],
[
15.5112926123,
-19.8282461061,
-10.2683418844
],
[
16.1661147534,
-20.5234650183,
-10.1269242573
],
[
17.8529721603,
-17.6244505888,
-12.1382429782
],
[
18.8659457387,
-17.6914324261,
-12.5600016062
],
[
17.3898084138,
-18.7234318379,
-11.3651443791
],
[
18.1024285211,
-19.5244238609,
-11.1297810557
],
[
17.0902554509,
-13.4999802149,
-14.7630311925
],
[
17.1574261315,
-13.7650563913,
-15.952601064
],
[
17.6640133162,
-12.3021844791,
-14.2001384683
],
[
17.1818887921,
-11.8744605895,
-13.3938435927
],
[
18.2135317434,
-11.2828531628,
-15.1243332795
],
[
17.3882557585,
-11.1174316309,
-15.8471759878
],
[
18.3890158317,
-10.0848149958,
-14.200279722
],
[
18.9294905794,
-10.3719631729,
-13.3189495649
],
[
18.7769980672,
-9.271699878,
-14.7962708845
],
[
17.0124131295,
-9.6231649715,
-13.6427753564
],
[
16.1808950157,
-9.2186887548,
-14.5760412094
],
[
16.9185314025,
-9.8314370589,
-12.3509551231
],
[
19.5842408719,
-11.7896019081,
-15.7476795799
],
[
20.3499906735,
-12.4365148733,
-15.0085720183
],
[
19.9265134877,
-11.3974541736,
-16.9861696678
],
[
19.0314184873,
-10.8175374851,
-18.1257404977
],
[
18.2384674681,
-11.5322256091,
-18.3402394651
],
[
18.6684897899,
-9.886408645,
-17.7441679091
],
[
21.2517849373,
-11.7797211861,
-17.4969774615
],
[
21.3125707829,
-12.8787007447,
-17.6266167343
],
[
21.3751783459,
-11.0401379597,
-18.7676297699
],
[
22.0288306832,
-11.4926468646,
-19.502591084
],
[
21.7521714049,
-10.0456973825,
-18.5692001424
],
[
19.9320427337,
-10.8317923977,
-19.3285224383
],
[
19.8034433802,
-11.7011318941,
-19.9447730314
],
[
19.9668154696,
-9.9401711607,
-19.9192121128
],
[
22.4184130076,
-11.3213939486,
-16.4345043396
],
[
22.5213230525,
-10.1198216525,
-16.243978063
],
[
23.2220638991,
-12.3503740223,
-15.9667472951
],
[
23.1772100782,
-13.275808784,
-16.3597733529
],
[
24.5635153299,
-12.2447219505,
-15.2960299156
],
[
25.0354423629,
-13.2643276443,
-15.1966524845
],
[
25.5666326926,
-11.4171885265,
-16.186047783
],
[
25.5056677437,
-11.9395030836,
-17.1463755818
],
[
25.2512345526,
-10.3413665165,
-16.3122204193
],
[
26.9853049109,
-11.3207423914,
-15.5874616893
],
[
27.0926577138,
-10.7175481424,
-14.7069625919
],
[
27.2191058398,
-12.3294376853,
-15.2522213638
],
[
28.0652644156,
-10.7048966507,
-16.6926443087
],
[
27.9166486733,
-9.4731586049,
-16.7616892206
],
[
28.7582705548,
-11.6497769406,
-17.276348537
],
[
24.5374014713,
-11.9049796987,
-13.8123544199
],
[
25.203169235,
-12.616018038,
-13.0592959677
],
[
23.7871109907,
-10.7766209698,
-13.3846831821
],
[
23.3098197165,
-10.1985386806,
-14.061562757
],
[
23.5431145117,
-10.5179821277,
-11.9527821565
],
[
24.3702376232,
-10.9861872118,
-11.3766998007
],
[
23.3483795957,
-8.9946517277,
-11.7408144731
],
[
23.0071401892,
-8.8440385811,
-10.7198699229
],
[
22.3034738634,
-8.7113025685,
-12.7291314992
],
[
22.5033598699,
-7.9191459978,
-13.2410070218
],
[
24.6552298403,
-8.3017864048,
-11.8527975171
],
[
24.6103340623,
-7.1689927182,
-11.7227302812
],
[
25.2407652058,
-8.6444191443,
-10.98127128
],
[
25.2994049725,
-8.7013994947,
-12.662360995
],
[
22.2852494288,
-11.2355727693,
-11.3047649092
],
[
22.289120549,
-11.2241902809,
-10.06329623
],
[
21.3457396191,
-11.7859116062,
-12.1255549796
],
[
21.453755236,
-11.9071238066,
-13.1072346911
],
[
20.3121508658,
-12.6409631345,
-11.4367189398
],
[
19.6649628082,
-13.0020637502,
-12.2589780219
],
[
20.001026583,
-11.8708662866,
-10.743949144
],
[
21.0011831913,
-13.8654817221,
-10.6400175118
],
[
22.1889070889,
-14.0879119986,
-10.5994921683
],
[
20.032454353,
-14.6548114461,
-10.0860207578
],
[
19.0855951586,
-14.220109036,
-10.0628346329
],
[
20.3360150411,
-15.6829567347,
-9.0596292102
],
[
21.2738345754,
-15.3974979285,
-8.5456507941
],
[
19.2588933379,
-15.9188937944,
-8.0079912085
],
[
19.628317182,
-16.7334589296,
-7.401892746
],
[
18.0427854333,
-16.0596792417,
-8.6419479541
],
[
17.9454425344,
-16.9228327648,
-9.0352187056
],
[
19.1654485873,
-14.7768095641,
-7.0559534992
],
[
18.6970207202,
-15.0281527236,
-6.1119377249
],
[
20.1227016745,
-14.3044666206,
-6.8507307487
],
[
18.602938997,
-14.0114591228,
-7.5851514231
],
[
20.6355048213,
-16.9891232634,
-9.8597940297
],
[
19.82801162,
-17.9523576778,
-9.6435957083
],
[
21.6190661529,
-16.9563839709,
-10.7635143408
],
[
22.1026894099,
-16.0672234462,
-10.7171132793
],
[
21.8904365452,
-18.0768440641,
-11.7308955283
],
[
20.9472473836,
-18.3053496203,
-12.2682766995
],
[
22.8724128353,
-17.7758340576,
-12.8326697626
],
[
23.8664424919,
-17.4416448212,
-12.5406546115
],
[
23.0046196102,
-18.7253756859,
-13.3450733323
],
[
22.3132076198,
-16.7325839932,
-13.826624534
],
[
22.4443576463,
-15.3903682981,
-13.8983594927
],
[
23.1352988488,
-14.84484086,
-13.2641744599
],
[
21.5513142927,
-14.8486920088,
-14.7663902761
],
[
21.3712053674,
-13.8379254006,
-14.8672032289
],
[
20.8114120855,
-15.8562029494,
-15.3871933232
],
[
21.2773183502,
-17.0573308088,
-14.8282116351
],
[
20.6467959472,
-18.3062197012,
-15.1451658609
],
[
21.0511648433,
-19.2290408749,
-14.6796692245
],
[
19.6271349927,
-18.224756589,
-16.1091798395
],
[
19.1718885178,
-19.1490465303,
-16.5324309779
],
[
19.7207605288,
-15.7497047037,
-16.272414649
],
[
19.353784347,
-14.787187915,
-16.6675605933
],
[
19.1168969143,
-16.9670352346,
-16.5588389361
],
[
18.3248927427,
-16.916978523,
-17.3484951974
],
[
22.2196053709,
-19.3706891138,
-11.0198394598
],
[
21.8942538618,
-20.3651821198,
-11.6526139283
],
[
22.8321414152,
-20.6084255395,
-7.6654767029
],
[
22.179991012,
-21.6416250995,
-7.6916401338
],
[
23.0116743458,
-19.600845977,
-6.8508291839
],
[
23.0210652489,
-19.2320358007,
-9.9584392041
],
[
22.9103109293,
-18.3469078662,
-9.4529539802
],
[
23.5179853586,
-20.3653816935,
-9.1609158299
],
[
23.2531882753,
-21.2558202582,
-9.7476767372
],
[
24.9728540603,
-20.0364854465,
-9.1048467369
],
[
25.3259012546,
-19.6976469624,
-10.0866226645
],
[
25.0362045771,
-19.1387286012,
-8.5032458772
],
[
25.9715404396,
-21.069681713,
-8.5830914569
],
[
26.9999623321,
-20.6739029869,
-7.7367711389
],
[
26.9456039805,
-19.6176155891,
-7.4163463846
],
[
27.8161407625,
-21.6272916064,
-7.1823302071
],
[
28.584335779,
-21.2980422248,
-6.4810538174
],
[
27.6495404932,
-22.9761850144,
-7.527893157
],
[
28.4198043067,
-23.8943311518,
-6.7807415042
],
[
28.0407787509,
-24.7751035078,
-6.8963275504
],
[
25.8076560497,
-22.3774938007,
-8.9451022806
],
[
24.9974910671,
-22.6863382729,
-9.6016822993
],
[
26.6309371319,
-23.3111129516,
-8.383490171
],
[
26.4047596494,
-24.3671138939,
-8.5590533354
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_80610",
"chig_aimd_train_dir8_file835_ix0_165200"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885118227108176521970810
|
4885118227108176521970810026183473584690096890913344925406776803277062426239878144565755542184116140994677095727906408137081885845702692298099893367936014
| 2025-04-16T19:07:41
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.602323
|
[
[
0.27226780593896666,
-1.0470694371636957,
0.5187236802254134
],
[
-0.149599590679433,
0.4724271586729569,
0.7284766302356596
],
[
-2.0843701799454846,
-1.3093007097692562,
3.525519358575682
],
[
-0.4839983651976427,
-0.786055161144412,
-0.3688071694175089
],
[
0.04169444759271873,
2.788286624054854,
0.7961455893489783
],
[
0.6709067090094454,
-0.379458707286452,
-0.78018826658746
],
[
-0.12153373175909879,
0.2921148466700451,
0.7767321538907822
],
[
-0.24772539701116608,
-0.611371241342226,
-0.3106236967437716
],
[
0.13623039726546438,
0.0814250685040291,
-0.24160745292789176
],
[
0.2847718459879538,
-0.33691590663848314,
-0.7174842262185438
],
[
0.7844433327891991,
1.063295270997948,
0.5261009672538953
],
[
-0.07899568766140704,
0.1030882080229282,
0.5034753283576511
],
[
1.7751757013875935,
0.1765008322104489,
1.1944154570444716
],
[
-0.37702369368692285,
-0.2008751101474208,
-0.6676325098706177
],
[
-1.1400511323317788,
-1.4790881202515052,
1.3268086162194623
],
[
0.5517105849724628,
0.21872708008365765,
1.5216520750309694
],
[
-0.8554491316519732,
-0.16907339731866258,
-1.0384152585671589
],
[
-0.09461261503173068,
-0.38585532317400184,
-0.20792597211029307
],
[
-0.4356024226272185,
-0.13327791562246427,
0.3378592192675425
],
[
-0.09669828613634035,
2.163465191887019,
-1.0985893992334792
],
[
-0.05021280055591494,
-1.3147349460095594,
-1.4506070264649935
],
[
-0.3079481589820345,
-1.8011224355253397,
-2.5382660010553044
],
[
0.3072982367959513,
0.8022733404157757,
0.4940163920674139
],
[
0.9955172323226122,
0.6352992226158736,
0.8225558558419565
],
[
-0.4975256730912445,
0.2872317280731706,
-0.5219530023464095
],
[
0.40914973630456686,
0.5054382162462417,
-1.0501088727907368
],
[
0.370437223959081,
0.019281647994541323,
-0.19190193247252027
],
[
0.07291739600984744,
0.7350915712366988,
0.2149834328342763
],
[
0.34101908976798867,
-0.3014503657189689,
0.25661445612844946
],
[
-0.882932283230843,
-0.16368228024065354,
-0.1048548582800654
],
[
-1.8435824754638541,
-0.6930947724915861,
2.032416460219057
],
[
0.7158760414679194,
0.7377503195732589,
-0.3735254904183427
],
[
-0.39755125580766887,
-0.26072273867169593,
0.23091905995771733
],
[
0.32097416511660243,
-0.5937255636445784,
-1.3478969587468144
],
[
0.31587278399242646,
0.3458533067830388,
-0.6643242665667352
],
[
-1.9378693729260117,
-0.8938973316415887,
3.8650052037501568
],
[
1.6740830811758414,
0.9867370051437333,
-1.1673916935267423
],
[
-0.34922176888419343,
-0.16329139684382932,
-0.5538468801396322
],
[
1.2067030985461,
0.619013425771378,
-2.1621633365934256
],
[
0.29732147599308617,
-0.017508083324215332,
0.09367763452907202
],
[
-0.11146052019847022,
-0.2303560944768136,
0.39945487457635975
],
[
-0.5177118411629288,
-0.06652756392083348,
0.3173366068979143
],
[
-1.1242133110931252,
-2.75125517943632,
-0.3000605305720813
],
[
-0.14359134385663874,
0.6172459020287494,
-0.2734907346073966
],
[
1.52273516438662,
1.8509077452068121,
0.9567371922015683
],
[
0.05786510217839083,
0.1562372423032481,
-0.08288207495731782
],
[
-0.5218670742316218,
-0.7017405781446433,
-1.1540676410810495
],
[
0.37428920517850256,
-0.14496793794308685,
0.1531935154406311
],
[
-1.0175056730768781,
-0.25282075625561484,
1.0144000756858575
],
[
0.4844935090200193,
0.7652552076072849,
0.07085104771045367
],
[
0.5807382575432143,
0.03901941596276169,
0.08085921317392958
],
[
1.220767420421754,
-0.13645073057924226,
-0.191637426915809
],
[
0.2706686499262253,
-0.12684313304487665,
0.19008340370792762
],
[
-1.6758130042252615,
-0.217983692228858,
-0.5733099627716296
],
[
1.1280354740757412,
0.19971851195356388,
0.4900464984700715
],
[
-0.7338235533016265,
-0.10948961311441832,
-0.02922079721964363
],
[
0.4861311800285396,
-0.5009478014879164,
1.9708258526223472
],
[
-0.8968715034803888,
-0.08637997345837452,
-1.1519748977372122
],
[
0.722813467325872,
0.35334572518578994,
-0.38593592329940596
],
[
0.7247308659404456,
-0.6069492441717816,
0.004236358373847372
],
[
-1.6477395315591177,
1.694180787752699,
0.8423655326188848
],
[
0.06925241143518532,
-0.11008477510726608,
-0.2004303536485455
],
[
1.6165870796797623,
-0.040084510428834465,
0.14060453505016893
],
[
-1.0449591397547342,
0.024799349719197113,
0.17325188523785193
],
[
-0.19198871230369058,
-0.158737280230821,
-0.3391215908400147
],
[
-0.8329859746628192,
0.22044484236466347,
-0.5885342325627603
],
[
-0.03671984431603027,
0.1748525351556861,
-0.06718355152486151
],
[
0.20192476759420191,
0.06878312115067048,
0.48015581272347857
],
[
-1.8778550773834757,
-0.5744316297092471,
-0.059001787079955105
],
[
1.8943098079546878,
0.3201366802889305,
0.3824295321247711
],
[
0.1615371332096104,
-0.3822874097767044,
-0.139491728139841
],
[
0.603211656898068,
-0.14515579174650609,
0.09946102822686974
],
[
-1.6850976434245968,
-0.18707943540143085,
-1.67488392859337
],
[
0.7220507485024406,
-0.03240132660435953,
-0.10056348936823116
],
[
0.25190593666886163,
0.27072237064451454,
-1.968414891166925
],
[
0.32410075609194083,
-0.4663718388734791,
0.6607918204899819
],
[
-0.8428544912932181,
-0.3164742753536635,
1.1578415882087691
],
[
1.4609119511410353,
0.007544590793175628,
0.8615961238898285
],
[
-0.22322330175176056,
-0.14098068892373813,
-0.38589109254093085
],
[
-0.11319749643914787,
0.03737771494797119,
-0.24230433652397582
],
[
-0.7447055770524731,
1.4043906097907155,
0.28898661212699084
],
[
-0.32949661883567255,
0.40160515095366844,
0.1045678733973594
],
[
0.004992886606958229,
-1.0194521171248943,
0.23874470627258423
],
[
-2.075894508041267,
-0.2655684416127869,
0.474370111500146
],
[
2.9033683946883677,
0.239321990384814,
0.5581079872690687
],
[
1.1634608482683448,
1.0032683929105148,
-0.7031601036348221
],
[
-0.4784520887965227,
-0.06083806855279005,
0.11219330105499761
],
[
-0.1100346571764864,
0.5478354740749205,
0.4204794553839794
],
[
-0.6826262366359341,
-0.22149309842506437,
0.14457556336230848
],
[
-0.09176825783109842,
-0.40734472887768974,
0.9153177891353681
],
[
-0.3646484560125435,
-0.08844807417102825,
-0.35999970364121964
],
[
0.7985259080625983,
-0.04749519671252278,
-1.2167774475426643
],
[
-0.40495866584047985,
0.5452932204030694,
0.02824267578558194
],
[
1.2951251749589205,
0.42218619161136817,
0.4784000143670879
],
[
0.040784194076540416,
-0.7008652150676253,
-1.125043794431173
],
[
-0.6309974725602709,
0.10819861516384846,
0.4678726910330689
],
[
0.19966983350510487,
-0.09512297274003349,
0.3517204462424651
],
[
-3.145121858471389,
-1.4227085747126198,
-2.5545932190716063
],
[
2.4104562134544367,
-0.3893199530345051,
1.354975257950215
],
[
1.0061103799994242,
0.6175140375843562,
1.461005327012178
],
[
-0.6361689638205388,
0.5689322684587718,
-0.04740400047340072
],
[
0.2608802681065296,
0.7221967321461841,
0.3977332129037366
],
[
-0.6807986056627163,
0.2588829061129848,
0.13174875001571612
],
[
-0.14081385319488415,
-0.055670210012556544,
-0.23735168739353182
],
[
0.28752055244557184,
0.7819431615258347,
0.26401781710702
],
[
0.05814939585501901,
-1.8745217642296488,
-0.2962701858631435
],
[
0.7128851591169618,
-1.4540152035840506,
-0.7747105138986264
],
[
-0.38884830080168337,
1.043370808431353,
-0.08451586290105244
],
[
0.39485837622961845,
0.2182564346721188,
0.7310570206650239
],
[
-0.27140488390763917,
0.5010110734027002,
-0.30352052361240606
],
[
-2.074159022984544,
1.594645695575348,
1.8576460000458976
],
[
-0.1973235126971836,
-0.0010781749793346838,
-0.8841936697511413
],
[
0.05546192045823302,
-1.1398079033578,
-1.2037936789214834
],
[
-0.04033118708542256,
-0.04235734688879694,
0.19083636997060788
],
[
0.8526264646471411,
-0.4155614926073007,
0.010113889861596384
],
[
0.3771458483199248,
0.17407422965033995,
-0.27671091642382717
],
[
-0.1911505172588434,
-0.12918407688291952,
0.1571074052843967
],
[
-0.03619115973924005,
0.04508855098292408,
-0.5665928675063163
],
[
-0.13823637438382447,
1.3868284737693015,
-0.35140835613501303
],
[
0.7028403997815603,
-0.2906500713660464,
0.18243914849229914
],
[
-0.24423991506555226,
-1.8345539307818097,
0.7486931281182067
],
[
0.5557087457576072,
-0.40890671957939906,
0.30947134624727307
],
[
-0.9296299087767145,
-0.46332839500927675,
-0.2290185977098053
],
[
0.013002266921400267,
0.30042029502784806,
-0.1344694994953327
],
[
-0.10234292353452261,
-0.5677359715738438,
-0.8354567086487825
],
[
0.01574885361204698,
-0.13304270856508546,
1.1509407317324947
],
[
0.7302906908906671,
0.6055919864962426,
0.22005496034684496
],
[
0.20550361452640392,
1.9448328727340527,
-0.7687411848001243
],
[
-0.8502064173099254,
-1.2526942430400365,
-0.1818748251632328
],
[
0.43145530671497667,
0.20010818444371,
0.24940427150040445
],
[
-0.3487240726338077,
0.28757102956664704,
-0.3808054259921839
],
[
-0.2763711196831251,
-1.1802899313193715,
0.9589900555041889
],
[
0.13505892260686791,
0.8356643913891977,
0.20529180653986745
],
[
0.7428105081012711,
0.43835186651339775,
-0.5010328778863216
],
[
0.07261920275723802,
-0.6150724850887656,
-0.8494544769164982
],
[
0.16386990546843017,
0.274682544334769,
-0.28859495864794216
],
[
-1.012017016785665,
-0.908726064888885,
-0.44002390550246684
],
[
0.5582567791278501,
0.49424652692243776,
0.1555122874413413
],
[
-0.19231908846255102,
-1.5424427930236797,
0.10304925764497293
],
[
0.0843670764845484,
-0.18099344564876496,
0.30505333010260427
],
[
0.360649829912698,
0.7031673010464254,
0.409205935980123
],
[
-0.09019641660764825,
0.5214724955285754,
-0.22741623891692883
],
[
1.5147504212610843,
1.2194259072541684,
-1.0567322003409487
],
[
-0.9279634862177207,
0.12374802020089125,
0.7542044351671467
],
[
0.3168154625961914,
-0.2088225981643504,
-2.4645903189568092
],
[
-0.8339638648000998,
-0.3348121916638007,
0.2548130161142801
],
[
2.8887238553130703,
2.1396580318884584,
-1.2641473739184854
],
[
-1.0872989897223173,
-0.9629251103640042,
2.2078768106620923
],
[
0.8114074081316839,
-0.16429945896593362,
-0.07037623895685309
],
[
0.20065764491372984,
1.0859634685019344,
-0.4597526474539429
],
[
-0.3239749088738554,
0.061734131331156655,
-0.3086584224166268
],
[
1.0389425363152918,
-0.12833025978135573,
2.26343841186961
],
[
-0.007782559806235924,
-0.12280490077267268,
0.30843241552886275
],
[
0.3034263858224548,
-0.15884511079021976,
-1.1389162597085236
],
[
-1.8115626497704176,
-0.2650375257023427,
0.19069425034367984
],
[
1.1188076195967616,
0.02013957401539478,
-0.23821432370530607
],
[
0.25156038744115405,
-0.7307637771635322,
0.6977453262566647
],
[
-0.24759514699082183,
0.929359539166315,
-0.6076406038565029
],
[
-0.6766286838878475,
-0.6457239318131947,
0.23510628545295909
],
[
0.3710770425575333,
1.5320721310812802,
0.5038926965964928
],
[
0.23367257466724586,
0.703303510360309,
-0.5779019576339838
],
[
-0.28453984443184865,
-1.3953433518385023,
-0.21825409177178212
],
[
1.5160210188355518,
1.4591502968943724,
-0.22628584256667475
],
[
-0.21127698899186745,
0.227273316554113,
-0.4569261382014041
],
[
-1.1606455337800166,
-2.4780067431735002,
-0.10820215808630884
],
[
-0.49325091400943955,
-0.11233582885271605,
0.13420753276093753
]
] |
[] | null | null | null | null | null | null | 4.415049
| 1.263715
| null |
CO_4882756149656663402381607
|
4882756149656663402381607272698630432810659329413149319269789688848984760262860210891848692540897687251654187724126053373675976759715766799146098642674033
|
2100267778289264688669041840394766421204616941572448641829998381233824718336870205599679251700832442721797328844984768205751834019658278240112252920522087
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.6562541208,
-17.3905548633,
-12.387154987
],
[
13.1900246544,
-17.1610323746,
-11.5323631428
],
[
14.9239471756,
-18.9964170871,
-10.9448682228
],
[
13.0455681635,
-18.03055341,
-12.8440438164
],
[
13.8920221772,
-16.279490695,
-13.2531113319
],
[
13.3571542294,
-16.3915065425,
-14.1883924734
],
[
13.3874397865,
-14.8849411224,
-12.7322376584
],
[
12.3010867682,
-14.7871436396,
-12.6404755059
],
[
13.7310061578,
-14.8134575868,
-11.6846109207
],
[
13.8982775076,
-13.6676156552,
-13.4959387633
],
[
13.5518701742,
-13.3775928901,
-14.8503371728
],
[
12.9220002639,
-14.0179947095,
-15.4799616361
],
[
14.0972333634,
-12.2253337387,
-15.4616847683
],
[
13.935498395,
-11.9409104483,
-16.4800718126
],
[
15.115315287,
-11.429992695,
-14.8162073421
],
[
15.8040846025,
-10.5062402567,
-15.5380065508
],
[
16.4851808525,
-10.1401857154,
-14.868014397
],
[
14.7894632779,
-12.8059907815,
-12.8320587384
],
[
15.148726015,
-13.0397967032,
-11.8366212144
],
[
15.3582390214,
-11.6892196605,
-13.4041554467
],
[
15.8416709722,
-10.9037492145,
-12.7240537919
],
[
15.4169983471,
-16.0690222833,
-13.2677108597
],
[
16.0733907027,
-16.1011236054,
-12.23934352
],
[
15.9632489229,
-16.150420128,
-14.5245579274
],
[
15.34750827,
-15.9565743172,
-15.2869264032
],
[
17.3660976464,
-15.7665438975,
-14.7625499376
],
[
17.8585210516,
-16.0191017658,
-13.8214337401
],
[
17.9407113376,
-16.5922930351,
-16.0102444949
],
[
18.4047415826,
-17.4884918065,
-15.6227065563
],
[
17.1132874836,
-16.9746046363,
-16.5788779367
],
[
18.8386003216,
-15.938450434,
-17.0969011885
],
[
20.0426185794,
-15.3331983179,
-16.804677801
],
[
20.4562204345,
-15.2036626836,
-15.8070071603
],
[
20.7913741835,
-14.7526378507,
-17.8132507488
],
[
21.7154436766,
-14.3250830635,
-17.4379102729
],
[
20.4202337006,
-14.8953230155,
-19.2122382606
],
[
21.1113035179,
-14.4677401278,
-20.251075892
],
[
21.9119008354,
-14.0349053037,
-19.8825371278
],
[
18.3537962919,
-15.9798814344,
-18.3828810336
],
[
17.36192422,
-16.3759123744,
-18.6133581139
],
[
19.1785755995,
-15.498034858,
-19.4515967367
],
[
18.9545514,
-15.5819843132,
-20.5184511091
],
[
17.5114368664,
-14.1946261247,
-15.0533317685
],
[
16.8417917541,
-13.6946893064,
-15.9418621395
],
[
18.4294709093,
-13.6869176247,
-14.2647449535
],
[
18.8852410859,
-14.3018885933,
-13.5900386032
],
[
18.7866798974,
-12.2275531092,
-14.1546981921
],
[
18.0272354919,
-11.6968908909,
-14.7581613702
],
[
18.6339156429,
-11.8091173529,
-12.7208675494
],
[
17.6401533047,
-12.2551488723,
-12.4623821215
],
[
19.3368809332,
-12.3408205775,
-12.0886055502
],
[
18.699096361,
-10.2516375727,
-12.5125217885
],
[
17.8195775232,
-9.5913450286,
-13.1224962278
],
[
19.7200620612,
-9.8566177432,
-11.847270278
],
[
20.2150234703,
-12.0405016935,
-14.6995274014
],
[
21.1963268978,
-12.4506924226,
-14.056663426
],
[
20.4241915842,
-11.3629243778,
-15.8695227506
],
[
19.4174917901,
-11.0929226614,
-16.8632569258
],
[
18.5689837585,
-11.8190382206,
-16.7664796858
],
[
18.9408618024,
-10.0742084934,
-16.7978284844
],
[
21.8515367804,
-11.1683041843,
-16.2861914325
],
[
22.394627101,
-12.1079124205,
-16.210099994
],
[
21.6078160076,
-10.58905432,
-17.6988056139
],
[
22.5409300019,
-10.7377569678,
-18.3090970465
],
[
21.483903466,
-9.5031033179,
-17.5547187057
],
[
20.3204982735,
-11.2883439132,
-18.1215052635
],
[
20.5038373862,
-12.3689169075,
-18.20108097
],
[
19.873209911,
-10.9566432219,
-19.0792643754
],
[
22.631726142,
-10.1701379898,
-15.3254311703
],
[
23.8270460371,
-10.3238725106,
-15.3572483217
],
[
21.9305518455,
-9.2631101526,
-14.5660749697
],
[
20.9035698332,
-9.2738510509,
-14.5991873982
],
[
22.5395784325,
-8.4383025054,
-13.4426449584
],
[
23.316716779,
-7.8434837141,
-13.894106432
],
[
21.4439367921,
-7.4416041675,
-12.9691884336
],
[
20.7828897244,
-7.2585493149,
-13.8641255294
],
[
20.8414666933,
-7.865881931,
-12.2154235294
],
[
21.9598737161,
-6.0696897126,
-12.6252006057
],
[
22.7280826001,
-6.1383112195,
-11.8149840614
],
[
22.4717571311,
-5.592965391,
-13.4649759979
],
[
20.8773996333,
-5.1904519691,
-12.0138384527
],
[
20.1819831961,
-5.810837959,
-11.174463322
],
[
20.851082782,
-3.9680052215,
-12.361556117
],
[
23.1814029264,
-9.3760565423,
-12.4495209429
],
[
24.3459147974,
-9.2496635686,
-12.2073329651
],
[
22.4346175713,
-10.3549389723,
-11.7923529413
],
[
21.4182170009,
-10.3175354027,
-11.8409572464
],
[
23.174892246,
-10.9965078115,
-10.7177648868
],
[
23.7283434778,
-10.2509393916,
-10.1070880264
],
[
22.1966241716,
-11.901080804,
-9.9278131769
],
[
21.5932098337,
-12.413357568,
-10.6742303175
],
[
21.3057479198,
-11.2315089898,
-8.9702917041
],
[
20.7218886216,
-10.7181183936,
-9.5473443349
],
[
22.8045769983,
-12.9315811789,
-9.0099535234
],
[
23.402287632,
-13.7201012723,
-9.4196753001
],
[
23.5776614205,
-12.4351929266,
-8.3986923177
],
[
21.9900987649,
-13.357603153,
-8.430840917
],
[
24.3288308571,
-11.8228309483,
-11.2887133501
],
[
25.3705463256,
-12.0016783133,
-10.7517543839
],
[
23.8942586015,
-12.5721193523,
-12.4334538415
],
[
23.1654954781,
-12.205379129,
-13.0158572623
],
[
24.7015436636,
-13.5772309637,
-13.0665437056
],
[
25.7266443178,
-13.6483434306,
-12.6439821713
],
[
24.861724287,
-13.3421788935,
-14.120562991
],
[
24.1335303803,
-14.9690525302,
-12.9588891341
],
[
24.8873643775,
-15.8376371561,
-13.346684111
],
[
22.9152115743,
-15.1858595717,
-12.3619143669
],
[
22.2145712181,
-14.4874080397,
-12.2540442553
],
[
22.4602800033,
-16.5647571648,
-12.2278999811
],
[
22.9670186376,
-17.245667071,
-12.9355403342
],
[
22.9880363435,
-17.0557290246,
-10.8374497319
],
[
23.9283581878,
-16.5511806482,
-10.5364679405
],
[
23.163201236,
-18.4385798362,
-10.837671598
],
[
23.0168635991,
-18.7665346562,
-9.944609388
],
[
21.9762889824,
-16.6845944171,
-9.6554805992
],
[
21.0246922011,
-17.2486748088,
-9.6592789616
],
[
22.5279437599,
-16.969885386,
-8.748328717
],
[
21.7774402476,
-15.6203134532,
-9.4896097812
],
[
20.8890485006,
-16.603483649,
-12.4001251179
],
[
20.2031600127,
-15.6206039531,
-12.7146221575
],
[
20.3715257961,
-17.8194137306,
-12.221639017
],
[
21.0518566253,
-18.5073485671,
-11.9561582842
],
[
19.0169230958,
-18.3697380405,
-12.1566439891
],
[
18.3491626354,
-17.8488194666,
-12.8420290363
],
[
19.0343681158,
-19.8652251557,
-12.5261097037
],
[
19.7353745957,
-20.3947269279,
-11.9010450062
],
[
18.0215368867,
-20.3398088813,
-12.4116505704
],
[
19.5225606317,
-20.1687246619,
-13.8842262075
],
[
20.0737078856,
-19.2532391629,
-14.7633994473
],
[
20.1081524371,
-18.1801075208,
-14.7207880942
],
[
20.3651345413,
-19.8944392501,
-15.9591005552
],
[
20.571737708,
-19.3286377833,
-16.8115909951
],
[
19.9395927161,
-21.2270037639,
-15.857235019
],
[
19.4512473203,
-21.4266477362,
-14.5200597935
],
[
19.072737495,
-22.684779924,
-14.054002352
],
[
18.6986793802,
-22.8928978766,
-13.0466056931
],
[
19.187078645,
-23.7037210515,
-14.9941686349
],
[
18.7752611621,
-24.7056437138,
-14.7675610126
],
[
19.9411572727,
-22.2246086586,
-16.8163554478
],
[
20.2034073321,
-22.0169379684,
-17.8579526323
],
[
19.5605773027,
-23.508114119,
-16.3498475447
],
[
19.5961202527,
-24.4161306355,
-16.9585239483
],
[
18.3727893377,
-18.5196795332,
-10.7619689714
],
[
19.0877363341,
-19.0275403395,
-9.9065180866
],
[
15.2067641559,
-18.8223138386,
-8.9471486771
],
[
14.9710016331,
-18.9656818198,
-7.7836508839
],
[
14.4170916232,
-19.3550535244,
-10.0114257659
],
[
17.0680010154,
-18.1377946327,
-10.71617025
],
[
16.6226081857,
-17.4953629012,
-11.3876804942
],
[
16.4835534852,
-18.0193994992,
-9.3372970282
],
[
17.2550163463,
-18.3878897849,
-8.6406115238
],
[
16.2979284315,
-16.462505404,
-9.1120269268
],
[
15.9566918901,
-15.960733362,
-10.0264087475
],
[
15.5908950876,
-16.307655729,
-8.2416094493
],
[
17.6628257352,
-15.8358682223,
-8.5552324031
],
[
18.0775341253,
-14.5630227436,
-8.9968911769
],
[
17.6142171788,
-14.0362565515,
-9.8649613877
],
[
19.1954337323,
-13.9374714839,
-8.3877261849
],
[
19.6393725266,
-12.9813105504,
-8.7580065991
],
[
19.7497948681,
-14.4954898075,
-7.2424204956
],
[
20.6508058672,
-13.8772509231,
-6.3808214458
],
[
20.7776337843,
-12.905944891,
-6.5855066656
],
[
18.2587412092,
-16.4188744751,
-7.4011333324
],
[
17.976841398,
-17.3698905918,
-6.9386794758
],
[
19.3317403901,
-15.707277735,
-6.7849193787
],
[
19.9218347304,
-16.1085938343,
-5.9606663317
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_151530",
"chig_aimd_train_dir22_file2294_ix93_455693"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885314858580089851067332
|
4885314858580089851067332645492300075714114466524083697627629397230405079104225167575724764265193249989199031543866241487043964153208314660188249962295322
| 2025-04-16T17:07:30
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.11167
|
[
[
0.3248072344227371,
-0.8268154418549142,
0.04309576866564719
],
[
-0.44237205491552894,
2.3597936631103114,
-0.2039668678275094
],
[
-0.3197868806427258,
0.524920052965487,
-0.2960545138597916
],
[
-0.15018158780372215,
0.7207270996097801,
0.26313849205219697
],
[
0.9196585902510542,
0.8327931629448664,
-0.9606071519837361
],
[
-0.7095434185968832,
0.22205624350111586,
0.34092356419735015
],
[
-0.14993807855246732,
-0.1376571691477414,
-0.4101507806102155
],
[
-0.11503666231890139,
0.825483947919663,
0.3339322325836833
],
[
0.1254640491166073,
-0.2388596852630916,
0.16744024067908372
],
[
0.01756180404250464,
0.6859721649883219,
1.648072125445939
],
[
1.207570698214685,
-1.1802742820512688,
-1.3339207038008893
],
[
-0.20028222846872187,
0.055698180596250986,
0.48485541501186613
],
[
-1.1964217171612463,
1.2767552988758977,
0.2084832340846861
],
[
0.2562543052710011,
-0.0668963299030971,
-0.05627068094681765
],
[
-0.8983612724424508,
-0.6414911816691341,
-0.9787298017401733
],
[
-1.0749670018248851,
0.32056153710120616,
1.018776303305009
],
[
0.5085940512981404,
-0.08234241602854396,
-0.5560308823087795
],
[
2.2194312304827397,
-0.40034488826361314,
1.3034501121113942
],
[
-0.22849512683457737,
-0.139628639507484,
-0.9653021990861034
],
[
-0.5058337010884426,
0.4249829397710122,
0.11372465445718212
],
[
-0.12137267572863637,
-0.3558378201097824,
-0.6280431160527739
],
[
-0.8930947998392651,
-2.0758958386780444,
-0.1062402661344468
],
[
0.07017434135710669,
-0.19476577302554599,
1.6180232149999705
],
[
0.38764608271915657,
0.6547560248599765,
-0.05516043190677604
],
[
-0.5076514243960089,
0.2818952895542389,
-0.6669057400092632
],
[
-0.23795159777324082,
-1.1361458984299075,
-0.45717189783428314
],
[
0.29378157399656224,
0.6440348530541972,
0.2661991634448913
],
[
-1.293353885160466,
-0.9799403410645462,
0.9617834865958766
],
[
-0.3420705921467423,
-0.02797574297323731,
0.000263574927309226
],
[
0.2731872868361459,
0.46552998117607297,
-0.5574068586967649
],
[
1.001959057206903,
0.21774560076456054,
-0.9681870359445853
],
[
-0.6109108110850007,
0.004383163801448834,
-0.2413629205285224
],
[
0.7015484956918357,
0.3339375687364827,
1.5240230901717078
],
[
-0.4452684484496557,
-0.12087564343606969,
0.9866605629181138
],
[
0.7931111361267184,
0.2387778170870987,
-0.08849441516142775
],
[
-0.359665721973711,
-0.6590638376123853,
-1.514980161551011
],
[
0.13238576312026937,
0.027745197226284463,
0.5147546274598991
],
[
-0.1724692612855437,
-0.055484723599721446,
-0.5620444543998188
],
[
0.018658153506565,
-0.142501081579632,
-0.19055693080524647
],
[
0.07538321834063334,
0.0732702297255938,
-0.20028744761256134
],
[
0.4275909932954088,
1.002715501084717,
0.9369820279942626
],
[
0.08520857771279755,
-0.21033506142235675,
0.3378904987557775
],
[
-1.0682591665942358,
1.6605997305552234,
-0.11216327601165833
],
[
0.24211902426401125,
-1.045922316695591,
-0.5462321873737807
],
[
0.6155416964602609,
0.47777460963981266,
0.6743289897898789
],
[
-0.15854380999732637,
-0.21310270700464776,
-0.42117706008179306
],
[
0.3689371092280525,
-0.21014328917935005,
1.8991894407730125
],
[
-0.8260068527980615,
1.099244614034144,
-0.41397261161392207
],
[
-0.6981837615505666,
-0.932630519198176,
-0.8118438515521287
],
[
-0.04935605823035355,
0.16327212574024688,
0.25169509468652906
],
[
-0.3961249873360333,
0.8400761679630512,
0.00964581592603683
],
[
2.8331386427859,
1.5997567204147314,
-1.333760428737206
],
[
-0.9390424823074436,
-0.8509257013189847,
0.34511934767349656
],
[
-0.14684851411009225,
-2.7435579164407162,
0.5331301444632448
],
[
0.17201506515685658,
-0.09444651401029933,
1.1487759408018805
],
[
-0.16999219521005257,
-1.6363558278109713,
-1.1226166884604225
],
[
2.0595699948367368,
-0.4087399192253469,
-0.8384129835589944
],
[
-0.8338876674769543,
-0.40525298963399664,
0.6093378705215551
],
[
0.24738456623779506,
0.36910870694946074,
-0.17136045989123863
],
[
-0.00653044420515628,
-0.15316264956546366,
-0.07357790614623272
],
[
-1.2988791652561296,
-1.7531857340745716,
-0.26674544562502356
],
[
0.17500583321999297,
0.017242976395872935,
-0.07093222743838017
],
[
0.8133938910130961,
1.3952575352903973,
0.9459462694499927
],
[
0.07694887713717875,
-0.1547316907372919,
-0.7603526165425714
],
[
0.458909317620553,
0.05578385836628732,
0.24911077221188424
],
[
-0.1899852114214587,
0.5757903241459683,
-0.12209174748888467
],
[
-0.23857483919532713,
-0.08971989353672814,
-0.46061072857969676
],
[
0.6077944760810547,
0.43604203345299664,
0.16150391082841328
],
[
-0.2558750438571479,
-0.15158528170951194,
1.5181278876098745
],
[
-0.04870269108279967,
0.47021082121379687,
-0.48443270789908643
],
[
-0.6243381008081313,
-0.1700229848933391,
-1.0772439853000777
],
[
0.19640918019424025,
0.1568905713548615,
0.13160249153697376
],
[
1.6388539201244436,
-0.9861104357691363,
-0.37598776166325243
],
[
-0.23682485863326844,
0.5993207770023246,
-0.39394101237827195
],
[
0.1768023425310147,
-0.1538186698231549,
-0.19467528156132197
],
[
-0.49807506825393794,
0.45451729379181466,
0.02886380832525135
],
[
-0.21966982127361045,
0.05540760925286699,
0.3613059100354385
],
[
-0.19803345775855932,
-0.7825558231610347,
0.3149433137954377
],
[
0.22896895053600386,
0.1035870580360813,
0.3844757249505366
],
[
-0.038576267656800466,
-0.20425493028110192,
-0.12995145429563829
],
[
-1.0353931701987087,
2.196068443302511,
1.5858179409896391
],
[
0.8174461153799938,
-0.4507836167942726,
-0.9113804403557109
],
[
0.061949884968666664,
-0.9098780180991475,
-0.8304542191436963
],
[
-1.0618451136505218,
0.9353764364887264,
-0.3399227620730371
],
[
0.7113190894284874,
-0.5649665164343822,
0.34694477996672357
],
[
0.8013873540136539,
0.18257996741497526,
-0.04653568514536316
],
[
-0.3249694251679967,
0.21401440000314675,
-0.07551095947118613
],
[
0.009186221058362474,
-1.747987034149418,
-0.6226076933960399
],
[
-0.19760020623369517,
0.037354710442226186,
-0.02454915463039607
],
[
0.18402989346562043,
0.6467938835116728,
2.227567388644669
],
[
0.48558898499858827,
0.08702215128399517,
-0.39315038555733395
],
[
-0.3633702963938999,
-0.14081380965666648,
-0.22588752774032728
],
[
-0.06198763532449827,
0.3281844776381617,
-0.06314206204975042
],
[
-0.3279420949382883,
0.7622148413508418,
0.4016253227541283
],
[
-0.20636578824461577,
-0.6351539764006913,
-0.698877363453496
],
[
0.42250999077822654,
-0.1934322001404024,
0.24014666409194568
],
[
-0.2427423092243152,
-0.5088506982065679,
-0.23920535422089773
],
[
1.9424258814198516,
0.844296999520033,
-1.7318497080693487
],
[
-0.7385842342670844,
-0.4984324571557047,
0.7812990707397764
],
[
-1.5987838507781722,
-0.8350533488314661,
-0.5755541238729996
],
[
0.29093956241740526,
0.13400354804788306,
0.6688835914390284
],
[
0.6978479812104418,
1.976145362938033,
-0.6593486319785163
],
[
-0.034724446984556435,
-0.7135379575465478,
-0.029908260233886038
],
[
0.44734754528340187,
-0.22464289527040435,
0.24273327776529374
],
[
-1.474607945137741,
0.10730536060051957,
2.4311060553805603
],
[
0.16420883416591808,
-0.035832720477972674,
-0.6197253191679931
],
[
0.48358281195824876,
-1.1816009514077779,
-1.310171221056146
],
[
-0.5730953547334713,
-0.008601608919876366,
0.10577920185192712
],
[
-0.052574133885505865,
-0.5016381080919983,
0.4259315722260393
],
[
-0.12891541342642374,
0.0121656583003583,
-0.4087284305781674
],
[
-0.04269614769277053,
0.7940898371633023,
-1.150377951289016
],
[
0.4124543033501976,
-0.2655615952280632,
-0.30706676858301224
],
[
-0.20235691161565492,
-0.3110278429701441,
0.47984880570293587
],
[
-0.08868433430904621,
-0.2065861623754727,
0.23083326789985972
],
[
0.8565644338463996,
0.29039196592732813,
1.7002470873464377
],
[
-0.052019410733428924,
0.31319915102771106,
-0.28350094908824014
],
[
-0.22532542758149915,
-0.4518399709631543,
-0.12881753407089408
],
[
-0.17127519029199267,
-0.14343019802860243,
-0.42225153975490565
],
[
-1.7594397323668292,
-0.6712126357379629,
0.21813233714615465
],
[
1.0086584487444687,
-0.2904001701602144,
-0.41075108827616047
],
[
1.1168417765516487,
0.7545550239435461,
-0.3511495785750599
],
[
-0.5882492123421252,
-0.12677789374688322,
-0.09599299150083618
],
[
0.6102345373926915,
1.06499614045051,
-0.9085358055989412
],
[
-0.2110580570644698,
0.1501553968446737,
-0.5533326094340191
],
[
-0.6882258364691074,
0.2314781831909144,
0.12388022399875204
],
[
0.20357194353986055,
0.15095464151156562,
0.3865141897426712
],
[
0.3634402786364774,
-0.12107534507696391,
0.10239009175105725
],
[
-0.5411826493822582,
0.5404032935174116,
0.19139901979943374
],
[
-0.07427364414296514,
-1.9549319051788798,
0.2736415482721595
],
[
0.055024911040958885,
-0.07819392049903066,
-0.10572930161223563
],
[
0.793158358766025,
0.46527596288753553,
-0.32486450078462537
],
[
-0.7514711140271869,
0.5828831896043078,
0.2105385944264032
],
[
-1.702426975154018,
-0.2895304915417371,
0.5137208451357246
],
[
1.0158864024075878,
0.35797078460330234,
-0.13030171653540534
],
[
0.3266226039454123,
-0.1066812756254665,
0.13633289167206375
],
[
-0.24039517751709039,
-0.28691262014926283,
0.2416646621458694
],
[
1.2771016045801367,
0.921900541787879,
-0.08758488274697908
],
[
-0.11133579408948896,
-0.4608344361053417,
0.02374133021349068
],
[
0.43160373666232377,
-0.278203972521321,
-0.014517451318009082
],
[
-0.11893412464892411,
0.04849183005249685,
-0.15063359069469573
],
[
-0.7760466500963336,
0.26759887360376716,
-0.34146587351512275
],
[
-0.007759030120740654,
0.051860458143106185,
0.33159762083516836
],
[
-0.9198014473065435,
-0.8574827691442273,
0.9798572184436576
],
[
1.2361425147622018,
0.3040601444452395,
0.03704832112014622
],
[
-0.717935573315114,
1.1415300521142329,
0.5044044638545918
],
[
0.3025467750480785,
-0.30675433289095766,
-0.13079711614481054
],
[
1.1227385546527329,
-0.5448648859756599,
0.15249058819571104
],
[
0.542799838380518,
-0.9400825477406511,
-0.4802241949365578
],
[
-0.2100026090347427,
0.42979540672521305,
-0.003322651732782567
],
[
-0.6180303926821388,
0.19093790925755783,
-0.38284770037836197
],
[
-0.30444277190754393,
-0.29642254513463256,
0.044604422329610156
],
[
-0.40835584955958315,
0.749840093481411,
0.4517670199583616
],
[
0.11759746599260534,
-0.2155347817744862,
0.2934604306609799
],
[
-0.1120121466948176,
-0.19495994531280006,
-0.5000487481782258
],
[
-0.8619031635640345,
-0.7887455182269779,
-0.3171391774077531
],
[
0.21081031100041095,
0.13465602810425253,
0.12231012158286883
],
[
0.11248375266828312,
-0.020425192886522347,
0.09975797791913785
],
[
1.792140479457308,
-0.25134470183210905,
-0.6069965157915832
],
[
-0.2984514206343322,
-0.17851155227339308,
-0.12480886696960561
],
[
-0.4343652760095909,
0.21257160877791717,
0.3627659886542094
],
[
0.29911458115971623,
-0.12446071905453265,
0.49204246179837463
],
[
-0.30739246710461515,
0.1078773657038606,
-0.08260603449407082
],
[
0.13421504038234164,
-0.01540109754093277,
1.332545206333298
],
[
0.23319995915135883,
-0.31390802123933886,
-0.15135729655398397
],
[
-0.30504383060774315,
0.3629872852510525,
-1.2217685898997783
],
[
-0.17823208589664563,
0.09183542097408376,
0.09092472391231325
]
] |
[] | null | null | null | null | null | null | 3.516364
| 1.023512
| null |
CO_1424193246243910896274669
|
1424193246243910896274669381297433316049922793028028100249273351611838858207372991799326314230590873514808497722297640966819909750961626210853133760885161
|
3939802071208750410891957559414123226877334045866050940024829313251532872165000453905008761481203581366289350309942915515324165757194399676624872345148774
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.4702868439,
-15.1566762738,
-15.8847980014
],
[
17.9764075211,
-14.4752420072,
-11.9393241188
],
[
15.5013075449,
-15.1865770621,
-15.8909399056
],
[
14.2644641742,
-16.1495719724,
-15.6687991069
],
[
13.8938408602,
-14.93901562,
-17.2369818599
],
[
14.5795086596,
-15.3338110105,
-18.0322908232
],
[
12.5367268978,
-15.6876727751,
-17.1974417007
],
[
12.7630658845,
-16.7886166387,
-17.2658956472
],
[
12.09806601,
-15.4577985782,
-16.2211890632
],
[
11.4684850337,
-15.3792720629,
-18.2309835464
],
[
11.7381146224,
-15.4990471622,
-19.5635117731
],
[
12.7358123587,
-15.7617866892,
-19.942443135
],
[
10.7305629839,
-15.45499557,
-20.4983245748
],
[
10.8568869214,
-15.628669477,
-21.5601508858
],
[
9.4971557635,
-14.9760564925,
-20.0494945509
],
[
8.4378789886,
-14.8438554529,
-20.9163253941
],
[
8.7156526572,
-14.8056804981,
-21.8273734307
],
[
10.1832851323,
-14.9546048168,
-17.8000537094
],
[
10.0699603376,
-14.7582807407,
-16.7073600849
],
[
9.2028605772,
-14.7294165689,
-18.7130719692
],
[
8.2781173947,
-14.2888944857,
-18.3381478982
],
[
13.7858735441,
-13.3469168761,
-17.5520848192
],
[
13.8372710455,
-12.8960979188,
-18.7016590258
],
[
13.487692895,
-12.698638885,
-16.3790797471
],
[
13.7011105753,
-13.2550286257,
-15.5300028117
],
[
13.6196988822,
-11.223140157,
-16.3242939579
],
[
13.8788316434,
-11.0304728738,
-17.3754663924
],
[
12.3400124316,
-10.4619917901,
-15.916079761
],
[
12.4656719836,
-10.2689363378,
-14.8439576654
],
[
12.299976599,
-9.4726508751,
-16.3364050741
],
[
10.9296487826,
-11.1259765549,
-16.1098083776
],
[
10.0924361067,
-11.2813743724,
-15.0262226447
],
[
10.4223416992,
-11.0299084595,
-14.066030515
],
[
8.7728538748,
-11.6714721924,
-15.1630416534
],
[
8.035766152,
-11.8003023269,
-14.3509836106
],
[
8.2513539001,
-11.9245073273,
-16.3975973006
],
[
6.9289495993,
-12.3141874774,
-16.3708680587
],
[
6.5782934774,
-12.3112584053,
-17.2609072251
],
[
10.3842400546,
-11.4513115489,
-17.3690402526
],
[
11.0356672771,
-11.4040706654,
-18.2337365374
],
[
9.051751609,
-11.8665875736,
-17.5601949171
],
[
8.6552220912,
-11.9916872125,
-18.5715282379
],
[
14.7331634123,
-10.8381625414,
-15.3272178803
],
[
14.7669520214,
-9.677890611,
-14.8827069134
],
[
15.5637440962,
-11.8077859742,
-14.9007562465
],
[
15.6223092264,
-12.7484292539,
-15.2521092024
],
[
16.7081868436,
-11.403587276,
-14.127690431
],
[
16.8756967305,
-10.3544622076,
-14.1643743968
],
[
16.6124268506,
-11.6170374327,
-12.5457191455
],
[
17.5166305711,
-11.1714624581,
-12.1366181598
],
[
15.7075609537,
-11.1615025999,
-12.1863624637
],
[
16.5313861535,
-13.0653948231,
-12.0174142822
],
[
15.6032979865,
-13.6590572387,
-11.5732416452
],
[
17.8412764188,
-13.4635400636,
-12.1339621589
],
[
17.9283296026,
-11.9938504038,
-14.7622706739
],
[
17.9299232647,
-13.1532094121,
-15.1190430039
],
[
18.9974691659,
-11.1992300623,
-14.9019627841
],
[
19.3331090971,
-9.8578176408,
-14.415673319
],
[
18.405741298,
-9.2870889634,
-14.3110312606
],
[
19.7995757211,
-9.9142306468,
-13.4210607347
],
[
20.1458740624,
-11.7449225388,
-15.7135685701
],
[
19.7083039203,
-12.0415397027,
-16.6749942807
],
[
21.1161678507,
-10.633694389,
-15.7707887355
],
[
21.7519939924,
-10.551161863,
-16.6317826793
],
[
21.7696743949,
-10.7948878383,
-14.9178769541
],
[
20.3273319994,
-9.3743785279,
-15.4414848921
],
[
19.8180331387,
-8.9344785,
-16.2907193596
],
[
20.9232743484,
-8.5908197048,
-15.0097809591
],
[
20.8776049768,
-12.9504429951,
-15.051606319
],
[
21.0844763996,
-12.9111686107,
-13.8374284958
],
[
21.3722707825,
-13.900736877,
-15.8720436461
],
[
20.9574679704,
-13.9251926667,
-16.8021249391
],
[
22.0338071554,
-15.1799375501,
-15.5709528794
],
[
21.404269463,
-15.9748752789,
-15.1395412696
],
[
22.7157082231,
-15.6931509852,
-16.9376360772
],
[
22.1141603613,
-15.3656680416,
-17.7871750546
],
[
23.6984201668,
-15.2302704409,
-17.1387398025
],
[
22.8243159401,
-17.2051829898,
-17.182762693
],
[
23.6583868083,
-17.660018807,
-16.647303888
],
[
21.9053497225,
-17.6664518735,
-16.8077983361
],
[
23.0384257628,
-17.5055666699,
-18.7514206089
],
[
24.0123712662,
-16.8498332876,
-19.1719169544
],
[
22.0818013797,
-18.0781093266,
-19.2869696215
],
[
23.1363864722,
-15.0179938807,
-14.5000062294
],
[
23.2828277445,
-15.8101162121,
-13.5976558586
],
[
23.8145003992,
-13.809865277,
-14.6169392599
],
[
23.7759787608,
-13.4628413374,
-15.5726794496
],
[
25.1963502906,
-13.6404800409,
-14.1533850186
],
[
25.4521109492,
-14.5355071546,
-13.5562627243
],
[
26.151348962,
-13.7958687048,
-15.4415057129
],
[
27.0571693087,
-13.3130209892,
-15.0722924
],
[
25.6455151305,
-13.1407050832,
-16.5866482242
],
[
25.8499462327,
-12.2063920461,
-16.4766293664
],
[
26.3772084907,
-15.2571479017,
-15.8119897479
],
[
26.304522642,
-15.2599732497,
-16.8825401521
],
[
27.3621877079,
-15.5866234784,
-15.5224791357
],
[
25.6302334979,
-15.8725529317,
-15.3249204265
],
[
25.4153289236,
-12.5389747802,
-13.0956463625
],
[
26.5210149197,
-11.982335637,
-13.042603757
],
[
24.3486742732,
-12.3263874294,
-12.3088077375
],
[
23.4827687447,
-12.6490637141,
-12.7802155324
],
[
24.2932750246,
-11.8572594735,
-10.9469279189
],
[
24.1612253566,
-10.7465321785,
-10.8923359917
],
[
25.2550715483,
-12.0426078181,
-10.4873706753
],
[
23.2181446266,
-12.4398464586,
-10.0953160141
],
[
22.838000447,
-11.8264271848,
-9.0911026973
],
[
22.7336565884,
-13.64389825,
-10.449815789
],
[
23.3747202695,
-14.1413414656,
-11.08255454
],
[
21.8055515152,
-14.5401157121,
-9.7584974176
],
[
21.5582649823,
-14.081806625,
-8.7811951242
],
[
20.5228431265,
-14.7538739726,
-10.6406965204
],
[
19.9812315021,
-13.7804680733,
-10.6066764011
],
[
19.6184916517,
-15.7530500283,
-10.193008043
],
[
19.1621096694,
-15.3956992271,
-9.4191371045
],
[
20.786990498,
-15.1948106165,
-12.1039509207
],
[
21.4339964662,
-14.4986657249,
-12.6026950003
],
[
21.3163139158,
-16.1441052574,
-12.0687982088
],
[
19.8271453132,
-15.2742150036,
-12.5939292062
],
[
22.6059241277,
-15.8502129012,
-9.3958197841
],
[
23.8126738243,
-15.8141300152,
-9.4404770254
],
[
21.8762369305,
-16.9507677431,
-8.9523122195
],
[
20.9135721671,
-16.9919083396,
-9.2520473346
],
[
22.5189970036,
-18.2850196442,
-8.8745671618
],
[
23.1918023112,
-18.4100775863,
-9.7274804381
],
[
23.5067152292,
-18.4174269789,
-7.6776077568
],
[
23.3276716065,
-17.5070612127,
-7.1098836247
],
[
23.1495202777,
-19.249650085,
-7.0625233227
],
[
24.9740539611,
-18.5349182115,
-8.0229457171
],
[
25.6205998005,
-19.6934016395,
-8.2492240186
],
[
25.1918178259,
-20.6903310062,
-8.2303371948
],
[
26.9802158646,
-19.5343370252,
-8.3722600328
],
[
27.6602262813,
-20.2607236766,
-8.6291115445
],
[
27.2651162794,
-18.1697929539,
-8.3132653968
],
[
25.9882271275,
-17.522286367,
-8.0811550019
],
[
25.9930724599,
-16.1213219974,
-7.9670974034
],
[
25.1131659824,
-15.5074507549,
-7.8731585962
],
[
27.1913961819,
-15.4621924144,
-8.0846587752
],
[
27.2074105773,
-14.360851368,
-8.0507886145
],
[
28.4733377239,
-17.4871870988,
-8.383665528
],
[
29.4145521088,
-18.026534806,
-8.4990169935
],
[
28.4394834172,
-16.1131325368,
-8.2780784141
],
[
29.3378808698,
-15.5380444827,
-8.4869304761
],
[
21.4173207156,
-19.3263857504,
-9.0514505412
],
[
20.2049822675,
-19.056362008,
-9.1565812433
],
[
21.8046086742,
-23.1255304073,
-8.9087545445
],
[
21.0488524713,
-24.1111356826,
-8.8894125296
],
[
23.0171665294,
-22.9543381344,
-8.675948134
],
[
21.8861884124,
-20.5881510486,
-9.0017606963
],
[
22.8675411949,
-20.8728590658,
-8.8966419555
],
[
21.0880113672,
-21.7760677526,
-9.2995586476
],
[
20.1694273029,
-21.6280750538,
-8.7364588625
],
[
20.7069878655,
-21.9164980835,
-10.8147612134
],
[
21.4054188343,
-22.5508281226,
-11.3666498541
],
[
19.7464632789,
-22.4253517456,
-10.7444294723
],
[
20.6049122824,
-20.6150918654,
-11.6005025264
],
[
19.3912428252,
-19.9233686975,
-11.7881384465
],
[
18.5003741543,
-20.2429553805,
-11.251628699
],
[
19.3110349378,
-18.7980524088,
-12.6114498659
],
[
18.4406988906,
-18.1591079918,
-12.6913695967
],
[
20.4908008937,
-18.465518919,
-13.3403775834
],
[
20.5052885202,
-17.5406590637,
-14.3712002417
],
[
19.5949649244,
-17.3629673381,
-14.6253862667
],
[
21.7424532675,
-20.1645634244,
-12.2626227204
],
[
22.687989673,
-20.6281580357,
-12.020034648
],
[
21.7246809995,
-19.0474884824,
-13.0529876353
],
[
22.605662467,
-18.7171473485,
-13.6024248899
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_32434",
"chig_aimd_train_dir56_file5647_ix181_1122181"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885043788399788115309395
|
488504378839978811530939597685463924941771477744241674734536340576889650848872291230322148665369483248201419324661521362871202651359205038345734250118424
| 2025-04-16T20:10:41
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.98065
|
[
[
0.8458066654475561,
-0.7816736327472632,
0.45127637417809485
],
[
-0.07282123641391454,
0.6668576411633265,
-0.0724479887163727
],
[
-0.16042144733464114,
-0.24451080169228628,
-0.17949861809004097
],
[
-0.10932373794749098,
0.7056171149188132,
0.21992563823476416
],
[
-0.4819812586223986,
0.9201171456437824,
0.6648502544951703
],
[
0.42813284274075764,
0.043616069414403304,
-0.4710373371317623
],
[
-0.9270034385862564,
0.26674169589602936,
-0.043812230853975766
],
[
0.06870354689451943,
-0.37621516449511944,
0.015022323210889385
],
[
-0.10091867959000722,
-0.03158243259561943,
0.20471359996165145
],
[
0.730568203489898,
-1.10495565809878,
-0.43355529372977375
],
[
-0.2483213018748523,
0.7903400755154812,
0.9824970113287131
],
[
-0.005027793372950287,
0.23542358109855763,
-0.29808922620179346
],
[
-0.07240469812234654,
-1.2474569492060845,
-0.7920422157397705
],
[
0.04120955974173472,
0.42132140015782077,
0.17184600625776442
],
[
1.0071226027424518,
0.6202470838893173,
-0.8536170461748633
],
[
-0.9137007334728999,
-0.34642034308729175,
0.2276981951354975
],
[
-0.05793009657391003,
-0.10650142741181566,
-0.20276288372602963
],
[
-1.242499554409918,
-0.04611943529448702,
0.736884826065952
],
[
0.42322198757810847,
0.09373016338865346,
0.11319416848663709
],
[
0.22773086512555837,
0.018305311627402836,
0.09323911760101213
],
[
0.3840589526410488,
0.3749968971371155,
0.03973665367559197
],
[
-0.2977927608721966,
0.03860855668745698,
-0.551125834055908
],
[
0.6641324290164019,
0.5233547343112669,
-1.3702053482568162
],
[
-0.6013757944805779,
-1.521533076918746,
1.2946354815771646
],
[
0.623249724280176,
0.44409529212740295,
-0.08808421440166483
],
[
-0.8341618575659515,
-0.6072598158838937,
-0.249402412962739
],
[
0.0036941524593416385,
-0.01888969246910774,
0.14350713005917054
],
[
-0.6212913425971112,
0.19337610114697457,
-0.16547989433394789
],
[
0.7325959415536618,
-0.05538610681563053,
-0.46435870516059463
],
[
0.3327631933441361,
-0.5754740897444247,
0.3324669157731028
],
[
0.5500809113902951,
0.5633125730170193,
0.3679073895638114
],
[
0.782269842378473,
-0.616404327329758,
-0.0037633401294471943
],
[
0.9479522166358281,
0.34229303434293706,
-0.13790465126135582
],
[
-2.1271815297621277,
-0.023844020542069435,
-0.08263103631555002
],
[
0.4818591257585054,
0.7254638427189524,
-0.2564083353215921
],
[
1.1113404751293496,
1.0830263313595136,
0.010782579740620581
],
[
-0.1018686372395337,
-0.8817002060944319,
0.31208566383273256
],
[
0.6848708086292331,
-0.2207983264325358,
-0.19088566611752963
],
[
-0.9729722262054356,
-0.5117411514951254,
-0.13110631368192824
],
[
0.04030285731143259,
-0.5383437779970486,
0.2503570400861072
],
[
-0.3794982835262858,
0.06679766141737274,
0.04205811144010279
],
[
0.015673861753302425,
0.3858552986837544,
0.006990528877779076
],
[
0.5461402999654535,
-1.5328478759952013,
-2.3429029408276625
],
[
1.1485175605281635,
1.6451089170745683,
1.3698770428844322
],
[
-3.323223449445216,
-0.026030243160316355,
0.741885810781391
],
[
1.1138292230528613,
0.7670031826901936,
0.5610248464866243
],
[
0.04097463296163195,
0.8557778832910881,
0.869424785226267
],
[
0.6573483202707264,
-1.1825650698625916,
-0.5904029336809047
],
[
-0.6584890324574223,
-1.0915365453971497,
0.4359500208722938
],
[
0.3795591826082083,
-0.16907209117213343,
-0.3269711627524143
],
[
0.5011390948105291,
0.49612552482905375,
-0.029847853678050547
],
[
-1.0919612988061584,
1.1145202126627325,
-0.7159663152410554
],
[
0.14960981671830095,
-1.368245284910095,
-0.40331959616671786
],
[
0.5679905640226264,
-0.5201956855946787,
0.36819676360621034
],
[
0.5889631738040781,
-1.7004216511089225,
-0.9069719209847645
],
[
-0.32207591059851143,
0.9326662912862435,
0.8875230617442421
],
[
-1.205379027876956,
-0.39842447734860664,
-1.725838663916071
],
[
0.4223915695473871,
0.9527873642802803,
-0.158664440792711
],
[
-0.5388699781742947,
0.15703309915257996,
0.195834473000267
],
[
-0.03146428892091743,
-0.035615309667053785,
0.48028849272059476
],
[
0.16953022750951688,
0.335160905575703,
0.7885930174562816
],
[
-0.13567149988677127,
0.11978832270989222,
-0.5869490550390196
],
[
-0.6836341191628906,
-0.503896685785684,
0.9419299069687365
],
[
-0.13952350287530166,
-0.4976709084218724,
-0.4349385709326294
],
[
0.4124464011636962,
0.2552036301183827,
-0.3530767896154339
],
[
1.0135984772340747,
0.6755989397333589,
-0.20127091608397682
],
[
-0.27693446340229455,
-0.4108390055432666,
1.0460118802515517
],
[
-0.13637676458975082,
0.4054662371028538,
-0.21915950710352528
],
[
-0.9035935974773146,
-0.46802850887172165,
2.3678578090602658
],
[
0.9507894771069852,
0.7320094436661242,
-1.1284478408618317
],
[
1.7813657529226938,
2.51122160858583,
-1.8558644597183278
],
[
-0.9388911570686234,
-1.0440239442821257,
0.6042793963108624
],
[
-0.3625849349761577,
-0.7810783455820398,
-0.4152216169535791
],
[
-0.14120730262541045,
-0.41575823909167264,
0.06279959315094076
],
[
0.00830983755436869,
0.09877646322523892,
0.4969491808303481
],
[
-0.54916015700025,
-0.2149611848050628,
-0.48626573216901425
],
[
0.19983742571049035,
0.16495721803119182,
-0.6793868136484457
],
[
-0.914991271551046,
-0.6185467613856145,
1.087146371942661
],
[
0.6031007786634345,
0.5571526254382778,
-0.06620459198011026
],
[
-0.12013750465763409,
0.26005729511102443,
-0.1788687125995173
],
[
0.7714755154825056,
-1.1864192171083408,
0.3120975198336234
],
[
0.026775100429961358,
0.7611705635950777,
0.13452523113504922
],
[
-0.6918670192444141,
0.0852919425150218,
-0.639098617831803
],
[
1.6685771891927201,
1.9096485097874667,
0.6020622751637847
],
[
-0.6174682653119248,
-0.9818766107753278,
0.09809947115233869
],
[
0.6562014283782645,
0.6919547732432041,
-0.02563314196178556
],
[
-0.5026075109979778,
-1.2618297366325721,
0.14767834709601416
],
[
-1.9248877104661088,
0.25298883282367157,
-0.5924416977982855
],
[
0.6300984845579068,
0.19006608910300032,
-0.20712086338971294
],
[
0.01586912249599748,
-1.5914549183826554,
0.5764102702692071
],
[
-0.002218960636772834,
0.37052747324196944,
-0.6915256905026788
],
[
0.5201727545596759,
0.6670864344970194,
0.46803714576564576
],
[
0.047439201122361836,
0.1293255379943058,
0.32027777404660546
],
[
-1.294071316074137,
-0.13033566001833213,
0.8988628435942064
],
[
-0.2480646141493458,
0.6153317687804987,
-0.38352402033002736
],
[
0.4855751752201809,
0.23236652337792732,
-0.0820364838577492
],
[
0.6108957876787765,
-0.14279457270473644,
-0.3770004987014757
],
[
0.6941270663529451,
-1.1761889795235199,
0.24804879889178844
],
[
-0.00987911818639395,
0.6385896751155735,
-0.383040237261316
],
[
0.6524567117214123,
0.6195877873807487,
-0.2873729388398054
],
[
-0.3293539359330538,
-0.34311068207019724,
0.4630001875978825
],
[
-1.0589824078122931,
-0.4946499574893578,
0.5389780345881975
],
[
0.31422949655383076,
-0.4194936304065342,
-0.3125354544380224
],
[
0.2052944433231732,
0.43054544776389575,
-0.6591531263333471
],
[
-0.5954291651202971,
0.6653644925471202,
0.7012189385956947
],
[
0.7370515475069847,
-0.41577635643248767,
-0.5673865692138751
],
[
0.12223648213000969,
-0.349737035526535,
-0.38030770525155083
],
[
-0.36444367128473987,
0.5349897869109818,
-0.06859220878746213
],
[
0.7201667763544592,
-0.08795975224312796,
-0.15761962425150358
],
[
0.07461032517996743,
0.5197674246380113,
0.19749096340336175
],
[
0.8811471047409619,
0.3611820927867504,
-0.13832160044485278
],
[
-1.1123225204452762,
-0.25027969444247156,
0.2301765292615774
],
[
-0.02422649017833493,
0.06375819313666857,
-0.07276964634715094
],
[
0.04745793071936241,
-0.3813699534066455,
-0.33102105510352964
],
[
0.3602999622380283,
0.32203525406665245,
0.447586466694973
],
[
-0.19165411837999638,
-0.20746349827797733,
-0.24698385408833884
],
[
-0.05279998838950811,
-0.32090933671053795,
0.08282293373093245
],
[
0.2571452169339933,
0.13196148046823883,
0.09964780173826379
],
[
0.8265506152038479,
-0.8734862043205024,
-0.9231376747998136
],
[
-0.2117679558664893,
0.16418471127220746,
0.16318160162235962
],
[
-1.0093212010990624,
0.24335343341620486,
0.4336715598188401
],
[
0.30502185197125126,
-0.30360043256860525,
0.21660236880351885
],
[
0.5533899057284319,
-0.009120818492052908,
-0.8757817949414585
],
[
0.23390788240675295,
0.19655213521071926,
0.547080320016804
],
[
0.7627573629174256,
0.735221862074122,
1.1625824130258449
],
[
-0.33882672826105464,
-0.4752200809117259,
-0.2651232959910915
],
[
-0.43824044677218243,
-0.19616768186441258,
-0.7718691880463974
],
[
-2.342310848279158,
-1.1877332277280714,
0.10914740272377588
],
[
1.6513584526995178,
0.6400351874794056,
0.13347060488918003
],
[
0.4027923156974465,
-0.23218126554073482,
0.003324496664755019
],
[
-0.3822303094042709,
-2.1564844074065754,
0.6740968821093682
],
[
-1.207304725964267,
0.530850567742964,
-0.7939982545224987
],
[
1.3806716092405964,
1.5980577122209734,
1.378046505061717
],
[
0.8439680764491863,
-0.2775735663412945,
-0.15145616640396492
],
[
-0.34218927188574894,
0.21759084416996277,
-0.4902219057855231
],
[
0.1928892404705038,
0.3504751906318022,
-0.13129118511743917
],
[
-0.16848607492612847,
1.959510218156341,
-0.26099549199951116
],
[
-0.10863733073502634,
0.007438077264860447,
0.08120311611278273
],
[
0.7472069483379612,
-0.6760674463299563,
-0.47427821048612595
],
[
0.00675998585196483,
-0.6641417652429469,
0.42597167908790057
],
[
-1.2459506983075075,
-0.5360137731361875,
-0.8664403519737971
],
[
-0.3481341243425222,
0.25896031978508555,
0.036391484520874234
],
[
-0.7429989932088461,
-0.7635830271190085,
-0.7242850618032084
],
[
0.023201657679023813,
1.4452866426638162,
1.4543850035989832
],
[
-0.004487323544872907,
-1.1961281253540135,
-1.5147124586564418
],
[
-0.2208223295961479,
0.7766196565786804,
0.7526197801020177
],
[
0.07209401212241333,
0.1979396220149929,
0.5651572219910568
],
[
0.4399767944298429,
0.6226309210351504,
-0.49376408809619593
],
[
0.31193800124647136,
-0.6060511541451563,
-0.2514910201759007
],
[
-0.37623159200886236,
-1.191072010370489,
-0.20876626243186414
],
[
-0.2267562376334622,
0.9116970720434905,
0.11056693365623185
],
[
-0.2555014805075282,
0.08551228671335412,
0.8603453824637433
],
[
0.0339904987595686,
0.42926822693807,
0.00044271836606204535
],
[
-0.0816183754692076,
0.14950150451736954,
-0.4060267916549557
],
[
0.10246077060511695,
-1.280924156685573,
-1.2266195745708968
],
[
-0.6188081321906557,
0.8163774507800746,
0.5306819605528799
],
[
0.6975986623282706,
-0.579725226622022,
-0.2627265688116987
],
[
2.2491868783792466,
-1.4222222092833747,
1.0793751837746448
],
[
-0.12680582623463724,
-0.15253057532747383,
-0.19813465690318396
],
[
-0.25244444999828386,
1.2208799694354895,
0.24804632809793745
],
[
-0.5785705631577114,
-0.4477673190087681,
-0.4506561015182238
],
[
-0.5996296343971169,
0.8447833976029414,
0.477928397509068
],
[
-0.7488074186606477,
-0.7141614710824943,
-0.5703545395778002
],
[
0.08276656806592157,
0.3416520755874103,
0.5556747396884927
],
[
0.4525675462815353,
-0.010816455195082316,
0.4720551327666476
],
[
0.19703656591041804,
-0.33827295750748854,
-0.6062387004599135
]
] |
[] | null | null | null | null | null | null | 3.594959
| 1.053765
| null |
CO_6705477000918585245719206
|
6705477000918585245719206885440111682768038532466504981298111546431650442584120017379789213456459465596809125809012244931364718886996105938390147250709851
|
1156362575895060230220016272530768767866114433557759299664719982698004783514992735348594854520511982148854816572449412304343663509624789747182061707742221
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3204492613,
-9.149207769,
-16.7404470232
],
[
14.7508535637,
-10.0808876229,
-16.5579827188
],
[
14.9633916802,
-8.4934390098,
-16.2745081727
],
[
16.1773385726,
-9.5212805155,
-19.1181910172
],
[
13.0486098892,
-9.1097831468,
-16.0116277499
],
[
13.0668637633,
-9.1567308092,
-14.8999406408
],
[
12.3637039593,
-7.7666095078,
-16.4332819254
],
[
12.875854971,
-6.9010501054,
-15.9796627935
],
[
12.4863867303,
-7.6564000091,
-17.5239596067
],
[
10.8771728799,
-7.7577097089,
-16.0323472286
],
[
9.954931986,
-8.5452546325,
-16.7633378564
],
[
10.2299290603,
-9.0101163337,
-17.6929359355
],
[
8.7073870288,
-8.8296573845,
-16.2261152454
],
[
8.0591018891,
-9.5267102753,
-16.7755977398
],
[
8.3729794038,
-8.5083389214,
-14.9145580544
],
[
7.199641548,
-8.9603619687,
-14.4284815942
],
[
7.1399407431,
-8.6950937163,
-13.4946978269
],
[
10.5125270526,
-7.3574175253,
-14.7608222006
],
[
11.1691944726,
-6.7704121894,
-14.1400322061
],
[
9.2677482625,
-7.7281454554,
-14.2001437828
],
[
8.9809664182,
-7.5185589636,
-13.1699531313
],
[
12.2034549675,
-10.3025398151,
-16.4231707124
],
[
11.6130931621,
-11.0472618298,
-15.6451768045
],
[
12.1872507945,
-10.3589848183,
-17.8385231838
],
[
12.6203735259,
-9.6234025495,
-18.3575819885
],
[
11.6328039942,
-11.4716272247,
-18.5542662705
],
[
10.8857335608,
-11.9405785441,
-17.9071659623
],
[
10.9375438431,
-11.0560853869,
-19.8876559317
],
[
11.7096418303,
-10.7250895732,
-20.5600197124
],
[
10.4415283615,
-11.8902103552,
-20.3827417538
],
[
9.9304321874,
-9.9222341897,
-19.930600995
],
[
10.369066886,
-8.6812018541,
-20.4026437126
],
[
11.3873667191,
-8.6401999572,
-20.7106214804
],
[
9.5826085455,
-7.5862800145,
-20.5463468363
],
[
9.9254852976,
-6.6548020012,
-20.9240219502
],
[
8.1802471287,
-7.6995432514,
-20.3280912225
],
[
7.4898861459,
-6.5182793971,
-20.6154925776
],
[
6.5696065929,
-6.5552614373,
-20.274309966
],
[
8.5965625412,
-9.9672078495,
-19.6192707178
],
[
8.1290847988,
-10.8736326664,
-19.2770484739
],
[
7.7054996787,
-8.9096095652,
-19.8497543427
],
[
6.6531271924,
-9.1252451569,
-19.6662806857
],
[
12.6123026654,
-12.6209409527,
-18.9322249027
],
[
12.1307576006,
-13.6665080934,
-19.4262438664
],
[
13.9962320411,
-12.2788140705,
-18.9930016517
],
[
14.0685838003,
-11.4479978172,
-18.4460995455
],
[
15.0496615492,
-13.2614584921,
-19.0635058042
],
[
14.5021207798,
-14.0002674738,
-19.6203398143
],
[
16.3031306887,
-12.618218232,
-19.7687651347
],
[
17.1383409252,
-13.2754324516,
-19.5460455178
],
[
16.0252144383,
-12.5832475577,
-20.8243916461
],
[
16.6306140176,
-11.2964381262,
-19.1121544919
],
[
15.9286538612,
-10.2485009224,
-19.6992099307
],
[
17.3166592283,
-11.0743475804,
-18.1564037876
],
[
15.5511219908,
-13.7354613798,
-17.6649724866
],
[
15.5058744327,
-13.0244602941,
-16.6948987367
],
[
16.2184513884,
-14.9707557477,
-17.6261699182
],
[
16.2930409762,
-16.0392925319,
-18.7197636667
],
[
15.3353777747,
-16.2765780909,
-19.1695680789
],
[
16.9384570362,
-15.7042062739,
-19.5606712627
],
[
17.1577121167,
-15.2767230197,
-16.5687065152
],
[
16.6894643691,
-15.5202367606,
-15.5885073205
],
[
17.9338095906,
-16.4802132258,
-17.0992339871
],
[
18.3981727689,
-16.9514451067,
-16.2211329376
],
[
18.7171584755,
-16.1385633151,
-17.7556427104
],
[
16.8833935449,
-17.2359310575,
-17.9639372735
],
[
16.0442172505,
-17.675043233,
-17.4638284842
],
[
17.3465508208,
-18.0290334901,
-18.5687669877
],
[
18.0961350858,
-14.0793392328,
-16.3965169058
],
[
18.6919529983,
-13.6494964065,
-17.3543417467
],
[
18.1909747213,
-13.6274527798,
-15.1046296412
],
[
17.7612231248,
-14.0103898849,
-14.3074895613
],
[
19.3116524444,
-12.700973981,
-14.7291537367
],
[
19.8683839227,
-12.5021317493,
-15.6589067106
],
[
18.9885531519,
-11.2825032938,
-14.1754790417
],
[
19.9220499442,
-10.674186463,
-14.2431054932
],
[
18.1804049188,
-10.8482093467,
-14.7605691693
],
[
18.4836810024,
-11.0924845973,
-12.7633726892
],
[
17.6043818519,
-11.7855049075,
-12.6116391865
],
[
19.2384583455,
-11.370148092,
-12.0057398896
],
[
17.9098779711,
-9.5824508299,
-12.5619160886
],
[
16.9540411378,
-9.3684735833,
-13.3430464227
],
[
18.4986235996,
-8.9199032966,
-11.675423216
],
[
20.1950059566,
-13.6119740386,
-13.8546581175
],
[
19.9996050169,
-14.773198656,
-13.5895503582
],
[
21.3169862076,
-12.9392997376,
-13.3655927954
],
[
21.4945297577,
-11.9402858139,
-13.6149329823
],
[
22.5324157332,
-13.6523597539,
-12.855625773
],
[
22.0885191017,
-14.548645184,
-12.3738371653
],
[
23.4018938781,
-14.0101525626,
-14.0742044414
],
[
23.6134972099,
-13.050253401,
-14.5261158466
],
[
22.5522389097,
-14.8837485714,
-14.8703102511
],
[
22.8938135491,
-14.9156165659,
-15.7800204648
],
[
24.7640470088,
-14.6817705481,
-13.7432102874
],
[
24.6617645928,
-15.6416173301,
-13.1824972541
],
[
25.2698365242,
-14.9064613084,
-14.6769400164
],
[
25.2681146399,
-13.9766100915,
-13.0738781325
],
[
23.233082675,
-12.7075255741,
-11.8661366455
],
[
24.0288144369,
-11.8561770805,
-12.214442425
],
[
22.99251609,
-13.033504618,
-10.5542789117
],
[
22.533052339,
-13.9200879272,
-10.4777701037
],
[
23.9894950865,
-12.7301896297,
-9.5139761869
],
[
23.4718581865,
-12.2845647317,
-8.6359071645
],
[
24.711185569,
-12.0114682538,
-9.853626708
],
[
24.7698281209,
-14.0257207259,
-9.1987239094
],
[
25.6021773979,
-14.4659787913,
-9.9577440132
],
[
24.4176975586,
-14.6006687889,
-8.0123311833
],
[
23.8868604149,
-14.0365476212,
-7.3748832419
],
[
25.3290460806,
-15.4339155744,
-7.2533254078
],
[
26.3373854465,
-15.0184854487,
-7.3122887481
],
[
24.8120562366,
-15.3401999864,
-5.8237285133
],
[
23.8054406296,
-15.7024424058,
-5.8973420818
],
[
24.8345908655,
-13.9174158762,
-5.5649523636
],
[
24.6180897045,
-13.7332334956,
-4.6326072269
],
[
25.5636640206,
-16.1217583359,
-4.7890046809
],
[
26.6279705121,
-15.8489313339,
-4.7474733622
],
[
25.1335789919,
-15.8329669039,
-3.8183852868
],
[
25.4437330988,
-17.1947300698,
-4.952845692
],
[
25.4831839384,
-16.8662482241,
-7.7606031028
],
[
24.5557833799,
-17.6165321698,
-7.9915860901
],
[
26.8247344673,
-17.1786344581,
-8.0414061028
],
[
27.4433960893,
-16.4507963456,
-7.710907008
],
[
27.3996841054,
-18.5212542968,
-7.9831822288
],
[
26.6752709715,
-19.2098122239,
-8.466723335
],
[
28.7071504341,
-18.5215013237,
-8.8463580004
],
[
29.1250509674,
-19.5177314689,
-8.9378411895
],
[
28.5071651147,
-18.0817977669,
-9.8075040675
],
[
29.8747656346,
-17.6874642568,
-8.2925527346
],
[
30.8999657597,
-18.1824359432,
-7.5787825627
],
[
31.0023662471,
-19.1810826741,
-7.1922826784
],
[
31.8580298625,
-17.1413420679,
-7.3854991389
],
[
32.7182473385,
-17.2702790751,
-6.8148207713
],
[
31.2899207687,
-15.995872567,
-7.8701460112
],
[
30.0233140896,
-16.2874129721,
-8.3860490984
],
[
29.2402187343,
-15.2617777649,
-8.8793343076
],
[
28.2530391256,
-15.4831421007,
-9.2925113779
],
[
29.7787246276,
-14.0041012796,
-8.8433108579
],
[
29.2103595717,
-13.1938900264,
-9.2950995165
],
[
31.7894994644,
-14.6726549848,
-7.7463513484
],
[
32.7950394924,
-14.3856967524,
-7.4431279577
],
[
31.0427696592,
-13.6665103491,
-8.2737816071
],
[
31.4776116677,
-12.6781390047,
-8.3372276591
],
[
27.7526123258,
-18.8895055177,
-6.5128156082
],
[
27.5940681721,
-18.0509576773,
-5.6574274593
],
[
29.0616568909,
-22.0492268741,
-4.9869404962
],
[
29.214713099,
-22.5719796312,
-6.1409769
],
[
29.4433951253,
-22.472213131,
-3.8872874909
],
[
28.1626289221,
-20.1411012623,
-6.2550189408
],
[
28.2168052385,
-20.8148281546,
-6.999286552
],
[
28.1684101721,
-20.7509324911,
-4.9472123369
],
[
28.6204828453,
-20.1698179104,
-4.16188871
],
[
26.6974523451,
-21.2060429157,
-4.6558319681
],
[
26.5717326924,
-22.1956749385,
-5.1372863129
],
[
26.6299407663,
-21.4078147751,
-3.5663254609
],
[
25.5023352301,
-20.3149973101,
-5.1182449185
],
[
24.9680425371,
-20.5670880047,
-6.4277685255
],
[
25.4621745048,
-21.2308044125,
-7.1013402686
],
[
23.7968510134,
-19.9640517043,
-6.9279639088
],
[
23.4802916201,
-20.0370961327,
-7.9529876399
],
[
23.1027565219,
-19.1841820477,
-6.0493119572
],
[
22.0271721139,
-18.581041502,
-6.6234853851
],
[
21.7459772756,
-17.9109706432,
-6.0142418463
],
[
24.7918394486,
-19.4264836291,
-4.3180530318
],
[
25.1530405327,
-19.2553680513,
-3.323831913
],
[
23.5561510508,
-18.8976131251,
-4.7572213327
],
[
22.9927004344,
-18.2376039913,
-4.0659165925
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_26271",
"chig_aimd_test_102148"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885813896070825341121707
|
4885813896070825341121707835791855738672899768137667756512883763553562255615562198695803433976181306406763531299910300390665864144074212103576748287852921
| 2025-04-16T16:34:13
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.645223
|
[
[
1.2346236704341729,
0.4191139281682274,
-0.5667818288131468
],
[
-0.505160926780376,
0.822844794502179,
0.01463167927426217
],
[
-0.2579711287591891,
-0.4495554635397259,
0.4182444100969276
],
[
-0.43102029189229807,
0.020764967858115605,
0.1996346791155
],
[
0.5598171752423383,
-0.3290733157935389,
-1.8147456390644299
],
[
-0.43902720413402774,
-0.39830772417573046,
-0.07644867743927884
],
[
1.1192992776405883,
1.5194382274136304,
1.1805561130974618
],
[
-0.3223692656666857,
-0.6000488584524856,
0.07769024862827405
],
[
-0.4729449777433076,
-0.2212805121928876,
-0.08279635637020245
],
[
0.05122815532947377,
0.9640257673904724,
1.574446844276638
],
[
1.2447594790672118,
0.14924644675388596,
0.0670725453967137
],
[
-0.7083708690885387,
-0.5930226200728267,
-0.300685350254557
],
[
-0.20774198504482794,
-0.07031116292717582,
-0.2914471744968582
],
[
-0.25081623222526844,
-0.4817058412998916,
-0.3166390919976744
],
[
0.9548870982291874,
1.826996343830669,
0.5151327541589551
],
[
-0.5817111054106645,
-0.18077178714048767,
-0.04190964339681524
],
[
-0.22029700018325446,
-0.27535129407884246,
-0.05184648237524407
],
[
-1.4097434431697269,
-0.013835471398050584,
-0.5089432250824665
],
[
-0.32404885853651516,
-0.5416816000775396,
-0.5076776779412452
],
[
0.5783401697945203,
-0.9681670845563524,
0.2656529356875312
],
[
-0.04692521069402477,
-0.10705049059559954,
-0.20085545536329538
],
[
1.3820928354424018,
0.43522127818545236,
0.49565353245390664
],
[
-0.02012826224222445,
-0.042499080114043464,
-0.31901826239080433
],
[
-1.2056781844126307,
-1.1700667768583328,
0.8779151295098283
],
[
0.13626633534298674,
0.2765517869594953,
-0.49829610090033666
],
[
0.5572735691646018,
-0.9770071278039901,
-0.3356805505300559
],
[
0.053729809613376554,
-0.1675381608516924,
-0.1026877543816392
],
[
0.12096151984922397,
-0.07257716932924618,
0.13753592065389403
],
[
-0.42866874377712155,
0.3865019146864356,
0.5329495969169732
],
[
0.26870463820739193,
0.32170033360632594,
-0.391924425540501
],
[
-0.05015308789042307,
-0.002949863907664543,
0.31373348740937856
],
[
-0.8092222086615515,
0.3795826986880106,
-0.977309095275841
],
[
0.002367793312633111,
0.009417128716749447,
0.44918760913889416
],
[
1.056041063789593,
1.0663387148621506,
2.647808341672422
],
[
-0.0007218337159297874,
-0.3455652470505849,
-0.5964502533328914
],
[
-0.7142935823616426,
0.4727762263328775,
0.5449604605267931
],
[
0.5098591929897099,
-0.41124185106538713,
-0.6652712173581058
],
[
-0.04389164456294928,
0.22887169704235275,
0.29262556084750485
],
[
0.03532576691406151,
-0.48298153556696133,
-0.6240233793596506
],
[
-0.4628600326330254,
0.2247088475067116,
0.08435342181104137
],
[
0.6173314573475486,
-0.8385101282071014,
-1.1336250247440558
],
[
-0.03592766100381169,
0.02112686568654668,
0.2727132726550172
],
[
0.5183214578440327,
0.9797589798978326,
0.02489288613751727
],
[
-0.2458732485791403,
-0.38014463829966116,
0.3510927911335656
],
[
-0.6858359094150822,
0.5637073041038274,
0.5751088884537303
],
[
0.1289194107790307,
-0.6006956785405619,
-0.8162555138381609
],
[
-1.112589684554402,
-0.11739199553787394,
0.1006476351372343
],
[
0.2277700141466316,
-0.21796216802251273,
-0.19372991991489502
],
[
0.3658105400218229,
0.580563764530333,
-0.44022840178957856
],
[
0.18073200953639723,
-0.2314869643051845,
-0.32887160867349463
],
[
-0.45171017809409525,
-0.12520475998259692,
0.18336281450064887
],
[
1.0721455838226714,
0.39285611346545063,
0.498588634184653
],
[
0.10773207867159929,
-0.7604357990285092,
-0.18668841322653787
],
[
-1.296868749960709,
-0.5361380339304677,
-0.353543709788226
],
[
-0.6071785327527003,
1.1870963479593095,
1.4273015383003165
],
[
1.1381658104990506,
-0.4432171017873771,
-1.648933703234797
],
[
-0.04304917733049626,
0.9348524785296887,
-0.13315743993197998
],
[
-1.1725029115669663,
0.035355963389132744,
0.18634082586601702
],
[
0.31372546821391717,
0.26962146871557235,
0.05927681800078058
],
[
0.3426508749537119,
-0.03267777251725828,
0.4888158308834562
],
[
0.0627448139097351,
-0.0004986432066193248,
-0.4705374013843069
],
[
0.46261258861535137,
0.021039174273944552,
0.4577397831337801
],
[
0.23610488889728132,
0.23647935566491707,
-0.2624880555709179
],
[
0.25962604090189445,
-0.04207619884839318,
-0.055951137640733506
],
[
0.07512320810489331,
0.16616477770879517,
0.18252058128611567
],
[
1.6279484891393388,
-0.723304159365495,
0.5672230587163933
],
[
-0.7239403398016359,
-0.22614707266136633,
-0.2003315409424752
],
[
-0.4339635597599903,
-0.020306981183355288,
-0.07078391722113156
],
[
-0.2028677047061341,
0.25916695216600016,
-1.210686018233932
],
[
0.06835371731579017,
-0.39724616718984085,
1.1606317212804704
],
[
0.2838492575504906,
0.753047480504133,
-0.2903028459169597
],
[
-1.3837543762787428,
-0.9243537135453022,
0.516189127375807
],
[
0.18116550868487424,
1.2204761252555016,
-0.4309995867486721
],
[
-0.2612802591542562,
-0.5787700443863788,
0.4441575136826862
],
[
0.9376931839623165,
-0.8941766401922973,
-1.2396029785595049
],
[
-0.8363950742478625,
-0.0664479624532964,
0.4999007699398866
],
[
-0.06048115040800144,
0.6749535999446822,
0.2715892437690928
],
[
-0.7042301886690916,
-0.5194008355666296,
-0.12691980928841612
],
[
0.4578029407607426,
-0.2939849246843223,
0.05267000504074692
],
[
0.2824278054941814,
0.35829194426571637,
-0.01970821912413651
],
[
-0.05738258716026814,
3.1810222536664043,
0.5559828406067535
],
[
0.4811608135646551,
-3.0526322567293094,
0.019825100190526974
],
[
0.2992462543355496,
0.23241226571783427,
-0.673047594737437
],
[
-0.5634107707457655,
1.4000769493114504,
0.2297679258101741
],
[
0.42607140337540267,
-0.289426105943809,
-0.11195213198294086
],
[
0.04339208161148233,
-1.6051577886966095,
-0.23705586697378372
],
[
0.3487647237233895,
0.8912073908932289,
0.02455591938096173
],
[
0.006160665959332551,
-0.39007470436410857,
-0.31239539471301636
],
[
0.39094067679180944,
0.05118483752406158,
0.44400357887194636
],
[
-1.0944853589453136,
0.6983893653410895,
-0.1329123061609795
],
[
0.6240793803920889,
-0.03513879475954948,
0.37738116422284773
],
[
-0.010240866352201889,
-0.5544129286705726,
0.19065630678700746
],
[
-0.21490479737094306,
-0.310033318512587,
0.11653851313635827
],
[
-0.04805688597942197,
0.5435787534209111,
-0.6748139783229912
],
[
0.03216554266559699,
-0.14937755121175136,
0.37556489128215653
],
[
-0.07665464586237448,
-0.3565375799493692,
0.30542209880600646
],
[
0.07583101979360474,
0.0108666901348219,
0.22451514325529714
],
[
-1.2312298092253031,
2.5301485452789896,
1.7151182077697442
],
[
0.3111324027209427,
-1.312516077891499,
-2.118947435100758
],
[
0.9204836721289762,
-1.9686963167634663,
0.37129886705526544
],
[
-0.1717816023493219,
-0.18161422988269327,
-0.10534147133292335
],
[
-0.28935166103392357,
0.31915859150853204,
-0.03183079635814103
],
[
0.02705267561538012,
-0.38565908282140987,
-0.3295917389566593
],
[
-0.02196727573821625,
-0.003998321332322015,
0.0823067201323572
],
[
-0.016652815855776458,
-0.2086334300509862,
1.148348460811992
],
[
-0.4366426486076036,
1.1048545677996995,
-1.4694515208219148
],
[
0.24210540224416746,
-0.5261684215587111,
1.0871948571902794
],
[
-0.1783470975408162,
0.42025540771600917,
-0.7748156614153633
],
[
-0.7127229520448706,
1.1546106252411956,
-0.3835279823078325
],
[
0.6195599147580438,
-0.7779114980822169,
-0.35239156881939987
],
[
0.31492697335813014,
2.307728395749154,
0.47772314474542477
],
[
-0.8183283983124777,
-0.7512513521525156,
0.665291421812229
],
[
0.5531292369771502,
0.0488475645019934,
-1.3620587218746831
],
[
0.2904398198707906,
-0.09776465409527907,
0.6536688674021153
],
[
0.1787602806684874,
-1.3107083574894351,
-0.18686153750670212
],
[
-0.3417384662957605,
0.11499662348550513,
0.29655921704207855
],
[
0.5248315098365024,
0.12236694984144213,
-0.08993954928699403
],
[
-0.22103621653257666,
-0.004266492262730757,
0.12112928892861863
],
[
0.19382613937587717,
-0.016054864695861207,
0.2004464165297157
],
[
-0.7905127263175287,
-0.35974075192839594,
0.4544249492322023
],
[
0.6277669422537353,
-1.2386763356255241,
0.0773322991719551
],
[
-0.2085408487523155,
0.20678299049400276,
-0.17454003959858228
],
[
0.8884674410596336,
0.7303146940542792,
-0.5925890637804391
],
[
-0.6172730127326455,
-0.2340829577432951,
-0.32167735086968974
],
[
1.1656307848720564,
0.7864107568158398,
1.1669291271757143
],
[
0.030102533203268403,
0.3330722303340762,
0.09139669723949008
],
[
-0.04982184640948705,
-0.5311468698042449,
-0.23114008444070022
],
[
-0.6140224140289168,
-1.3578222764244003,
0.8078408498614105
],
[
0.3303579870968581,
0.63020395044786,
-0.7843198883364996
],
[
-0.05600326649294039,
-0.1203084737960252,
-0.016661858199352356
],
[
0.051560716562631975,
-0.9574671811698896,
1.172745675226244
],
[
-0.029259861885420214,
0.029045147722856338,
0.2077226459127804
],
[
0.7556778936244257,
-0.16524906558858038,
-0.8127117451036828
],
[
-0.366761869125205,
0.9613697184234059,
-0.3299612450886228
],
[
-0.5262537020425114,
-0.14314502270306706,
-0.17555413176382956
],
[
-0.22146062435698288,
0.1455447757885858,
0.2839792898797467
],
[
0.38520030973759345,
0.1132236683502261,
0.4886022677625212
],
[
0.3289415718681019,
-0.37677104685224105,
-0.17024569920339416
],
[
0.08932803325114563,
0.6331535667319117,
-0.4476022030395108
],
[
-0.08126477439237535,
-0.02093435601497869,
0.5211202468576286
],
[
0.05516487008383662,
-0.32538391172105846,
-0.14043180533510202
],
[
-0.7275972371523716,
0.4248648940572999,
-0.16897192333903913
],
[
0.3525797627651444,
-1.7451203554488302,
0.2729800313144913
],
[
-1.1646195689503118,
1.1297412633468962,
-0.1531225182133549
],
[
-1.7538734066164865,
-0.9312173475666339,
0.9174607646978065
],
[
1.5172700105695158,
0.2565566210485932,
-1.289830432446794
],
[
0.18375153187114557,
0.07098529236226629,
-0.02045131853824434
],
[
-1.569279440166551,
0.9188471167872829,
-0.8796288509000095
],
[
0.6485180540740874,
-0.16717669840543772,
0.5516243956283692
],
[
0.7162381297760527,
0.6481254536388049,
0.01212468611642141
],
[
0.24395867994871326,
0.3370329618577442,
-0.19643017105741942
],
[
0.29957053242280196,
-0.20388850447803641,
-0.5934228342539187
],
[
-0.023166693769121102,
-0.23997781199938722,
0.038910545928416806
],
[
-0.2501855049508868,
0.04839916984080667,
-0.11740576449920227
],
[
0.18595267993462686,
0.2772090671043595,
1.3054983185797253
],
[
-0.42041482834217153,
0.2504651726918909,
0.8516548113595375
],
[
0.2133907667371017,
-0.06701191842865141,
0.5059515318322053
],
[
-0.4246993671961137,
0.9098060249351427,
-0.022974750094382424
],
[
-0.2792886238105295,
0.2569017484998175,
0.5263777777993668
],
[
0.1819289948693915,
-0.6560891460361121,
-0.3807328151297165
],
[
0.41846625364262985,
-0.0942067027864052,
-1.3984600460327437
],
[
-0.14653501989512133,
0.2315718719929963,
-0.18715115100929805
],
[
0.2220208850261158,
-0.26364967698663494,
-0.07220616384991276
],
[
-0.035445706540241116,
0.13055095650455695,
0.04427952654389502
],
[
-0.2552437669127686,
-0.8433176889484021,
-0.04972272077247748
],
[
0.12357117068198026,
0.1855095125806954,
0.31807964372583425
]
] |
[] | null | null | null | null | null | null | 3.295331
| 0.963834
| null |
CO_1238541816174507979289797
|
12385418161745079792897979939199652913397660256942437637767675171928615862883788895352925052373943062803422368569769185470093546845938265002119924040831697
|
9806316229145681950149515893878074004274264187874269888850699347548389180290576767761621216238029118272161422776850189554290866077566892892753299030783327
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.9424235433,
-16.4840965464,
-16.8628332376
],
[
14.6794312743,
-16.9664409395,
-16.294591045
],
[
14.4197109259,
-15.9407191187,
-17.6707917746
],
[
13.3833584067,
-17.2187594171,
-17.2935821565
],
[
13.180045632,
-15.3188485096,
-16.2093262754
],
[
12.2293168138,
-15.2958225228,
-16.724134194
],
[
13.0354855743,
-15.4352721223,
-14.7395831683
],
[
12.8257555282,
-16.4411886002,
-14.4170235214
],
[
14.0091659979,
-15.1484434737,
-14.270715921
],
[
11.9379316986,
-14.4561667868,
-14.3821244839
],
[
12.0668473086,
-13.3514729961,
-13.4985799053
],
[
13.0439697844,
-13.0685058068,
-13.0344477931
],
[
11.0172072922,
-12.4762063067,
-13.2783157853
],
[
11.1873235015,
-11.5912234478,
-12.6405118749
],
[
9.7883032304,
-12.6738421735,
-13.9609709626
],
[
8.8270596573,
-11.7092045188,
-13.904441798
],
[
9.2084969843,
-10.9218198705,
-13.4763491703
],
[
10.7066720963,
-14.6056266802,
-14.9608781091
],
[
10.573912788,
-15.4631954574,
-15.5871067342
],
[
9.6250419221,
-13.7190218831,
-14.8291722558
],
[
8.6800241216,
-13.8423475281,
-15.3348721467
],
[
13.8917446396,
-14.0882495551,
-16.8760273116
],
[
14.3333075451,
-14.2719126326,
-18.0190050823
],
[
14.1085930536,
-12.9944861731,
-16.1517034969
],
[
13.7255260196,
-13.0208128373,
-15.1991428568
],
[
14.9765185085,
-11.8563539982,
-16.4334344286
],
[
15.5704213463,
-12.1115250203,
-17.3110651332
],
[
14.1615074045,
-10.5839415167,
-16.6606809091
],
[
14.1161501082,
-10.1259529732,
-15.6870568056
],
[
14.7598292759,
-9.9171842544,
-17.2649508321
],
[
12.7879420279,
-10.7838096903,
-17.2650358381
],
[
11.6585432477,
-10.2124673175,
-16.6862336258
],
[
11.7758489851,
-9.5232070252,
-15.8648771283
],
[
10.3740012952,
-10.3481549069,
-17.2643722629
],
[
9.568465307,
-9.844796725,
-16.7119116471
],
[
10.1504084743,
-11.1523134907,
-18.3479617263
],
[
8.8122629112,
-11.2685008523,
-18.6706245138
],
[
8.7380143994,
-11.8094534688,
-19.4805663625
],
[
12.5591235762,
-11.5392458928,
-18.4060112236
],
[
13.4088810875,
-12.0406376475,
-18.8980281888
],
[
11.2668117927,
-11.7168424838,
-18.9320030322
],
[
11.1692399245,
-12.2989451527,
-19.855970979
],
[
15.8536133247,
-11.8567704297,
-15.1350435869
],
[
15.4823871464,
-11.0867442921,
-14.2479717491
],
[
16.8932780797,
-12.7075312886,
-15.0490145029
],
[
17.2004813888,
-13.1588878573,
-15.8782967538
],
[
17.9940939054,
-12.6078186963,
-14.0225355201
],
[
17.5011065458,
-12.5434670868,
-13.0441904141
],
[
18.9270960121,
-13.7884330716,
-14.1769534096
],
[
19.2835167628,
-13.6882032585,
-15.2054145398
],
[
19.8536013135,
-13.6226570243,
-13.6019173723
],
[
18.3112629745,
-15.2007297617,
-13.9966902613
],
[
17.0571226681,
-15.2660519236,
-14.0629247127
],
[
19.23039937,
-16.0465480484,
-13.8077574724
],
[
18.5807871334,
-11.281540942,
-14.4515211996
],
[
19.1451681002,
-11.1204200375,
-15.5049621816
],
[
18.2287064423,
-10.176871802,
-13.7200032747
],
[
17.3922671492,
-10.01505727,
-12.5371072664
],
[
16.7185764005,
-10.869159584,
-12.389848025
],
[
18.0108029247,
-9.8709246902,
-11.6617412048
],
[
18.4194447978,
-8.8681780218,
-14.3927860362
],
[
18.0177304247,
-8.9495031014,
-15.4267046114
],
[
17.5862065937,
-7.8647405984,
-13.5602213219
],
[
17.0897925872,
-7.1123568065,
-14.1843681891
],
[
18.2616392298,
-7.3496403989,
-12.8788666227
],
[
16.5764554828,
-8.6986016978,
-12.7844969497
],
[
15.7095211565,
-8.8946757071,
-13.3806580442
],
[
16.3570528152,
-8.2323176082,
-11.8214574792
],
[
19.9160686338,
-8.4492777198,
-14.5083738533
],
[
20.2721944873,
-7.83200746,
-15.5161228205
],
[
20.6534326313,
-8.7566901104,
-13.4015199782
],
[
20.3345978733,
-9.5055519296,
-12.8406359604
],
[
22.094828505,
-8.8188883049,
-13.2493199679
],
[
22.5842607112,
-8.2407657433,
-14.0687959141
],
[
22.5588975161,
-8.1368339041,
-11.9161557529
],
[
22.0283557586,
-8.5452622809,
-11.0741750098
],
[
23.5753599999,
-8.5536090928,
-11.8070637215
],
[
22.592849849,
-6.6187524719,
-12.04862375
],
[
21.5947815913,
-6.2043498844,
-12.3167593079
],
[
22.8192020101,
-6.2181580875,
-11.0583212756
],
[
23.6387050829,
-6.1745986745,
-13.1151528357
],
[
23.5808055833,
-4.9011805829,
-13.3552262217
],
[
24.4325347653,
-7.0697949347,
-13.4983264303
],
[
22.4779707459,
-10.3127191067,
-13.2991117704
],
[
21.6387871417,
-11.200987666,
-13.1662754862
],
[
23.8063839688,
-10.4628872433,
-13.4888620947
],
[
24.3913144472,
-9.6537865002,
-13.440623347
],
[
24.3692997336,
-11.7890618706,
-13.5452513914
],
[
23.4694811204,
-12.4208379501,
-13.6841915757
],
[
25.2084739564,
-12.0555317494,
-14.9008708189
],
[
24.5271129488,
-12.6716718243,
-15.5282296884
],
[
26.4307815846,
-12.7613767197,
-14.7403835476
],
[
27.1274815001,
-12.0834463317,
-14.660111067
],
[
25.4973315917,
-10.796180918,
-15.7147925026
],
[
25.8378434488,
-11.0716358193,
-16.7282645301
],
[
24.6571287627,
-10.1067609304,
-15.871938567
],
[
26.2914703663,
-10.1888382829,
-15.2662700978
],
[
24.9521536191,
-12.2177651882,
-12.1428046052
],
[
24.7928270726,
-11.50466614,
-11.1247403882
],
[
25.4221351798,
-13.4735921161,
-12.1154771606
],
[
25.8648023337,
-13.7557913649,
-12.9847526735
],
[
25.914001618,
-14.1572437872,
-10.8884661203
],
[
25.8099992858,
-13.4285673048,
-10.0595943687
],
[
26.9753306845,
-14.397458601,
-11.0076302595
],
[
25.1758298026,
-15.4608713494,
-10.4288122341
],
[
25.5799484738,
-16.0520764234,
-9.4014585721
],
[
24.041391379,
-15.7837690944,
-11.087842215
],
[
23.8508320072,
-15.3855706952,
-11.9791376063
],
[
23.0137727434,
-16.6731531748,
-10.5351288177
],
[
22.5923866161,
-16.1534813573,
-9.629535948
],
[
21.8006710417,
-16.6880000687,
-11.5289633542
],
[
21.1599369766,
-17.5037814621,
-11.2871695605
],
[
22.2916121208,
-16.875136589,
-12.8185840417
],
[
21.5595258373,
-16.6908192665,
-13.4566936674
],
[
21.0345762173,
-15.3156439456,
-11.4050134066
],
[
20.5859815611,
-15.2737761861,
-10.4192135559
],
[
21.6631864488,
-14.4397563411,
-11.5217820288
],
[
20.2718740183,
-15.3031216272,
-12.1829153493
],
[
23.4989193534,
-18.0876848218,
-10.2672224541
],
[
24.4268991894,
-18.5729287882,
-10.9054862496
],
[
22.7517077333,
-18.6120313625,
-9.2360734247
],
[
22.0008909996,
-18.0445134915,
-8.8765518653
],
[
22.6266501618,
-20.0199951327,
-8.7408456436
],
[
23.0662864291,
-20.6517305495,
-9.5173836758
],
[
23.4908144168,
-20.2404012392,
-7.5246631356
],
[
23.127107128,
-19.5966684012,
-6.7197118735
],
[
23.3713924647,
-21.224864374,
-7.0859510059
],
[
24.9689655668,
-20.0154022044,
-7.8143030866
],
[
25.5584968304,
-18.9313736932,
-8.3603711675
],
[
25.1830554805,
-17.9390974347,
-8.5622166072
],
[
26.8601146173,
-19.2122285628,
-8.7330086249
],
[
27.4273767179,
-18.6160618239,
-9.3171311575
],
[
27.1782882809,
-20.4796412162,
-8.2339113627
],
[
26.0091829829,
-21.0314810444,
-7.6681334675
],
[
26.0907773602,
-22.3120043672,
-7.121068084
],
[
25.2060690849,
-22.8327863203,
-6.77771185
],
[
27.2881785503,
-22.9892297125,
-7.0829104868
],
[
27.2793992864,
-23.9079173026,
-6.513812631
],
[
28.3808025693,
-21.2235099022,
-8.292368664
],
[
29.2045932349,
-20.8484359867,
-8.9154028172
],
[
28.4660808765,
-22.4429004373,
-7.6336281883
],
[
29.4242997086,
-23.0023612911,
-7.5802905744
],
[
21.1437563979,
-20.2354953244,
-8.4112605178
],
[
20.3387351947,
-19.4495367864,
-8.8654658902
],
[
19.625372686,
-21.8928806695,
-5.5518584135
],
[
18.5424402927,
-21.9627340395,
-4.8798360029
],
[
20.8035269627,
-22.1045282491,
-5.1888376129
],
[
20.8200482606,
-21.3360347431,
-7.6597972559
],
[
21.4733606036,
-21.7911074509,
-7.0529115516
],
[
19.4410994872,
-21.546709331,
-7.1008148128
],
[
18.8787003478,
-20.6117067579,
-7.1098407029
],
[
18.6401301306,
-22.5601828354,
-7.9319138617
],
[
19.1014844136,
-23.5388246817,
-7.7821368131
],
[
17.64920531,
-22.610562916,
-7.4793290106
],
[
18.6454687046,
-22.3216414567,
-9.4855401642
],
[
18.498909833,
-21.044307,
-10.0560954669
],
[
18.1610924063,
-20.1905643438,
-9.4868239035
],
[
18.7996459017,
-20.7990536197,
-11.368467146
],
[
18.8117931273,
-19.8382585787,
-11.8767621368
],
[
19.0839567044,
-21.84251845,
-12.1877619188
],
[
19.2157200045,
-21.5072486478,
-13.4921032358
],
[
19.7183705729,
-22.2278737579,
-13.9066254395
],
[
18.9825945105,
-23.3583313886,
-10.3477702197
],
[
19.1233474289,
-24.3693044221,
-9.9617873234
],
[
19.1818709138,
-23.130168829,
-11.7121924216
],
[
19.3344873783,
-23.9561608358,
-12.420363208
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_32273",
"chig_aimd_train_dir2_file234_ix193_46593"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885806466622764824856829
|
4885806466622764824856829548704897536026526565937256816788538709959297401009813615829738432745655963749802704666159891336783524178931354096168283990011633
| 2025-04-16T19:49:42
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.036756
|
[
[
1.17041542274177,
1.2834087684784086,
-0.7127785639544886
],
[
0.15026584513940802,
-0.6203131259231984,
0.27916259699729623
],
[
1.7713092083360051,
-0.666738754617786,
0.3398282623716517
],
[
-0.5803713092815371,
-0.406861947187984,
0.2676633890788923
],
[
-1.246995370628369,
1.036570277614212,
0.4540615602198171
],
[
0.5882939533030265,
-1.1488207742814942,
-0.5055295485422938
],
[
-1.5089500911966252,
0.2994541846995775,
0.9313295564380438
],
[
0.13349535092363057,
0.1716846155272539,
0.4995227956245923
],
[
-0.0965253686627099,
0.06984401417874109,
0.08404095346532357
],
[
0.13957473375176974,
-0.2765521189384048,
-0.2159342122676607
],
[
0.3264096775709102,
0.19448196643272764,
-0.4461514388781761
],
[
0.253567091103521,
-0.5965515558807828,
0.3641462589989094
],
[
-1.8598066249133114,
-0.670632916206684,
1.6457022967216313
],
[
0.4214810493596257,
-0.12687662481879544,
-0.219505815528903
],
[
0.32558678348842457,
-0.8059511551589483,
0.2753212989680278
],
[
-0.49991968185317354,
1.2983916651120873,
-0.6574078968792882
],
[
0.1799820664587043,
-0.47304060399607445,
0.2770800606443566
],
[
0.20810425839038613,
0.5840351863527881,
0.5932483004239584
],
[
-0.31303138739059366,
0.2239878899974118,
-0.3530513687386099
],
[
2.19922640084252,
0.5548786841960427,
-1.892037795999722
],
[
-0.2006256633717354,
-0.36291633700427123,
0.6537131784231173
],
[
-0.23493546053491393,
0.09861722219422432,
-0.3943302386016873
],
[
-0.17835484734355594,
-0.4860005708178998,
0.18584872427659796
],
[
0.23231049785524174,
-0.19303380095875824,
1.2897100220636362
],
[
-0.33665594810437655,
-0.5955306663113066,
-0.6331964491551476
],
[
-1.3206994859041215,
-0.01697284624567044,
-0.39963847796128193
],
[
0.8472640691870807,
0.2702411263981192,
0.5310675513351224
],
[
1.8914020346189258,
-0.5466176693104791,
-1.6928538136286664
],
[
-0.6555510000604012,
0.07966410542657099,
0.038460227422238154
],
[
0.5758556341935654,
0.5314035901834145,
0.2007546262935207
],
[
-1.4950764966467545,
-0.4928449092454016,
-0.17204918551379256
],
[
0.15062355513552994,
1.9194476020087015,
0.3752776968717782
],
[
-0.706614194525518,
-0.43492244002299424,
0.3324116440058101
],
[
0.5113977383612207,
-0.873624541564773,
-0.9526267436319943
],
[
-0.5859573551233317,
0.13322219486730216,
0.007812780771554588
],
[
1.0756084585487762,
0.14186895564000876,
1.5933430457092828
],
[
0.20141128873992212,
0.16021005840344946,
-0.5557325774894875
],
[
-0.3617383152861973,
0.1473548663023723,
0.4303806528889935
],
[
0.7604231947145028,
-0.817296594256067,
-0.30997449021714085
],
[
-0.0377649003174347,
0.45759176407836194,
0.44898388837628417
],
[
0.4193024377660498,
-0.274700846713009,
-0.9077818297938394
],
[
-0.44052026567379876,
0.619654300171608,
0.29104838347125533
],
[
1.1424504255448737,
-0.3319470993870179,
2.7964002865639572
],
[
-1.7722830140442434,
0.9035864136714042,
-2.774695004771522
],
[
0.9120814219865302,
-1.0412645410286616,
-1.0144783846125587
],
[
-0.3282274063207538,
0.44336714264877686,
0.3766461166578645
],
[
-0.5102600901765911,
-2.341740758857393,
1.4169515760592657
],
[
0.01316626178155332,
0.5890310553276545,
-0.15659330601051552
],
[
1.4671546703137857,
1.0462435253384998,
0.7596833633878565
],
[
-0.41647003996957527,
0.39823174454367327,
-0.4431097066101547
],
[
0.5479602246741493,
-0.5680035683440074,
-0.06928357935673764
],
[
0.6429038662168663,
-2.309762503998386,
-0.925171432022166
],
[
-2.4087145323651153,
-0.24133035394172841,
-0.37438452666374594
],
[
0.06815371090737246,
2.3084873294687895,
1.338674756072712
],
[
0.054004048682868726,
-0.17170412881217195,
-1.2350003984679871
],
[
0.7184161753727993,
0.045493333955729555,
0.3874253493980041
],
[
-1.3776695239620127,
0.4671584710629487,
-0.9278143596588915
],
[
1.3685543599959755,
0.15422140377859272,
1.2641339777531455
],
[
-0.5105889941994677,
-0.4449758063197952,
-0.4665047093502974
],
[
-0.19763017957540102,
0.1384988499711383,
-0.1796352491804079
],
[
0.5543419913083456,
1.1084409386801373,
0.6160876194500975
],
[
0.020486968175074866,
-0.38377307526175397,
-0.2477221071545957
],
[
0.07584696838695362,
0.4275636023142367,
-0.44484780940221375
],
[
0.155909505648832,
-0.08604235362855438,
0.6117656486135403
],
[
0.4055407309932341,
0.02545309510501673,
0.25137441122337045
],
[
-1.2637068623958299,
0.23360821701815962,
0.27602531738952746
],
[
-0.09281831256411552,
-0.1979371485000033,
-0.07448199900461512
],
[
-0.05883948748915137,
0.2360724556462789,
-0.48179091769829685
],
[
0.43164011284316117,
-0.002969924141441707,
-1.5419168078163832
],
[
-0.1711736156302409,
-0.2993336409806282,
0.7186023203011762
],
[
-1.2561059032165047,
-0.37094802249183745,
1.0489956658730344
],
[
0.14703620736633394,
0.08808883217387316,
0.29397134348155757
],
[
0.6214800290689427,
-0.8567984762564567,
-0.1332772897605857
],
[
-0.27067465547912084,
0.7871555378936039,
-0.1120696525169029
],
[
0.14169943958963135,
-0.09212852025522943,
0.3820877190203646
],
[
-0.26305714633481575,
-0.47220817776506446,
-0.02104185459546795
],
[
-0.09493338012904731,
0.6001185250429851,
-0.04584611596984247
],
[
1.2692114700015307,
-0.541846065694671,
-0.14132472791952141
],
[
-0.4860737912154142,
-0.28487703976404677,
0.08572353414533848
],
[
-0.9166777597860939,
0.24092490156882676,
-0.6486243090942353
],
[
1.2624328470712778,
-0.09818314344322501,
-1.0887615309715235
],
[
-0.8870993967906743,
-0.7945453993035679,
0.3178814795282504
],
[
0.07095170806963501,
1.0107552493059624,
0.5991440472135121
],
[
-0.5848675146228083,
1.2357005202190081,
-0.8452078652923969
],
[
-0.0939781244226619,
-0.1354227225111821,
1.7526949440739588
],
[
-1.1397273603763065,
-1.821534515244937,
-3.4712510329117445
],
[
1.0400832240117401,
0.3861315214632878,
0.6963749037125669
],
[
1.0729210430170395,
1.3826555424151383,
2.0599750444811247
],
[
-0.4035786893787489,
-0.018300908825144093,
0.13234832841651564
],
[
-0.1295224259778851,
-0.09140326878921498,
-0.7246456017834768
],
[
0.5370101343623013,
-0.1631369477378936,
-0.46909742381639224
],
[
-0.42330571157062824,
1.4297672490644198,
0.13738367294908768
],
[
0.3820947994230081,
-0.7397144591856065,
-0.2867160804714246
],
[
1.4794212910197102,
-0.699276606188107,
-0.2862835799808147
],
[
-0.2412281017164647,
-0.1263950540357678,
0.21048180698490898
],
[
-0.47345879673991276,
0.17006780204612126,
0.1852292135355356
],
[
-0.4114794227922115,
0.06521725404960213,
0.023813867605215835
],
[
-1.350190266332483,
0.9074445909234237,
-0.8618797508874992
],
[
1.4037758066194357,
0.8685032308214727,
0.6501307667993461
],
[
-1.3163916541037424,
0.019918772665777254,
-0.8620599120320894
],
[
-0.04041360493141317,
-0.660670773360391,
-0.1180207635924618
],
[
0.9873164362343203,
-0.4905791205344194,
1.2217203413912185
],
[
-0.25091617964613594,
-0.45051483360767824,
-0.6300328887907565
],
[
0.03677300720090608,
0.12299503489024076,
-0.13155585122132799
],
[
0.9056444434500904,
-1.8002180079669092,
1.1581270655806892
],
[
-1.2256640222604036,
1.1514422375769238,
-0.32280737442395524
],
[
-0.06369239600526165,
1.3059782294682054,
-0.5749879556119608
],
[
0.441069285319365,
-0.6001814132772261,
-0.04513328378040954
],
[
-1.2999050453938026,
0.7965511696153942,
0.5112381980049598
],
[
0.8331423693828556,
-0.34647156852148264,
1.1111839497946603
],
[
1.1292409548034523,
-0.25237193709680616,
-0.3014175487874235
],
[
0.902553567418909,
0.2514362246078634,
0.35239854581877655
],
[
-0.6079470476013549,
0.49804932628275883,
0.02115159811530423
],
[
0.1825345570539778,
-0.4256112642800079,
-0.5632132841116937
],
[
-0.7634161043137192,
-0.6604817032080166,
-0.561930395154159
],
[
1.028161902188772,
0.13602000699213976,
0.23850051401554015
],
[
-0.6163955979171213,
0.1796059506810755,
-0.2028002558435955
],
[
0.2673389177907992,
-0.08602247843220218,
-0.08637610127814324
],
[
0.13829048422493392,
-0.29737411369821165,
-0.9239766480903012
],
[
-0.7267099065077802,
-0.026735540516959134,
0.1029173531723584
],
[
0.49590099824068945,
1.5515284054244944,
0.38212917556697273
],
[
0.2733042549789716,
-0.5176312437586632,
0.10607896248037156
],
[
0.6755079802332953,
-0.7349900401131647,
-1.3842021614048825
],
[
-0.47212773274456055,
0.0014279691832621174,
-0.3309267594875394
],
[
-0.7313090987817379,
-0.2873515370846973,
-0.6792515485696572
],
[
0.6278649195702547,
-0.08813837322326913,
-0.010529075747278974
],
[
0.3816946423858268,
1.0852590146982584,
0.6228132781385927
],
[
-0.3480030035578252,
-0.2787644372758491,
1.8833497800446637
],
[
1.2636186784571406,
0.47295341871525237,
0.3007786880297592
],
[
-0.16668336686137036,
0.03798419687740508,
-0.19096257637898892
],
[
-0.41573743598705704,
-0.5439578270762008,
-0.18426260796003943
],
[
-0.1024057818362389,
0.16477174794518837,
-0.43232903438769443
],
[
0.865868025776101,
1.2593013063448215,
1.1066963595782044
],
[
-1.083862991682189,
0.04086994803845761,
-2.27336808336896
],
[
-0.0073385924375553606,
-0.15724638199623894,
0.29713692020965304
],
[
0.31119458073800843,
0.2826686752409919,
-0.37039823004290806
],
[
1.2119310860860313,
-0.4457478396006627,
-0.9829423147764476
],
[
-0.12131388825026933,
0.28817678223093546,
0.19654436091773206
],
[
-1.0113666564962667,
-1.3341146692816097,
-0.43913168497180693
],
[
-0.7909710422500599,
-0.4978804524210917,
0.28626447486668705
],
[
0.0448373191403155,
0.057571469554079074,
1.6348043706367923
],
[
-0.6049080147028271,
-0.027911986695782213,
0.2995336147353827
],
[
-0.20350845665512707,
-1.5951970281887264,
1.6503927668688694
],
[
-1.0392052323148324,
-0.2572244401632647,
-1.2051041139650904
],
[
-0.9317177214174044,
3.6536937406533356,
-1.3255145841993508
],
[
1.83665293818671,
-3.273835534845244,
1.6440343584884363
],
[
-1.1455146072063653,
-0.7159876380831439,
-1.296166717970389
],
[
-0.5027703412108091,
0.5161369114471649,
0.27504737555061354
],
[
0.05151916749731137,
0.050241843268218754,
-0.027913211208153314
],
[
0.9950541979357445,
0.45408225992116585,
1.2570585629566635
],
[
-0.08093141042332944,
0.26077299265940573,
-0.23867120015551663
],
[
-0.5345399990268306,
-1.9881028976735227,
0.2577588772270604
],
[
-0.14314309341579795,
-0.021585799317540642,
-0.2033645628458302
],
[
0.5049917971316803,
0.7794656138088109,
-0.4942630224646457
],
[
1.4804135569322274,
0.8452294003832965,
2.6643176256303356
],
[
0.2686888447189434,
1.267060823549372,
-2.926209218504154
],
[
-0.43574137756995196,
-0.43027935034110204,
0.2825059076143485
],
[
-0.17870394493600117,
0.5479579253120302,
1.9790076687688871
],
[
0.3501716530629776,
-0.9522235089870535,
0.7347812226579522
],
[
-0.831983811969205,
1.1002909516918302,
-1.6998010029319244
],
[
0.02830284288122042,
-0.1989801881377033,
-0.39946061345767225
],
[
0.5193805902954275,
-0.7217172403130487,
0.4728286381834991
],
[
-0.18182920527456298,
-2.1993270095000677,
-0.8210567805858741
],
[
-0.17059092733674672,
0.6210580702692786,
0.19393256582775706
],
[
-0.12070399945530519,
0.5911305362106717,
0.5310423944087429
],
[
-0.004049424315275777,
-0.31771914184150624,
-0.3158510529795474
]
] |
[] | null | null | null | null | null | null | 4.098066
| 1.239054
| null |
CO_1047118580027957008487527
|
10471185800279570084875270404249117554717092979476034109784105187077627813921798025299759967872952931518536228994736557457943880821359414204269028402459258
|
8491990606683221637245338622642176118408390694659517595026929974461346864261034288686650665375931589115160597930703976166452198078537302165630259909162591
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5584228042,
-12.1917737332,
-17.5124121217
],
[
14.6281620798,
-11.8612101234,
-18.4923273841
],
[
13.6206709082,
-14.074508057,
-18.0790081298
],
[
15.4002177823,
-11.7163540224,
-17.111170049
],
[
13.324962848,
-11.5550233974,
-17.0488397698
],
[
13.2278049328,
-10.4209272906,
-17.0797802675
],
[
12.2272301567,
-12.1800507427,
-17.9681668156
],
[
12.3737906216,
-11.8944315219,
-19.0304742337
],
[
12.2809827889,
-13.2723783996,
-17.9542624127
],
[
10.7760136938,
-11.8532682697,
-17.5190923927
],
[
10.1933743503,
-10.6093083944,
-17.8213762588
],
[
10.6618786143,
-9.8462707525,
-18.4658256809
],
[
8.9467482984,
-10.2664985663,
-17.3415385933
],
[
8.4597935977,
-9.2968148506,
-17.4851524089
],
[
8.2475066513,
-11.2051881853,
-16.5242149552
],
[
7.0779782646,
-11.0455229764,
-15.8131035297
],
[
6.6697614426,
-10.1889481351,
-16.0649028395
],
[
10.0028353075,
-12.8115211094,
-16.8084836545
],
[
10.4777108411,
-13.7606728942,
-16.5185853727
],
[
8.7231555311,
-12.4976522148,
-16.2938795717
],
[
8.0847605523,
-13.2267303466,
-15.8502428664
],
[
13.2517072952,
-11.7488329344,
-15.4944508129
],
[
13.5154659687,
-10.805352308,
-14.7739189674
],
[
12.9287047214,
-13.0308674308,
-15.0928332717
],
[
12.9278298473,
-13.6841353412,
-15.8470722053
],
[
13.4433405395,
-13.6562352933,
-13.8202935272
],
[
13.4432122951,
-12.8103950172,
-13.1519250084
],
[
12.3631481147,
-14.7074942044,
-13.2660579996
],
[
12.5010299927,
-15.5584614565,
-13.96098745
],
[
12.6144493813,
-15.1690135828,
-12.3079773677
],
[
10.9747195045,
-14.206500512,
-13.1993156205
],
[
10.6799473616,
-13.0071871758,
-12.595352076
],
[
11.5292101448,
-12.307482414,
-12.4328702602
],
[
9.3752081983,
-12.5554247482,
-12.3019598217
],
[
9.3098464884,
-11.5918185412,
-11.8211778772
],
[
8.2735024673,
-13.3470999793,
-12.7048785729
],
[
6.9939430864,
-12.9733486058,
-12.3465592796
],
[
6.478039482,
-13.2249323517,
-13.1330699365
],
[
9.8502311486,
-14.9675916678,
-13.5609559364
],
[
10.0026648758,
-15.9276682851,
-14.0916293524
],
[
8.5425611791,
-14.5998054583,
-13.2596461105
],
[
7.8140767884,
-15.3524629898,
-13.5729555216
],
[
14.8335250938,
-14.3280275904,
-14.0627177088
],
[
15.4706700881,
-14.861455576,
-13.109104657
],
[
15.2423525396,
-14.2562973602,
-15.3514001055
],
[
14.8047836291,
-13.6899322236,
-16.0575855169
],
[
16.3289930405,
-15.0331211908,
-15.975912944
],
[
16.2357357391,
-16.0789473247,
-15.5796753302
],
[
16.0672790374,
-15.1161840233,
-17.5251729226
],
[
16.1813099911,
-14.0850845779,
-17.8425574611
],
[
16.8968480726,
-15.6140804832,
-17.9921753375
],
[
14.8274307783,
-15.7625413405,
-18.0902104064
],
[
13.7057883016,
-15.0557593942,
-18.1148326587
],
[
14.8266112508,
-16.9041651382,
-18.5772421866
],
[
17.7188970466,
-14.5121147298,
-15.4462568428
],
[
17.7608638992,
-13.3441810404,
-15.1087468979
],
[
18.8182855581,
-15.3737184736,
-15.4458404216
],
[
18.9001123549,
-16.8160082152,
-15.8222995795
],
[
18.7419547243,
-17.340377824,
-14.8650785686
],
[
18.2184426715,
-17.1438019063,
-16.5978238666
],
[
20.0857590593,
-14.8945217842,
-14.9386018024
],
[
19.9694241472,
-14.5272785908,
-13.899364087
],
[
21.0317126624,
-16.1121496583,
-15.0338077538
],
[
21.0595157711,
-16.6425849239,
-14.0965507711
],
[
22.0229094086,
-15.7849864008,
-15.3265389498
],
[
20.4376172151,
-17.0152227451,
-16.1029051305
],
[
20.7429498243,
-18.0499428031,
-15.956187404
],
[
20.7275415196,
-16.6879376056,
-17.0895661703
],
[
20.675497911,
-13.7034994095,
-15.7590636188
],
[
20.8226955698,
-13.765108254,
-16.9810382699
],
[
21.1724280663,
-12.6689598183,
-14.9968969473
],
[
20.5535916415,
-12.5596831897,
-14.1974952281
],
[
21.6431842824,
-11.3973745451,
-15.5611506132
],
[
22.1133755395,
-11.7826590858,
-16.4815745363
],
[
20.4805212363,
-10.3833752621,
-15.8782554164
],
[
20.9196390908,
-9.5099733564,
-16.4008893882
],
[
19.8591364608,
-10.9986276594,
-16.5511240214
],
[
19.5743297133,
-9.8127044441,
-14.7185968731
],
[
19.1744997117,
-10.6569099587,
-14.1594566182
],
[
20.2893518637,
-9.2967884008,
-14.0185508993
],
[
18.4524202921,
-8.943007234,
-15.4668508158
],
[
17.5593576403,
-9.5989458651,
-16.0251940953
],
[
18.7841795734,
-7.7644107191,
-15.6616808122
],
[
22.904924691,
-10.9421151936,
-14.7472494123
],
[
23.8759594617,
-10.6118972042,
-15.4263041393
],
[
22.7019683223,
-10.835105481,
-13.3455511141
],
[
21.738796489,
-11.1530087829,
-13.1466594526
],
[
23.5084813701,
-10.2092191948,
-12.3915682785
],
[
23.8705196076,
-9.2315171451,
-12.7533437927
],
[
22.6123810291,
-10.0437332844,
-11.0939049874
],
[
23.15113731,
-9.7473839761,
-10.180871018
],
[
22.0977125593,
-11.4001547214,
-10.8574269713
],
[
21.3264909166,
-11.2075996233,
-10.280780635
],
[
21.5282766619,
-8.9351780642,
-11.3061127842
],
[
21.1637667405,
-8.9028811094,
-12.3356259124
],
[
20.7336080297,
-9.05664137,
-10.5828422644
],
[
22.0861870696,
-8.00740048,
-11.1165829153
],
[
24.8741104827,
-10.8086325522,
-11.9020332488
],
[
25.7409324559,
-10.0164788504,
-11.6232256692
],
[
24.9353512631,
-12.1217877877,
-11.7428025028
],
[
24.0769042435,
-12.5756766115,
-12.0128198142
],
[
25.9717640933,
-12.8039531319,
-11.0834903614
],
[
26.3972698967,
-12.1408628041,
-10.2830484727
],
[
26.7918505702,
-13.1322131309,
-11.7271822113
],
[
25.451504667,
-14.0642538119,
-10.4190103627
],
[
26.2421872136,
-14.9998621127,
-10.1801426956
],
[
24.1296801031,
-14.081820923,
-10.0570725077
],
[
23.598762888,
-13.1955364286,
-10.0919568815
],
[
23.5686929819,
-15.1071699727,
-9.2058997221
],
[
24.4137004675,
-15.6489841203,
-8.8604121984
],
[
22.6730893283,
-14.4437450647,
-8.0722327224
],
[
21.6720542679,
-14.2032222784,
-8.5359013326
],
[
23.4923840324,
-13.3111353893,
-7.6994405117
],
[
23.075775124,
-12.876352728,
-6.9235889803
],
[
22.4574611423,
-15.2970054555,
-6.8238176331
],
[
21.6787394966,
-16.0658254828,
-7.0575854743
],
[
23.4095263148,
-15.730177862,
-6.4504310147
],
[
21.9808900764,
-14.6642521689,
-6.0530912249
],
[
22.7484183958,
-16.0464889361,
-10.0513435848
],
[
21.6942769381,
-15.7304000291,
-10.5741469611
],
[
23.4229980067,
-17.2045356593,
-10.3026904261
],
[
24.2333729107,
-17.2937489004,
-9.7152959472
],
[
22.7716567237,
-18.3820044996,
-10.7048534548
],
[
22.0739602314,
-18.0869891545,
-11.4761492208
],
[
23.8606978214,
-19.3545527917,
-11.3301151217
],
[
24.329909985,
-19.8072986633,
-10.4585406659
],
[
23.3673303196,
-20.2217885241,
-11.8774629179
],
[
24.8257073951,
-18.6074495314,
-12.280334315
],
[
24.4793971553,
-18.2204277898,
-13.5370292477
],
[
23.6042547072,
-18.4593096486,
-14.1122939748
],
[
25.4940085394,
-17.3844534771,
-14.0213461005
],
[
25.5982222131,
-17.1222624671,
-14.9804614654
],
[
26.5343139394,
-17.3150322737,
-13.1363885376
],
[
26.1264862989,
-17.9981811809,
-11.9287029176
],
[
26.9455048258,
-17.956470886,
-10.8013430353
],
[
26.617996355,
-18.4475539739,
-9.8702455331
],
[
28.1610364497,
-17.3164740647,
-10.9196839755
],
[
28.8979971544,
-17.429093635,
-10.1297493266
],
[
27.78555925,
-16.572991333,
-13.2335435868
],
[
28.1893391556,
-16.0336622873,
-14.1127787573
],
[
28.6233286053,
-16.740276272,
-12.1645497148
],
[
29.6618058891,
-16.3754130982,
-12.2483417715
],
[
22.0563384683,
-18.962776758,
-9.5064191168
],
[
22.4467892363,
-18.6676912009,
-8.3593447921
],
[
19.474488244,
-21.8460498744,
-9.6349937386
],
[
20.0467133748,
-22.785803925,
-9.1717092669
],
[
18.6082203466,
-21.7058695445,
-10.5098606869
],
[
21.1382973879,
-19.9321637875,
-9.8503312387
],
[
20.9706081555,
-20.0043471698,
-10.8502460097
],
[
19.9132831337,
-20.3950033625,
-9.1123051679
],
[
20.230298915,
-20.5268233778,
-8.0627094378
],
[
18.7337463018,
-19.3857575995,
-9.2503662524
],
[
18.505302893,
-19.3036123791,
-10.3094580332
],
[
17.8895783365,
-19.9941940879,
-8.8053501065
],
[
18.8125380792,
-18.0592214704,
-8.6112826073
],
[
18.5264289144,
-16.8663881239,
-9.2101930875
],
[
18.3571134024,
-16.8317085192,
-10.2963725185
],
[
18.7068208117,
-15.5895758936,
-8.6875207156
],
[
18.4686580051,
-14.6811796105,
-9.3041871988
],
[
19.0712824129,
-15.5164236661,
-7.3059866612
],
[
19.0961935138,
-14.2993882303,
-6.6093036187
],
[
18.6265469211,
-13.6330962975,
-7.1671091074
],
[
19.3177505538,
-17.8837650844,
-7.2781904039
],
[
19.6666573892,
-18.8205479129,
-6.8121266191
],
[
19.408965729,
-16.6793438369,
-6.6249264415
],
[
19.7269547349,
-16.5590010122,
-5.583036712
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_191793",
"chig_aimd_train_dir71_file7141_ix82_1420682"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885861528823919551694854
|
4885861528823919551694854355505747555854942885168215318402163487775095967202032331413178689978068345689429657247848490004379595351633664568825054821858455
| 2025-04-16T16:07:46
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.29957
|
[
[
-1.3218995189123504,
-1.3272765132810127,
-0.6276356854121082
],
[
0.6026992039130413,
1.1278188741641257,
0.319569921540815
],
[
-0.5213612227288446,
-0.16174899561891892,
-0.1537198435113916
],
[
0.7088418002196308,
-0.3288234744527561,
0.566259985178803
],
[
0.4738278293937594,
2.097109054255862,
0.804043528153096
],
[
0.7285180704554362,
-0.42236541940541766,
-0.21116552299129582
],
[
1.0175646728040562,
-0.45806967220883066,
-0.799246345834425
],
[
0.2400358185109754,
0.8846061154502511,
0.4754877103355528
],
[
-0.734883325220593,
-0.1484859810332174,
0.2321204127181685
],
[
-0.6147947248659218,
0.85927573281165,
-0.3604764035861489
],
[
1.1590602909489494,
0.09245430313212895,
0.9342197920355133
],
[
-0.38698424194599473,
-0.33659469799557434,
-0.5264266793811911
],
[
-1.198699329219456,
0.24817043922959459,
0.8111072502170035
],
[
0.2104940983679762,
-0.011737359247750568,
0.06139188828685099
],
[
-0.6447479355883814,
-1.494228693261502,
-1.0881057474528906
],
[
0.20936750889062694,
0.09701999546875203,
-0.10206480956366056
],
[
0.12258550080943542,
0.18185228869332745,
-0.15891245897063008
],
[
0.33218771878907694,
-0.5108161439654446,
0.3584501158892602
],
[
-0.5284013606844846,
-1.1169260148393643,
-0.02398310065717858
],
[
0.4712279311217542,
1.8795947339456769,
1.4528500582938435
],
[
0.0815498136609806,
-0.20738749143453408,
-0.8921372883089781
],
[
0.03858310859924699,
-1.1621395041800808,
-0.6226726415322029
],
[
-0.8253890999125364,
-0.38881110555812665,
-0.5590185346682162
],
[
-0.3488990554516374,
-0.1283420613594745,
0.11963283957128758
],
[
0.407413630828242,
0.7591907366186871,
0.3074012591034396
],
[
-1.3946769803695676,
-1.3337703799410752,
-1.4401030205676588
],
[
0.636691672776958,
-0.05709244575678332,
0.6986124796585191
],
[
-0.18218813434077877,
0.014495761122209062,
-0.37117433414712486
],
[
-0.47317654391723635,
0.09447824520754235,
0.19055792674197494
],
[
-0.015224384078951927,
-0.06544390040493768,
0.16103563008631994
],
[
-0.7968855023097826,
1.7545551361916933,
-0.21192265259603782
],
[
-0.8465853410277522,
0.13673981618094933,
0.3682974756670251
],
[
-0.11590988658097776,
-0.9694788964960922,
0.23103134774214687
],
[
1.2722698501955216,
-0.935712663095582,
0.8768301544051261
],
[
0.19484126013151618,
-0.14227118074252795,
-0.19147821581731905
],
[
-1.982151778434548,
-0.10542128232813282,
0.2956168404846985
],
[
1.6632620408622139,
-0.41129685616109674,
-0.21126892353704982
],
[
1.093181636950639,
0.508570412767101,
-0.1530614286517302
],
[
-1.4234915660186394,
-0.14387884031340198,
0.7011358976089642
],
[
0.16950738082981082,
-0.055082735236260665,
-0.03924045677257623
],
[
1.4834479883853786,
0.25590859005383876,
-0.9959755999567769
],
[
-0.03449573256388303,
-0.027279683882149804,
0.11536623846301274
],
[
-0.07767080881409824,
1.2971754331657581,
0.39022726499985416
],
[
1.0950797943941546,
-0.8882381960169327,
0.11182377859620253
],
[
-1.3368065529229316,
0.8617988596002646,
-0.5145614973687298
],
[
0.5774272767738976,
-0.5252291280513677,
0.2761923816940241
],
[
0.5746044002413929,
0.8206639515749491,
0.10299256544332976
],
[
-0.790420583122173,
-0.169589561936743,
-0.25633787143748193
],
[
-0.21655947821686722,
-1.097468578569967,
-0.36866604028503214
],
[
0.9200786796284984,
0.21682152386428188,
-0.45108337198043985
],
[
-0.06908116201951818,
-0.18644712714552122,
0.31902069508871495
],
[
0.010302853889565396,
0.18285358606486607,
-0.21790929629946734
],
[
0.24316937287999746,
0.6790090651876554,
0.46134223866449675
],
[
0.1649762768859633,
0.22101132083550296,
0.0009736914204169208
],
[
-1.4253275998678616,
-0.18026705402567608,
-0.07683726419512261
],
[
-0.015193131802102942,
0.6076129951842425,
-0.12322884328237793
],
[
0.0056130558635623775,
-0.49182913813763657,
0.6919308734828589
],
[
0.21356373047008836,
-0.6699554560979442,
0.8605539985546989
],
[
0.503521666626912,
0.5183514393491544,
-0.24228888862012976
],
[
0.09186253167797984,
-0.150882716376026,
0.1509731697443096
],
[
-0.5798673516912272,
1.551337827761334,
0.7286988982789839
],
[
0.2534192298741417,
-0.21107150765258165,
-0.2531859793154181
],
[
1.6194382478903164,
0.21883810525977568,
-0.9188915937977398
],
[
-0.43269496222239573,
0.124072268355619,
1.1705438087821716
],
[
-0.10509254701584964,
0.06767864636674326,
-0.23396851753823106
],
[
-0.08810567874296084,
-0.30855812941115673,
-0.40938944140405553
],
[
-0.29041197445947187,
-0.08420007748737825,
0.27742763167804585
],
[
0.32216187680923963,
-0.4917455828557102,
0.4901188372186787
],
[
-0.10119973511169851,
-0.1577826068480965,
-1.2889350445108008
],
[
-0.04104191855585441,
-0.05398177344226918,
0.5575251139381496
],
[
1.1087671406123816,
-0.38484361472617024,
-0.44065820018955626
],
[
-1.483073459031555,
-0.2927098154620521,
0.4856586053297316
],
[
0.8956174613131787,
0.4712107171989553,
-0.44360397422590137
],
[
0.6872190315130375,
-0.009095299654239256,
-0.448697137511498
],
[
-1.2516459897007741,
1.5259748812570775,
1.1078695376695662
],
[
-0.055340987616463534,
-0.16034889361608437,
-0.02989913897729067
],
[
-0.8216378742921472,
-0.08790441244737021,
-0.5817265805258965
],
[
0.8733517283719086,
-0.49741658264467287,
1.3909617472494729
],
[
0.039196523989839895,
0.09419707811916837,
-1.0381604484272882
],
[
0.5529164493807169,
-0.21681182572630278,
0.09754386090907735
],
[
2.5103791903338717,
-1.7196926567303898,
2.064940978210226
],
[
0.21157404752967965,
0.02564162919308656,
0.20451833377667922
],
[
-2.7320451735789035,
2.061683358968903,
-2.2160678759587418
],
[
-1.6943225971698266,
-1.2439186771715836,
-0.3696141448391704
],
[
1.3296997089755915,
0.4739189385564461,
0.29346692057654666
],
[
1.3571073707273524,
-0.412346143533028,
0.17430240800670865
],
[
-1.0311418210723005,
-0.15156815758428682,
0.2017448214195614
],
[
0.5752677240350932,
1.6869837298972723,
-0.022059506010007238
],
[
-0.503498341026812,
-0.04495778666738398,
0.27936494630605063
],
[
-1.090622762564204,
1.5288263106969375,
0.21289911685669063
],
[
0.33923482285953926,
-0.21599686648398178,
0.022669397526109986
],
[
1.4100751554076412,
-0.8175064158114238,
0.7363561169989143
],
[
-0.3955103719233167,
0.11596707402984656,
-0.61040753650048
],
[
-0.5636989937465356,
0.3389428936679927,
0.060389369124079856
],
[
-0.3588538348968721,
0.6621980532180877,
0.9104951995455661
],
[
0.9512318390038904,
-0.3658710663077569,
-0.9648322257957992
],
[
-0.112621657251516,
-0.6365453762022752,
0.1789720913761625
],
[
2.215255316760668,
-2.140382521435664,
-1.5995847090802555
],
[
-2.192371365619172,
0.9962829362350905,
-0.2291237425054035
],
[
0.5054750196458396,
1.0989155793966146,
1.725205816874718
],
[
-0.5272638703258941,
0.18929959061805016,
-0.5794287123119303
],
[
1.0883400783036394,
-2.0099285463108982,
1.0682141399137814
],
[
-0.9927797070235117,
-0.15191784022153154,
-0.17957329157556903
],
[
-0.32855749948119956,
-0.10596893868325924,
-1.0861849174825393
],
[
0.3887610774249209,
0.7091928107725135,
-0.9747685287099234
],
[
-0.6738418515572707,
1.2156844423579463,
0.7866806992074787
],
[
-0.010306935597469051,
-2.6718288008414737,
0.28553115522471634
],
[
-0.3132435409617326,
0.4658190205184239,
-0.004785048761642713
],
[
0.6779798897511348,
1.1988728535069948,
-0.045652969551841505
],
[
0.7406834702476273,
-0.1759755218455257,
-0.3139851138170845
],
[
0.5359866161729351,
-0.9338032319748364,
-1.855807876362229
],
[
-0.38758742041316524,
0.3456095308602009,
0.33147462537033817
],
[
0.26053782641910594,
0.3431915869631249,
0.42529864082938973
],
[
-0.6765717576682845,
0.12923000153911285,
0.40429828359760894
],
[
-0.08942825278587338,
0.7729971326507706,
0.5620063502959689
],
[
-0.17706316638719685,
-0.04006113584823954,
0.12792736799987894
],
[
0.005374294999168772,
-0.47101096385642754,
0.24191810355302315
],
[
0.06222420295117831,
0.04368774148405288,
-0.0694468068558048
],
[
0.6329758981502814,
1.6010924674896183,
-0.6417834918200851
],
[
-0.07788609985804583,
0.11583890295939459,
-0.019541954834389023
],
[
-1.6466032738763139,
-0.6580105093496295,
0.106075427721327
],
[
0.19291978253017755,
-0.18216088213767537,
0.04521942414400828
],
[
1.5476705791993546,
-0.8754123241842967,
0.4045985721269422
],
[
-0.5939795574428685,
1.021480758606674,
0.0519685717009196
],
[
0.7104457672054214,
-1.5643454879794443,
-0.4088528083814076
],
[
-0.37051071374931704,
0.5653544310689913,
-0.04011267149223108
],
[
-0.31650604192570836,
0.08179121675095717,
0.263484490267774
],
[
0.537548794633208,
0.7411402514579867,
2.6998329388960274
],
[
-0.2570115029042082,
-0.5890001023760518,
0.24087274006295661
],
[
-0.39033454861039385,
0.19980974900976498,
-0.49226800881371485
],
[
-1.6064919820013543,
-0.588303675931253,
0.46792841995164675
],
[
1.9734467989014426,
0.22508315100603116,
-0.2238584726454799
],
[
-0.06846885141119786,
0.135394907032388,
1.1767415910720416
],
[
-0.14268606730296426,
-0.2817177080490439,
-3.588176753186675
],
[
0.14391121369935517,
0.1472016525933621,
-0.02555783445096312
],
[
-0.1576451131567926,
0.14827614859330626,
0.42042508975584136
],
[
-0.5852796011316228,
-0.46183401643842215,
0.044028564094008085
],
[
-0.10741246461591149,
-0.07984794827169021,
-0.004107466201665752
],
[
-0.09964776908460056,
0.2906614892636223,
0.5093730370881372
],
[
0.5921180455729117,
0.014891836451486737,
0.07011416337691381
],
[
0.16941539818163265,
-0.022325783027948687,
-1.4164918941151563
],
[
0.2200015253481089,
0.15092151437021956,
0.14240835061833818
],
[
-0.10020232896836136,
-0.9525760841946327,
1.2552427743786434
],
[
-0.8857878215899929,
1.0906564965194585,
-0.8624684964355224
],
[
-2.9826393037503025,
-3.49354932971867,
-1.513992837226196
],
[
1.2106232034704334,
1.1238114315752086,
-0.06658697453994047
],
[
0.2032707080542936,
0.582466349266355,
2.0476420796949344
],
[
0.6492589221545412,
-0.1005170721859508,
-0.346538519415657
],
[
0.24273956903774255,
0.09524111913587409,
0.09143945993262738
],
[
1.3878022713141238,
1.3176350375710468,
0.07276707487117164
],
[
0.07101622354476018,
-0.05403956498390773,
-0.12658263300418818
],
[
0.20287788720678443,
0.5269713588106866,
1.36858971030756
],
[
0.2743563369602475,
-0.4243320026002303,
-0.49017879750778337
],
[
0.08774094004582883,
-0.21904294713148992,
-0.39118672486538036
],
[
-0.0010296461934988274,
0.44175411427144023,
0.5452142828933513
],
[
-0.8552747746960221,
-1.1350795359132462,
-0.3770328938565377
],
[
0.03609039325565322,
0.9317365680233648,
-0.6573114624483564
],
[
0.24951145170767725,
-0.022084671099802573,
1.09122478182633
],
[
0.042042015905269375,
-0.10370981404071443,
-0.3761381589938091
],
[
0.28055350971507037,
0.5427723793708809,
-1.377175838669927
],
[
-1.0528621970205632,
-1.1152906540775174,
-1.2651740459074916
],
[
0.20969273937639019,
0.266384160052778,
0.3041339825412166
],
[
-1.054644412190506,
-0.35924078080613864,
-0.978236195361107
],
[
0.19675564916679547,
-0.014444677187225514,
0.5816036803009175
],
[
2.2479225992886143,
1.4349865480087938,
2.057145073940284
],
[
-0.7062127721588866,
-0.3697366804315767,
-0.36685783552029716
]
] |
[] | null | null | null | null | null | null | 4.836652
| 1.183811
| null |
CO_7833023409993570652626971
|
783302340999357065262697112049261753305534395287908684819641106667823270432946454719986052672460478753647010680092331074667513251690517658861603481263508
|
5676736127397554646513367820240025054527361590207040848103250739640893537679378798658690659487500924660804394050720471682496790290962902428346604859567501
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.0150310589,
-17.4890057288,
-12.5019567245
],
[
14.1907597097,
-16.8563780153,
-11.7517718871
],
[
14.7712784715,
-19.1452247314,
-10.6872189169
],
[
12.9884896153,
-17.4484235139,
-12.6491667125
],
[
14.5802525973,
-17.1588397361,
-13.8026282575
],
[
14.6622733194,
-18.083136417,
-14.3464072366
],
[
13.6618793316,
-16.2384525742,
-14.7119370299
],
[
12.6196065886,
-16.3699414451,
-14.3879931726
],
[
14.0835689872,
-15.216819681,
-14.7433800331
],
[
13.6233521404,
-16.8601467004,
-16.1122791541
],
[
12.798821519,
-18.003891687,
-16.1691559565
],
[
12.4163153344,
-18.2992051066,
-15.1841557332
],
[
12.7108779617,
-18.7633127741,
-17.3017131898
],
[
12.0677726489,
-19.6382595904,
-17.3806601589
],
[
13.3084710295,
-18.2938318619,
-18.4526623218
],
[
13.0156429663,
-19.1626396156,
-19.4924374282
],
[
13.5224983282,
-18.9363093913,
-20.2804725422
],
[
14.1661346012,
-16.3534087773,
-17.3056427479
],
[
14.7334538093,
-15.3826398099,
-17.3065733436
],
[
14.0390528985,
-17.1427500076,
-18.4963719954
],
[
14.5225263735,
-16.7194763135,
-19.3501688981
],
[
15.9631688475,
-16.3802075028,
-13.625351144
],
[
16.3759440213,
-15.8759962485,
-12.5712923588
],
[
16.6361259466,
-16.3480013925,
-14.8070690252
],
[
16.29972919,
-17.0105693628,
-15.5263935444
],
[
17.8325330084,
-15.501619011,
-15.0382037319
],
[
18.6542639098,
-15.9570433917,
-14.5273211189
],
[
18.1786005965,
-15.5328692,
-16.5671655217
],
[
17.728349074,
-16.4229253637,
-17.0312643153
],
[
17.7741951209,
-14.6513493297,
-17.0829111056
],
[
19.6528802317,
-15.7201077741,
-16.8325480103
],
[
20.4541649385,
-14.7456085302,
-17.451292983
],
[
20.0906633517,
-13.7443226442,
-17.7750549346
],
[
21.8041760302,
-14.9898916936,
-17.5544089559
],
[
22.4628068943,
-14.2122771934,
-17.9277292134
],
[
22.3250425871,
-16.1639867132,
-16.9458432245
],
[
23.6021632775,
-16.5146980505,
-16.882611646
],
[
24.0799922432,
-15.697909913,
-16.9901198278
],
[
20.1839922307,
-16.8745825046,
-16.2975673784
],
[
19.4848743375,
-17.5202976639,
-15.7705981262
],
[
21.5091047771,
-17.097326888,
-16.2776616247
],
[
21.9958708515,
-17.955247484,
-15.8298076294
],
[
17.5564650871,
-14.0998099381,
-14.5694067112
],
[
16.5181638114,
-13.4599378203,
-14.8205319651
],
[
18.6491706535,
-13.6458376563,
-13.910932546
],
[
19.4460232861,
-14.2424299668,
-13.8115026247
],
[
18.8527222486,
-12.2493857732,
-13.5792026812
],
[
18.07382515,
-11.6196506452,
-13.9717305214
],
[
18.8474444298,
-11.9905365146,
-12.0608810557
],
[
17.9287031197,
-12.479690067,
-11.6292962685
],
[
19.7765708805,
-12.4173968943,
-11.6811132018
],
[
18.8184384154,
-10.5006576972,
-11.7618093348
],
[
19.9200521727,
-10.0881907369,
-11.2876249341
],
[
17.7833429463,
-9.8922355733,
-12.0659104609
],
[
20.1603878716,
-11.8833432551,
-14.3753527212
],
[
21.2338898485,
-12.4318202273,
-14.1129943038
],
[
19.9507558428,
-11.0706155,
-15.4877530243
],
[
18.6394139874,
-10.5037242832,
-16.0612892366
],
[
17.8579285989,
-11.2993437438,
-16.0309708222
],
[
18.294488544,
-9.6600468275,
-15.448260408
],
[
21.1445751149,
-10.6201858023,
-16.2087894006
],
[
21.6840151408,
-11.4539883694,
-16.6388295485
],
[
20.5150196391,
-9.5994916903,
-17.2201245699
],
[
21.0753718228,
-9.5778879892,
-18.2045101093
],
[
20.5991662406,
-8.6182263064,
-16.7384610391
],
[
19.065430063,
-9.9888785437,
-17.4368096553
],
[
19.0605713402,
-10.7771978123,
-18.2077228161
],
[
18.4451182778,
-9.1506538724,
-17.8294352075
],
[
22.1550813373,
-9.8023064696,
-15.2844667358
],
[
23.2879999458,
-9.6518710302,
-15.7330061178
],
[
21.5943210195,
-9.1815947143,
-14.2221864382
],
[
20.6778051007,
-9.4515212878,
-13.9918306783
],
[
22.2772475874,
-8.3597531907,
-13.23729959
],
[
22.8724537991,
-7.6416023388,
-13.7834392967
],
[
21.3250120389,
-7.4965343523,
-12.4648212512
],
[
20.731416015,
-8.0796538774,
-11.757007515
],
[
21.9908615036,
-6.837798035,
-11.8431401364
],
[
20.3541076198,
-6.5922153611,
-13.3688739878
],
[
20.7910577713,
-6.6168076877,
-14.3495924529
],
[
19.3097244681,
-6.9554018151,
-13.4343872787
],
[
20.2695677242,
-5.0587785958,
-12.9689545614
],
[
21.0464002736,
-4.6671755036,
-12.0655034915
],
[
19.4709087219,
-4.4410549371,
-13.6240192522
],
[
23.2787087828,
-9.1835161727,
-12.3767013521
],
[
24.4592432813,
-8.9575498956,
-12.3027892563
],
[
22.6807742803,
-10.3059555436,
-11.8021178889
],
[
21.6781825593,
-10.2840035459,
-11.7381705117
],
[
23.4218153941,
-11.1548525058,
-10.8372996827
],
[
24.0824879798,
-10.4962140401,
-10.2452566075
],
[
22.5235110435,
-11.9693805636,
-9.8906846218
],
[
21.7667887017,
-12.5236407732,
-10.4783734131
],
[
21.814610151,
-10.9964013588,
-9.0931116273
],
[
21.0547694308,
-10.6677037589,
-9.5896433403
],
[
23.3972009284,
-12.8601942068,
-9.0122362714
],
[
22.8895769292,
-13.1231526078,
-8.1022489813
],
[
23.4551322737,
-13.8513923987,
-9.4258654253
],
[
24.3587218125,
-12.3531748155,
-8.8549807908
],
[
24.4204937574,
-12.0633540762,
-11.462354125
],
[
25.5377717406,
-12.3898256153,
-10.9904552755
],
[
23.9722376325,
-12.6791984686,
-12.6385438522
],
[
23.1481398297,
-12.297149683,
-13.0636558912
],
[
24.7480401117,
-13.7216408176,
-13.1725315159
],
[
25.7723460238,
-13.6564807222,
-12.7109080448
],
[
24.9405711947,
-13.6447220048,
-14.2198654519
],
[
24.1870125737,
-15.1949937356,
-12.8058436143
],
[
24.7844848129,
-16.2366739435,
-13.1142310495
],
[
22.9695774552,
-15.1384894984,
-12.1332679218
],
[
22.3633285852,
-14.3654958726,
-12.3434839066
],
[
22.3279101042,
-16.4719721259,
-11.7792316316
],
[
22.7402205936,
-17.2164050142,
-12.4487971065
],
[
22.7234345158,
-16.888990959,
-10.3318843115
],
[
23.8095634131,
-16.6903729212,
-10.2802789887
],
[
22.5741879621,
-18.343186879,
-10.2719797746
],
[
23.3250749375,
-18.687653078,
-10.8071066112
],
[
21.8948102798,
-16.2108051349,
-9.2972578592
],
[
22.4431009303,
-16.1538297212,
-8.3527586165
],
[
21.699402174,
-15.169120777,
-9.630095482
],
[
20.9358353413,
-16.7181021879,
-9.1360767952
],
[
20.8476479612,
-16.6066155541,
-12.1498937751
],
[
20.323348306,
-15.8267149346,
-12.947809175
],
[
20.2541539644,
-17.7024257597,
-11.6947105248
],
[
20.6879680431,
-18.2781339389,
-10.9819998776
],
[
18.8832177097,
-18.0876253488,
-12.135683111
],
[
18.4387796779,
-17.2854483671,
-12.6772940183
],
[
19.0541597484,
-19.257973009,
-13.10560772
],
[
19.8429933701,
-19.0486101337,
-13.8452334626
],
[
19.5305206997,
-20.0924277267,
-12.5627162269
],
[
17.7960817444,
-19.7241503659,
-13.7943142379
],
[
16.6187367427,
-19.9890302129,
-13.1453654988
],
[
16.4919483148,
-20.1587283009,
-12.0732764715
],
[
15.6293493203,
-20.210384423,
-14.089533958
],
[
14.600028792,
-20.3503585353,
-13.8865460027
],
[
16.1579191861,
-20.0558395882,
-15.3565940624
],
[
17.5309989054,
-19.7407804929,
-15.1394978467
],
[
18.3228916765,
-19.5606746115,
-16.3049001547
],
[
19.4118467255,
-19.5069247397,
-16.305840977
],
[
17.7051133889,
-19.4615678249,
-17.5325665638
],
[
18.3019642898,
-19.2397056905,
-18.41363845
],
[
15.5265884846,
-20.1273345469,
-16.6023980536
],
[
14.4615138501,
-20.3706910869,
-16.714811843
],
[
16.3164088376,
-19.7500679894,
-17.6548204589
],
[
15.8523317676,
-19.769066312,
-18.6464097332
],
[
18.1900488668,
-18.565239467,
-10.8544759151
],
[
18.8266515966,
-19.3016942411,
-10.0812370486
],
[
15.2147806163,
-18.9155375952,
-8.8490846275
],
[
14.381916692,
-19.448298265,
-9.8385279475
],
[
14.9211787746,
-19.2512877172,
-7.744779538
],
[
16.8530277212,
-18.220541732,
-10.6198200093
],
[
16.4623991898,
-17.5206536589,
-11.257589906
],
[
16.3947529866,
-18.1584900755,
-9.2369528246
],
[
17.1963280437,
-18.5689200205,
-8.6142673332
],
[
16.1987485549,
-16.714232997,
-8.7666562562
],
[
15.4355653657,
-16.1140178873,
-9.2893945516
],
[
15.801219958,
-16.7641336984,
-7.73271873
],
[
17.502966396,
-15.9588976726,
-8.6613990352
],
[
18.0721477631,
-15.7596593858,
-7.3854712792
],
[
17.7690585225,
-16.4376161958,
-6.5462106442
],
[
19.0239418978,
-14.7762288549,
-7.1945747787
],
[
19.3752239279,
-14.5599528268,
-6.175525645
],
[
19.4673048356,
-14.0332627388,
-8.2634247226
],
[
20.3732347573,
-12.994164366,
-8.1151388742
],
[
20.6436512163,
-12.9702135709,
-7.1936334589
],
[
18.0500084738,
-15.2837553252,
-9.7652047142
],
[
17.6374908415,
-15.4291364313,
-10.7822852078
],
[
19.0174054996,
-14.343268845,
-9.5967510353
],
[
19.5827004799,
-13.7698090811,
-10.3336151878
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_140903",
"chig_aimd_train_dir67_file6793_ix122_1351322"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885868800988772599705360
|
4885868800988772599705360650601309465719525892746796444022140138468440983103891765847036147218963252435584226749492004900309733805319661556332448080697515
| 2025-04-16T16:50:16
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.25681
|
[
[
-0.4201206732592481,
1.914499921677346,
-0.7953866991675604
],
[
0.9503876384061476,
-0.3251382908662481,
0.20314569894689763
],
[
-0.4003498080822063,
-0.9418820040447792,
-0.5508278530521096
],
[
2.534589367286285,
1.4858780903297304,
1.9830938447821274
],
[
1.3266143214809711,
-0.8333589366408078,
1.1960987397782459
],
[
0.08412234816319966,
-0.22535632611032982,
-0.23260556451959694
],
[
-0.3191332250544801,
1.7899761538413947,
-0.8405721743863648
],
[
-0.5531135958724634,
0.045603953682195816,
0.5140918043557018
],
[
0.5285799408475468,
-0.1874744957460098,
0.6796090354324137
],
[
0.3980548923036237,
-1.319169912126583,
0.47894784215394626
],
[
0.005537217730712466,
-1.6635422854846018,
0.5601491704786672
],
[
-0.00740342900703562,
0.4474982963619768,
-0.23820011936180135
],
[
-0.120813013709996,
0.7163157393701327,
0.1989100453479483
],
[
-0.5502741965863648,
0.11493855710886774,
-0.45480911413781716
],
[
0.291754010085669,
2.4741875054148816,
-1.6879639602137508
],
[
0.475755323432548,
-1.84264701876194,
1.3624500542593767
],
[
-0.4019753863507774,
-0.09197564940968313,
-0.03621742416903077
],
[
-0.4187804009308653,
-0.024033436279046454,
0.5266889073448923
],
[
-0.4337781114430957,
-0.3489058446924505,
-0.35182020590476903
],
[
1.4949843861050618,
0.506270941802498,
-0.25088971657322723
],
[
-1.2086647455954878,
-0.19401618369587134,
-0.2403291871848427
],
[
-1.8535817047081593,
-0.9941238270418783,
0.49408074971650007
],
[
0.14475060876632603,
0.3290237883498359,
-0.35736689319781795
],
[
0.6955640479472585,
0.619155025660833,
-0.6664145608858303
],
[
0.31719139333639523,
-0.4188113756515769,
-0.05092048162997346
],
[
-0.45843431022383435,
-0.09834228379211131,
-0.3065418255718004
],
[
-0.1734302994114593,
0.6569759787123393,
0.1714999182446135
],
[
0.1516913163174331,
0.14815829608043474,
0.1436406536092535
],
[
-0.24738999218816832,
0.10979539018031273,
0.2847968940687892
],
[
0.2603543291585892,
0.10803408423939073,
-0.019336378255252133
],
[
-1.3423482115518435,
1.2193317776276331,
-1.0201614608146388
],
[
-0.12993364988576256,
-0.44302145736413917,
0.47129700450403855
],
[
1.6587011268449767,
0.1540228178045255,
-0.6484808887630553
],
[
-1.0311025033406338,
-0.16901239211233457,
0.8597572845467074
],
[
-0.11096926216201791,
0.109836756929347,
-0.28880242913954635
],
[
0.9142864830473219,
0.3599601083534156,
-0.023049965086492374
],
[
0.420117176596144,
-0.031107803437166605,
-0.12687552819993866
],
[
-0.8613019905760141,
-0.4553388762854939,
0.48408796957068234
],
[
0.20857985355304282,
-2.017440733785596,
1.6849730805839318
],
[
0.024077118717031373,
-0.04574647875877565,
0.07749550762305205
],
[
-0.7796421204642578,
0.6106820721740798,
-0.7364604672220406
],
[
0.394717655267932,
0.04039362361065547,
-0.08176588022942989
],
[
3.59740331240368,
-1.6068093347908634,
1.1050685962353357
],
[
-1.100028696516743,
0.7920407517672025,
-0.21680528410910252
],
[
-0.6734709304332339,
-0.20676541193863102,
-0.5008415764002931
],
[
-0.6756583258622185,
0.5987358192792359,
-0.4298789266323376
],
[
-0.6224927280112256,
-0.10915812400986948,
-0.38382829260627466
],
[
0.7610536879709645,
-0.025773452031543003,
-0.006347817708992342
],
[
0.40514007598768853,
2.1103122010711712,
1.0995313567355145
],
[
0.05278526158739173,
-0.4798001299756155,
0.2237160400876126
],
[
0.06595683775263561,
-0.6455411420487146,
0.007272653806941114
],
[
-1.770039239344555,
1.7542083434036446,
-1.0586627638240809
],
[
1.4353373789665287,
-1.9572332836616433,
0.14891646788126145
],
[
0.5166695090212655,
-0.7093052754309522,
-0.06420684086374531
],
[
0.6750885221600068,
-0.7303034013290791,
0.47190489870440705
],
[
-1.730253621500951,
1.4765589226026685,
-0.39544379110399225
],
[
0.3134241755844396,
0.8025588177876959,
-1.0570299092308868
],
[
0.6617709405819107,
0.22434101487498861,
-0.05960250835896763
],
[
-0.8625190687964487,
-0.02553451429314024,
0.23880934964122372
],
[
0.27856762276301206,
-0.7809433471748343,
-0.47642762426249763
],
[
-0.22874592057387091,
-0.6500649696679391,
2.174829083025001
],
[
0.5027067046634524,
-0.18340629013210002,
-0.011491303010763829
],
[
-0.48885732280486616,
0.9137615128247238,
0.6055479176565761
],
[
-0.2561640342190039,
0.27134871144346906,
-1.241753834539336
],
[
-0.024574578228358637,
-0.1506727859751252,
0.20996574304895685
],
[
1.5972836353650155,
-0.7401572238110247,
0.05046293033738953
],
[
-0.4013394834707739,
-0.12364733535146248,
0.45689769958187004
],
[
-0.23294471635045025,
0.3905185139067502,
0.025683112951080705
],
[
-1.3276571788023848,
0.12595659969389578,
0.3422727972351507
],
[
1.4590799364135292,
-0.2546883879662885,
-0.61254476501819
],
[
-2.0991462292282987,
-0.24560106396929293,
0.7271683829874889
],
[
1.9605480957941124,
-0.5290606054914198,
-0.5250944072002995
],
[
1.533033756973134,
-0.5405373123147202,
-0.9378811275633094
],
[
-0.38967198401436376,
-0.1923441828027427,
0.8023384763105021
],
[
0.2680406749461202,
1.5263828724522952,
0.4765639587487569
],
[
0.035716857117419516,
-0.37277307926793735,
-0.3042979529111222
],
[
-0.12310554577116292,
-0.28887864006838476,
-0.0649137083173617
],
[
-1.7084767030136678,
-1.9696473084456618,
0.6297033725116944
],
[
-0.1827712961123898,
0.4282009419554222,
-0.3780455329337713
],
[
1.315059120693545,
-0.47449204572092124,
-0.10385109283581435
],
[
1.7461622032278223,
2.624501204497752,
0.08106880071136648
],
[
-0.21206574639058556,
-0.1769861472801935,
0.5641599546257884
],
[
-0.613374693243963,
-1.3132801137460142,
-1.1296419009708283
],
[
-1.2247736983633497,
1.484148325106349,
-0.7065504709017262
],
[
-0.4938388459370207,
-0.3526938546644674,
0.5146833254650994
],
[
1.2735517949179613,
-1.7565256378260934,
0.8829735438554719
],
[
-0.6204597844093154,
0.29623678116566,
-0.2176378953775375
],
[
1.6405553201990328,
2.8541115627771525,
1.8621006971389273
],
[
-0.5991088928239072,
-0.6144420462550757,
-0.06332798656590052
],
[
-0.26418373036988774,
0.6627540253727832,
-1.4369970014001547
],
[
-0.20653084979110098,
0.04956239128602191,
-0.41780529723951376
],
[
-0.4996510456080638,
0.7375073273383385,
0.4762533108447642
],
[
0.1467055999106923,
-0.22425429763000618,
0.050389467758539544
],
[
0.3943911948275205,
-0.3939513146090208,
0.5077106009971961
],
[
-0.22806576109563745,
-0.3845049771905128,
0.2790563392560097
],
[
-0.23891413252538776,
0.2546460878667136,
-0.600779476003824
],
[
0.34268471775451037,
-0.2407771954443479,
-0.04360367734920781
],
[
-1.014995994155237,
-0.9000706236840365,
-2.2692903374431097
],
[
-0.37847846880655756,
0.44854814973073737,
0.35633286869230785
],
[
0.23378030998679356,
-1.9514280256151748,
-0.027695062968673165
],
[
0.32882424997725784,
-0.43119941084080354,
0.17221726208184926
],
[
-1.3204461206888485,
0.9326130984688431,
-0.8112770166121323
],
[
0.8768223583430301,
-0.1267146735337328,
0.2951902884030735
],
[
0.08111575395795151,
-0.010486707619239035,
0.8977878088088188
],
[
0.36074617182491725,
1.6786312765912508,
0.736905640055122
],
[
0.211415655493909,
-0.8670291927616715,
-0.7189759435158452
],
[
0.4003271682090341,
0.7761965521796647,
-0.023577370728139455
],
[
0.12107413144914722,
-0.831391033693773,
0.1209352907942351
],
[
-0.27386064891015044,
0.32485823672356257,
0.3987847996377869
],
[
0.2763495165637604,
-0.3332819131113642,
-0.16484375471488602
],
[
-0.15413350283831823,
-0.7581691395531742,
-0.6480001615329943
],
[
-0.13466400104035767,
-0.200727752328683,
0.4113192946700125
],
[
-0.4583911366387681,
-0.25229288802040534,
0.46801453582499813
],
[
0.616232446609935,
0.6839169107710102,
-0.28159082407715086
],
[
-0.3799002664474694,
0.9494639968880454,
-1.1514191106199416
],
[
0.34745930918050394,
0.10238638011800352,
0.09429494931128221
],
[
0.17995086588348874,
-0.10628666698989556,
0.3281989540955267
],
[
0.09804283609460616,
-0.39932535926343815,
0.47149584626513436
],
[
-0.9875039961547706,
0.17482057810393908,
-0.08606594317909891
],
[
0.9776459994462088,
-0.8881405942175405,
0.34170850928088625
],
[
-0.7120567193540044,
0.4255195020440565,
-0.8236140059623158
],
[
0.48221386971355074,
-0.04741102373213361,
0.15105708149539296
],
[
-0.007905073629533433,
-1.0765682231818259,
-0.027789374911495024
],
[
-0.3786897869881456,
1.032374997548707,
0.26134334875275367
],
[
1.4584238372428182,
-0.5957772422857665,
-0.4311236543421117
],
[
0.2443378733341014,
-0.48391940863995436,
0.17770924632557342
],
[
0.46995815533114477,
0.5005487220216217,
-0.53596849883212
],
[
-1.2543218621625594,
0.009820161997433555,
-1.2990437097862804
],
[
-0.012202235845452256,
-0.2611792232779477,
-0.248824617276452
],
[
-0.29067672219751867,
0.030722215376062723,
0.025401722729341325
],
[
0.5295973800132752,
-0.07932974007851937,
0.004522192214924531
],
[
1.0500613127302434,
-0.007184385512955272,
0.2229981275324089
],
[
-2.273665326944197,
0.2521861595221406,
-0.8969666916298408
],
[
0.8258244929734807,
-0.3660101736342521,
0.4695338100929264
],
[
0.4796584865479428,
-0.04912985814174879,
-0.23902790333035562
],
[
-0.3794676489478996,
-0.17521371188238752,
-0.09863619941483771
],
[
0.47721866469650326,
0.031806828569330765,
-0.20686203684926496
],
[
-0.16005529364543586,
0.1525968649849678,
0.2486897331570678
],
[
-0.1435321237172339,
-0.19952164029681616,
1.3318780892723863
],
[
0.26565409761371445,
0.10338346516698559,
-0.4607386819590606
],
[
-0.15306140416148278,
0.13383054894009455,
1.0097536934262565
],
[
0.36779422013047464,
-0.10937390757990412,
0.08799927133905115
],
[
-3.1105707126410063,
2.416431629739993,
-0.4385923008780319
],
[
0.3727384092410037,
-0.4004641095092017,
0.32814894228915253
],
[
-2.1433053508313136,
3.7050874037960253,
2.304477133087606
],
[
-1.0788135162768544,
-3.28593965187497,
-2.7013137689177804
],
[
-0.13278880728550788,
-1.356526867508156,
-0.8705890760789531
],
[
2.824768493915547,
-0.5340562105158418,
-0.3607898569840408
],
[
0.13476874854971987,
0.006370680715530015,
0.917740579380295
],
[
-0.9109695783592675,
0.4231530556950316,
-0.276573773759403
],
[
0.09781634484417095,
-0.5045526271303558,
0.03181151981228137
],
[
-1.0241085757607402,
-0.4114239795931868,
1.3775670295554132
],
[
0.7991439766002014,
0.17863908115513485,
-0.20421182744563934
],
[
0.5704267041735369,
-0.17383552320871837,
-0.7618277865960312
],
[
-0.6963463834588748,
0.6405884629857459,
-1.274798490010945
],
[
0.22141468337395792,
-1.2931682327581762,
0.920148065941722
],
[
-0.20092967441867685,
-0.24574878642060344,
0.003988291215433434
],
[
-0.11160045202996194,
-0.11057985634345481,
0.32026348262666543
],
[
0.18373199681711866,
0.4068680969612255,
-0.4657141179041613
],
[
-0.2690518745410331,
0.09920179623677,
0.5681413096589243
],
[
0.49768796723977105,
0.5286122026668173,
-0.7944029694668391
],
[
-0.8166307017075262,
-0.8606523867631474,
0.5580065296162768
],
[
-0.9888219524254748,
0.9346262539508363,
-0.8369011135092033
],
[
0.19583243758859237,
-0.04232168364627341,
0.2575869801804059
],
[
1.2883026627841487,
-0.05730965248230703,
0.9405922115586103
],
[
0.04492330712015251,
-0.06351497504724417,
0.29124933139362946
]
] |
[] | null | null | null | null | null | null | 4.86128
| 1.211064
| null |
CO_1109005739124609679073961
|
11090057391246096790739618785996299834300911527127496178565832337254137988953434451299173253857588565761545337481608369796517787497124482096952495005306113
|
6493888075140680543319777774012654231486569128429326332424070454360057486098812251963820803523319129040498324675636448495165729750155715765870181631304682
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.0749618335,
-18.2056422796,
-12.5214954531
],
[
14.9729075854,
-18.6086994925,
-12.346696056
],
[
13.6736688541,
-18.7613117646,
-13.2456125331
],
[
13.5255511413,
-18.7945357659,
-10.1622899067
],
[
14.3369522837,
-16.8623235542,
-13.2141758277
],
[
13.7377651602,
-16.7571564536,
-14.1203532106
],
[
13.811687871,
-15.8452571259,
-12.2186635318
],
[
12.7879768146,
-16.1764813819,
-12.1253290605
],
[
14.2728513627,
-15.936174942,
-11.2574249367
],
[
13.7667968413,
-14.3729926963,
-12.7195535516
],
[
12.6972737934,
-14.0722471261,
-13.5679169644
],
[
12.0087521618,
-14.9083523959,
-13.7487983859
],
[
12.5437665048,
-12.8462543241,
-14.1317940883
],
[
11.7712811777,
-12.606171109,
-14.8259259815
],
[
13.4196358765,
-11.8490291278,
-13.7509065449
],
[
13.2187566949,
-10.5942998219,
-14.4473276827
],
[
14.0634691889,
-10.1108870698,
-14.3531201268
],
[
14.714470767,
-13.3853322128,
-12.4326355646
],
[
15.5968983417,
-13.5244678041,
-11.7875776015
],
[
14.4892027109,
-12.0920428817,
-12.8969211053
],
[
15.3364249211,
-11.3823184183,
-12.7080802283
],
[
15.8912110239,
-16.6881469151,
-13.5610314392
],
[
16.7132440222,
-17.4457406494,
-13.0313828264
],
[
16.1240520694,
-15.7499585178,
-14.4868583861
],
[
15.3880469902,
-15.0491974045,
-14.6498175399
],
[
17.5030512674,
-15.3253525259,
-14.8626646167
],
[
18.1679131985,
-15.9661108391,
-14.2587720773
],
[
17.906501432,
-15.5398784094,
-16.3683298583
],
[
17.6260529384,
-16.5471335669,
-16.7095979557
],
[
17.3479568075,
-14.8208722965,
-16.9796087542
],
[
19.4555783272,
-15.4771270983,
-16.507181778
],
[
20.0643934081,
-16.5619544177,
-15.8979248515
],
[
19.3113497254,
-17.1967867264,
-15.3342657592
],
[
21.451286458,
-16.7555465044,
-15.983216887
],
[
21.9711668547,
-17.5283050721,
-15.4149316591
],
[
22.178848886,
-15.7801289602,
-16.6396018283
],
[
23.5474249374,
-15.9674323688,
-16.646502484
],
[
24.0333140986,
-15.264005774,
-17.1403921042
],
[
20.1850234389,
-14.4759675131,
-17.2263982454
],
[
19.709087985,
-13.6211212642,
-17.6982148943
],
[
21.5792910526,
-14.6541247854,
-17.1986103
],
[
22.1786174922,
-13.8814385215,
-17.6612038486
],
[
17.5833871723,
-13.795278856,
-14.5743417995
],
[
16.863449184,
-12.9885813945,
-15.1206076875
],
[
18.6983628221,
-13.5312026537,
-13.7924930495
],
[
19.2796093703,
-14.3099376808,
-13.4135497956
],
[
19.1335981184,
-12.1737040384,
-13.4050847809
],
[
18.2220727125,
-11.5407661136,
-13.4672416921
],
[
19.5899659412,
-12.2392993125,
-11.9712040202
],
[
18.8198650355,
-12.7542846741,
-11.4043714031
],
[
20.5760135639,
-12.6815171976,
-11.8888410709
],
[
19.7231119849,
-10.7973871596,
-11.2596869497
],
[
18.8466072567,
-9.9126820822,
-11.5665093433
],
[
20.6703401525,
-10.6511990258,
-10.4409424401
],
[
20.3059865756,
-11.717221262,
-14.3294848961
],
[
21.3960919227,
-12.3493872128,
-14.2691546837
],
[
20.060264757,
-10.6237725987,
-15.103766071
],
[
18.6917000646,
-10.0873409903,
-15.4795728968
],
[
18.0754630242,
-10.9667822923,
-15.5758442119
],
[
18.322998066,
-9.3472518421,
-14.7203897487
],
[
21.0994511567,
-10.0646535673,
-16.0596382326
],
[
21.3859340904,
-10.8738853294,
-16.7252087163
],
[
20.3891824171,
-8.9835408746,
-16.8262809942
],
[
20.9668465147,
-8.9135513687,
-17.723622524
],
[
20.5043180905,
-8.0030700814,
-16.3434860709
],
[
18.8903862183,
-9.4092170989,
-16.8746579735
],
[
18.8141510361,
-10.1121974688,
-17.7224749387
],
[
18.205681375,
-8.5939820432,
-17.0466763617
],
[
22.3372274894,
-9.4670047713,
-15.320948956
],
[
23.3975709458,
-9.4096448309,
-15.8894952713
],
[
22.0841184502,
-8.916286045,
-14.0980494839
],
[
21.0673308007,
-8.8070167909,
-13.7885243989
],
[
23.0786111029,
-8.1545797103,
-13.3397360203
],
[
23.6830374347,
-7.6110976284,
-14.1175667971
],
[
22.3885644318,
-7.1498018936,
-12.4106557494
],
[
21.755832067,
-7.592683502,
-11.6261116393
],
[
23.1697199291,
-6.5613442121,
-11.8947682911
],
[
21.586875684,
-6.0874803265,
-13.2652141087
],
[
21.0461803041,
-6.7367116173,
-13.9680082465
],
[
20.758215071,
-5.5543459334,
-12.7020461908
],
[
22.5113360235,
-5.1540123847,
-13.9813473102
],
[
22.7165183902,
-5.3340919326,
-15.2128633593
],
[
23.0176733617,
-4.2544184417,
-13.2077450263
],
[
24.1771321071,
-9.2173798537,
-12.7284110749
],
[
25.3662239123,
-9.089505817,
-12.9781072969
],
[
23.6030947012,
-10.2539516972,
-12.0175968726
],
[
22.6409954213,
-10.2282677794,
-11.7138566451
],
[
24.4562269179,
-11.2711517393,
-11.2887646679
],
[
25.4357326929,
-10.7192910678,
-11.2072766348
],
[
24.0207639682,
-11.5833606432,
-9.7729864554
],
[
24.9014808078,
-11.9321906647,
-9.2078119879
],
[
23.1068519386,
-12.7071897719,
-9.8305937806
],
[
22.2324481018,
-12.2663626797,
-9.9902600786
],
[
23.395357682,
-10.3362832457,
-9.1023677149
],
[
22.4822736602,
-9.9998990811,
-9.6005647426
],
[
23.2278580858,
-10.5908485275,
-8.0314511785
],
[
24.0622681607,
-9.4668900049,
-9.1322332652
],
[
24.7553758299,
-12.5755809017,
-11.9383039446
],
[
25.6099934222,
-13.3872400403,
-11.5873942376
],
[
23.9027325359,
-12.7803696452,
-13.0098727258
],
[
23.2219854582,
-12.0649651943,
-13.2938147195
],
[
23.8309810475,
-14.108835788,
-13.7034319282
],
[
24.7924950175,
-14.4843576001,
-13.9962982775
],
[
23.317331125,
-13.9475734711,
-14.6873446592
],
[
23.0954764102,
-15.2906993904,
-12.9951325872
],
[
23.0485814823,
-16.4131237058,
-13.4554032392
],
[
22.5691045904,
-15.0063505414,
-11.7662743356
],
[
22.5669289475,
-14.0224103182,
-11.4507007167
],
[
22.136773478,
-16.1310463529,
-10.972505996
],
[
22.8733702238,
-16.9128667975,
-11.1170944678
],
[
22.1855066156,
-15.8921528019,
-9.4063741179
],
[
21.7574235335,
-14.8953092603,
-9.2242188097
],
[
23.5485916772,
-15.9603713088,
-9.0246736651
],
[
23.9671040682,
-15.2404677163,
-9.4975179294
],
[
21.5231038162,
-17.1013535834,
-8.7119158857
],
[
21.5529342458,
-17.0865838872,
-7.6281878279
],
[
20.479893673,
-17.1701287269,
-9.0495827632
],
[
22.0670128045,
-17.9488367012,
-9.1261394817
],
[
20.8235519213,
-16.672976356,
-11.5428917043
],
[
19.9088711119,
-15.9784920942,
-12.0094037808
],
[
20.7872495439,
-18.0574089439,
-11.4736609177
],
[
21.4261867329,
-18.5136929209,
-10.8502477024
],
[
19.5917786486,
-18.8131186939,
-11.7112047568
],
[
18.9578554368,
-18.3365857528,
-12.4430098532
],
[
19.806926445,
-20.1924647942,
-12.3114676539
],
[
20.566402197,
-20.6501348255,
-11.6816996878
],
[
18.8936291997,
-20.8214016776,
-12.182217606
],
[
20.3448181458,
-20.0883826408,
-13.7006154978
],
[
21.6376474444,
-20.1683813304,
-14.1365280836
],
[
22.5766640465,
-20.3085685917,
-13.6075641697
],
[
21.6456808819,
-20.0899163718,
-15.5229190701
],
[
22.3883371146,
-20.161475568,
-16.183168325
],
[
20.4077482086,
-19.9239643497,
-16.0137963951
],
[
19.5092765478,
-19.8693526435,
-14.9149559617
],
[
18.13175551,
-19.6687493152,
-15.1590812443
],
[
17.4898332294,
-19.4959222388,
-14.3021791732
],
[
17.6903703343,
-19.6178309973,
-16.4804469358
],
[
16.6402384327,
-19.5193072049,
-16.7288849948
],
[
19.9548524772,
-19.8243342934,
-17.3743317786
],
[
20.6689202613,
-19.8952897305,
-18.1725450025
],
[
18.5902481608,
-19.696899534,
-17.5920835792
],
[
18.1490057199,
-19.601113404,
-18.5859158585
],
[
18.9032031556,
-19.2428257547,
-10.4457180416
],
[
19.4202424535,
-19.5812187151,
-9.4073487631
],
[
15.3691151243,
-19.4232505254,
-9.7991397958
],
[
14.3362984154,
-18.4015049541,
-9.573988078
],
[
15.1043694372,
-20.5443954641,
-10.0663383963
],
[
17.4849588278,
-19.1052108901,
-10.6507311391
],
[
17.2272684895,
-18.6646726868,
-11.5534289055
],
[
16.7085130631,
-18.7620386809,
-9.5119964147
],
[
17.143162531,
-19.2345038633,
-8.6400990712
],
[
16.6185513152,
-17.2323972501,
-9.2448018662
],
[
16.1146301505,
-16.7342448497,
-10.0813435128
],
[
15.8500992695,
-17.1195552376,
-8.4214955273
],
[
17.8797920462,
-16.6424900949,
-8.6063238881
],
[
18.3171824819,
-15.3174082142,
-8.8949187948
],
[
17.9755831199,
-14.741770553,
-9.7502236932
],
[
19.2292144745,
-14.7301690806,
-8.0077312942
],
[
19.5273645063,
-13.6979558882,
-8.0754781668
],
[
19.6697899246,
-15.4369175827,
-6.8957750533
],
[
20.5126417931,
-14.9169356482,
-5.924972395
],
[
21.0824709846,
-14.2156850321,
-6.3492432933
],
[
18.3814761478,
-17.3702892574,
-7.5130292492
],
[
18.0121126467,
-18.367931031,
-7.3268165888
],
[
19.2009267129,
-16.7250090396,
-6.6476974286
],
[
19.6109925663,
-17.2383565159,
-5.7906901319
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_83964",
"chig_aimd_train_dir16_file1616_ix126_320526"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885805663442529404015327
|
4885805663442529404015327536765229539485605445613452872718483671123863447524527591824954701178730740195622770610061018062294417149085223276545058740329694
| 2025-04-16T20:41:25
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.541712
|
[
[
-0.04034158455602247,
0.1799242286577095,
-0.9433933978953148
],
[
0.0945886418006432,
-0.26191475520560215,
-0.1205389596779288
],
[
-2.626260159374922,
-0.41299071323948017,
-3.1083104396779713
],
[
-0.42961414351948896,
0.48400711365824955,
0.9864773132812099
],
[
1.083356775546839,
-0.17286286854210897,
0.45792339468211807
],
[
-0.3558058385677879,
0.282670631739647,
0.48832571028293975
],
[
-0.10689589726931792,
-0.7293677078881066,
0.11150087468394436
],
[
-0.47756562891628407,
0.5609573295956206,
0.4550220269066262
],
[
-0.7632779793182595,
0.03357544620967753,
-0.32418953323884536
],
[
0.9151558487348599,
0.5054400557359369,
-0.5400617688536969
],
[
0.5301773634949984,
0.2570666250088778,
-0.23142552643781866
],
[
-0.7985672584848009,
0.2986392662743356,
0.38003433150413424
],
[
0.12073508846383801,
-0.12159533017364216,
-0.11238653454943386
],
[
-0.1419789876005369,
0.27370865427123414,
-0.31684565635012407
],
[
0.6745859850040474,
-1.493555581532249,
0.18229166278004708
],
[
-0.3958406963805437,
-0.28147690633069844,
0.49245701910104
],
[
0.15401883133647293,
0.41068654558964923,
-0.33118209480716043
],
[
-0.5615622114955564,
-0.656837480920891,
-0.17139330947644724
],
[
0.3137385568905949,
0.22044750091707804,
-0.021030082949873814
],
[
0.3298556785165413,
0.8863926409037406,
0.6845599185439047
],
[
-0.3141001744417499,
-0.7627230874555893,
-0.15571411429148402
],
[
0.8120365380977058,
-0.09379196316745339,
-0.5703754678547917
],
[
0.5400615076243911,
-0.14860577099677386,
-0.22925644971390569
],
[
-0.40543882435257284,
-0.4266565216456688,
0.46049954013526256
],
[
-0.33470011068590494,
-0.43000881746238634,
0.0141203637251713
],
[
-0.7911238341825867,
2.9760615090123252,
-0.05928295416832908
],
[
-0.5516209370612056,
-0.7765246752357623,
-0.13933362726590084
],
[
0.3460065096074946,
-2.4191272903216947,
-0.6603784223923611
],
[
0.04818156855018561,
0.6959279784662256,
-0.27276515116247263
],
[
0.1513652586055347,
0.9572401865088129,
0.9429511666130627
],
[
-0.7043644088306568,
0.4747256445853859,
-0.2515433612769186
],
[
0.8027539588002924,
-0.3344287750713016,
0.5968083851054966
],
[
-1.2408722318915026,
-0.9214780142702471,
0.7159414549187835
],
[
2.085841156724358,
0.3668290077779429,
-0.2264597586981723
],
[
-1.8857986170282934,
-0.40983046722190686,
0.02760568172899893
],
[
1.5040909077348976,
0.5196781848975445,
0.5016988792804066
],
[
-0.20451993380617745,
0.07375658154914592,
-0.03186100099662808
],
[
0.4885374502410112,
0.09061017389556457,
-0.07211792820959013
],
[
0.5413667371298517,
0.41566633263537534,
-0.6657689190507687
],
[
-0.3005403380572946,
0.1383394647197778,
0.015825165223013714
],
[
-0.8209156079151796,
0.005193649491907408,
-0.034352845575869075
],
[
0.4349185406313769,
-0.15804388513442527,
-0.09472408647457949
],
[
-0.354280490718499,
-0.5147436476656383,
-0.7190761195123553
],
[
-0.30997204663467587,
-0.017965335291552992,
0.15672467986110256
],
[
1.083030940968306,
-1.5851797686800413,
1.54101051627801
],
[
0.30145422973578434,
-0.10812572946638219,
-0.14987626516797437
],
[
-1.3246016612462035,
-0.053659936216343185,
-1.697680408734491
],
[
0.22408125498400003,
0.09395085589272688,
-0.7007586471165381
],
[
-0.5843167235160119,
1.8751174459599698,
1.3226766869817608
],
[
0.40207756510529885,
-0.22245156235386204,
-0.04694549406116734
],
[
0.5026178839783303,
-0.9270487210537396,
-0.2459706544565531
],
[
-3.511625137795204,
-1.9183707032433714,
-2.030547367256954
],
[
1.3413169353963217,
0.5460357701471795,
1.6332242598731292
],
[
4.672853495925645,
1.6041930824758577,
3.6374747559249454
],
[
0.27732861216544175,
1.789165812371282,
-0.7622923992432886
],
[
-0.24719324026151912,
-1.0985940768707367,
0.8491691029478449
],
[
-0.07660154012140932,
0.023928163589933986,
1.264223704577422
],
[
0.12395832884005777,
0.6943759879488802,
0.49553595477603396
],
[
0.08601097345819107,
-0.3201169982934191,
0.08265654971108646
],
[
0.08392454315591132,
-0.38729429936291077,
-0.6504344567519325
],
[
0.6939350083903851,
-0.8873876878199094,
-0.02757655738253705
],
[
-0.6756638062353638,
-0.3817619443068809,
-0.1545490152606331
],
[
-1.1074626403720664,
-0.12318263290663135,
-0.39429531278772506
],
[
-0.2504510935207619,
0.35786766705596307,
0.020899324076610923
],
[
0.4079308811806248,
0.01916851665714502,
-0.04426260106178786
],
[
1.7054392674235,
-0.33678113136464305,
-0.28792637761446205
],
[
-0.019112170040104362,
1.4125304959125307,
0.4666008281291513
],
[
0.21456264140307268,
-0.20949560376919807,
-0.5885496995145766
],
[
0.9550375118865757,
-3.0599507072989294,
-1.8323894391764421
],
[
-0.6701832943119875,
2.5825525236465463,
1.8715353282191678
],
[
-1.5818710246866559,
0.4059255680200837,
0.5677068091314416
],
[
0.8408314607992365,
-0.36574974434316726,
-0.35152209156517905
],
[
0.35416254840805356,
0.6238825196198955,
-0.650921736483748
],
[
-0.4535681633684233,
0.8025586109811621,
-0.4555866822146021
],
[
-0.5920746162008168,
-1.2222654806931377,
-0.5321159107987902
],
[
0.39111490585424624,
0.3471649010316905,
0.021021323604712566
],
[
0.16447853709736,
0.29541997971250517,
0.42775980457088825
],
[
-0.10958204747160451,
1.1975342465154368,
0.5500856652194336
],
[
0.004043443252627622,
-0.05445784480418129,
-0.901506331785484
],
[
0.6454368734597463,
-0.6028052494055168,
0.3500825738696882
],
[
1.0507214800031648,
-0.3030902054749553,
0.39427687435255493
],
[
-0.3170733258535741,
0.3043074197523201,
-0.05308112826649607
],
[
-0.5862569851371232,
-0.5758708616851846,
0.021901998344282397
],
[
-0.37922834385578547,
1.1440238259807431,
-0.01337040976292393
],
[
0.1790634563258779,
-0.5313830564715205,
1.313136810423794
],
[
0.46555216389796006,
0.593634560606297,
-0.8585079009687846
],
[
-0.2098212805216921,
-0.0824961249847798,
0.7076398460875486
],
[
0.3311291441710956,
-0.05378111668172549,
0.169372679026713
],
[
0.12388387848789509,
0.06344863913039397,
0.3426408121831601
],
[
-0.44106467843171104,
0.34207144930540206,
-0.8255739985594333
],
[
0.44411284075025004,
-0.26818806541852114,
0.04958551007958822
],
[
0.3016102026793374,
-0.23363547738467885,
0.44391456770712207
],
[
-0.08503532553911901,
0.18389622841633016,
-0.03736198132457189
],
[
-0.18150496800438962,
-0.6117360371832686,
0.03148644443141847
],
[
-0.13701713013706224,
0.3552828711032014,
0.6473728520086974
],
[
0.14810836862935722,
0.776422994449605,
-0.35763222325952576
],
[
0.18835933382764136,
-0.35604494229564543,
0.03669847521458534
],
[
0.06942078188621109,
0.27906305774721907,
0.3959622822955778
],
[
0.2818202187824749,
-0.5591585045956483,
-0.10605930497510756
],
[
-0.7602927569355948,
0.7834666072992404,
0.09350782731686416
],
[
0.04437497048037549,
-1.0493472424227464,
0.11209286655032029
],
[
-0.8340495099164729,
-0.4920081781731225,
-1.5144507068919963
],
[
0.11175789983063752,
0.16284351647783846,
-0.22564878864504248
],
[
0.010031308747289632,
-0.14731962483633212,
0.10563420870263489
],
[
-1.1610731198943105,
-0.2306379336864224,
0.6384886746140669
],
[
1.8419187604377698,
0.21812016277204738,
-0.2759280775015694
],
[
0.9338013543892008,
1.6476653424362608,
-0.11808025040344967
],
[
-1.259828989542606,
-0.459980980915212,
0.5861067157000809
],
[
-0.09718920403046735,
-0.7884493576649045,
0.05956677436684044
],
[
0.16646020628458452,
0.37480102141709626,
-0.4539337238494132
],
[
0.3231968319441518,
0.2154160829875093,
-0.40571588252165713
],
[
-0.3146527914325486,
-0.033483014573629954,
-0.38224607023905616
],
[
-0.08908260287603746,
-0.21800709402083895,
0.9079437266561299
],
[
-0.1802030691725784,
-0.09421234098558944,
-0.1704082382543949
],
[
-0.46170099085670346,
0.8757008764428377,
-0.12102291689951077
],
[
0.9304995411358356,
-0.606362980302164,
0.2008440864462144
],
[
0.05587327225962478,
0.34134524816201534,
0.6968006122412252
],
[
0.06684611129018914,
-0.09636004316578027,
-0.18090117728103353
],
[
-2.1956448218871607,
-2.154043761050139,
-0.29178240516698545
],
[
2.78151078757053,
0.7024479517300397,
1.1068314722732313
],
[
-0.5457950364572992,
0.376867301688025,
0.9417509648942403
],
[
-0.7070154590661106,
0.09042257315803538,
-0.46933470710252473
],
[
0.33214219141911955,
-1.4624491713180467,
0.11297599303577091
],
[
0.8005616789275165,
0.4185642853819212,
0.38396520941619483
],
[
0.23932956059240593,
-0.418718364413007,
-1.4000376397431995
],
[
-0.14176657552123068,
0.11110899807153024,
-0.7260586101467027
],
[
-0.6397578653598768,
-0.6001021927690933,
0.15366703981681132
],
[
0.18794013698365877,
1.1500627618046957,
0.953210789773651
],
[
-1.1593422934268742,
-1.2162652966040224,
0.10511348889853399
],
[
0.2896571469379875,
-0.15933040136971693,
0.08960957585664675
],
[
0.8015484644668883,
1.8599846798966233,
0.4466508249556339
],
[
0.06459668206448481,
0.12417811792611519,
-0.26351155471231386
],
[
-0.439100076225801,
-0.7685243835242523,
-0.6619243937511179
],
[
-0.07158042714372802,
-0.5775847708339295,
0.5510565048865952
],
[
-1.2132981888410344,
-1.3685040733546026,
-0.36187173815415197
],
[
0.08078679279116434,
0.3045245149111611,
0.4285366896418839
],
[
2.0531218487474723,
2.878443788238162,
-0.08782495247904046
],
[
-0.10000090212559318,
-0.4869676988520077,
-0.6349623837528323
],
[
0.38910947024246806,
-0.7237031708033247,
-0.1828879975836325
],
[
-0.2891149546291748,
-0.05608645170001688,
-0.06501329926907229
],
[
-0.7699555201128477,
-0.11830679063437974,
0.8263943021179695
],
[
0.18661804458227887,
-0.14454763359569306,
0.1923397146931575
],
[
-0.27805218196779985,
1.4275768005179232,
-0.14049501466369804
],
[
-0.1940252940679123,
-1.289108873565863,
-0.08449662717227181
],
[
-0.11249951350306842,
-1.0693497037062416,
0.25580096357983517
],
[
-0.9092448200309149,
0.6195851288283342,
0.9151304577905606
],
[
1.346339634797808,
0.20669845560217948,
-1.3954306677339774
],
[
-0.0664729697170528,
0.5367045994777425,
0.9153938966609397
],
[
-0.14919101988169295,
0.04383240265443562,
0.22694793912686526
],
[
0.15381265610684353,
0.0523703695846782,
-1.5083376037142957
],
[
-0.08761062199701954,
0.061821599610393387,
0.11873088552784669
],
[
-0.40374959865209076,
1.2617524100369069,
0.07081196127556827
],
[
0.40229223028736794,
-0.12458827514766048,
-0.011853641663648495
],
[
-0.5171056177416622,
-0.05635305525459062,
0.39194648036887375
],
[
-0.37928713133415254,
-0.0027130894744507167,
0.2827362873718466
],
[
-0.29658820805274894,
-1.130431523691622,
1.232316065986287
],
[
0.3729269025119945,
-0.12810930060569928,
0.23410772554685452
],
[
0.594838776004558,
-0.05837562315500978,
-0.8046729574443643
],
[
-0.7159418930220984,
-0.7821885782952498,
-0.24985757509562997
],
[
0.22151255456607177,
0.3000154358631617,
0.5619514268344172
],
[
-0.0046508041098301004,
0.7113527499129995,
0.3086072459629307
],
[
-0.2693453955986621,
0.3898798354653723,
-0.7181908950290421
],
[
0.4104250196797077,
0.31731838071155516,
0.923422213378916
],
[
-0.437490253349738,
-0.6655286969349457,
-0.6273334186150109
],
[
0.8873465632522107,
0.43950894090651016,
0.07952415454710907
],
[
-0.3381641473381929,
-0.5787512168283885,
-0.20436888340235618
]
] |
[] | null | null | null | null | null | null | 6.135162
| 1.121378
| null |
CO_5673480331894589225220017
|
5673480331894589225220017796464770742836146232298793858271403028481096935768362890019510520542174081014260276413197423394107999022291320735106691088500482
|
7101356472805298589118902600246238400466666078542084481887023438207476806087788678901864359168040788721936255049317407544199105570219143518092978160145616
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.8528093298,
-13.9894345722,
-19.8569661256
],
[
10.8538512397,
-14.0722497596,
-19.6440551182
],
[
13.136063118,
-14.8476941343,
-18.2561190805
],
[
12.1011894094,
-14.6502163736,
-20.6311345743
],
[
12.0226048694,
-12.6242946176,
-20.4406273402
],
[
13.1153459021,
-12.5411916633,
-20.6122817325
],
[
11.3763112094,
-12.404351527,
-21.8156498039
],
[
11.6783596215,
-13.2868478064,
-22.4419531561
],
[
10.3133887529,
-12.4320158824,
-21.6324722082
],
[
11.8462244086,
-11.1751910422,
-22.5390150925
],
[
13.1109701585,
-11.2743247827,
-23.1550153534
],
[
13.7582692971,
-12.1758737762,
-23.1453691558
],
[
13.6836870327,
-10.199784141,
-23.824743343
],
[
14.709766841,
-10.3266411278,
-24.1627657575
],
[
12.9946835675,
-8.9900376122,
-24.0167680571
],
[
13.6349797626,
-8.0268150348,
-24.7599372394
],
[
13.1653370045,
-7.2143217466,
-24.5245151391
],
[
11.2179588376,
-9.9203698866,
-22.6431950886
],
[
10.2333175477,
-9.8141179248,
-22.1741042518
],
[
11.7353740059,
-8.8741501614,
-23.4316971796
],
[
11.3205744081,
-7.8496382485,
-23.3980692033
],
[
11.5107315216,
-11.660865279,
-19.3218575378
],
[
10.3940006325,
-11.7848444889,
-18.8259781441
],
[
12.4618692406,
-10.7383549404,
-18.9377419902
],
[
13.3206409779,
-10.6548189356,
-19.4742325008
],
[
12.448587517,
-10.0869932603,
-17.6296827868
],
[
13.234832448,
-9.2788245213,
-17.6694522644
],
[
11.0800089331,
-9.2717146166,
-17.473151488
],
[
10.313522069,
-10.0720841271,
-17.4273506854
],
[
11.0654732376,
-8.8210414806,
-16.5125487524
],
[
10.9318331508,
-8.3474633781,
-18.675065725
],
[
9.7187614621,
-8.096485815,
-19.3739215034
],
[
8.8180812166,
-8.4879855466,
-19.0103709296
],
[
9.6209670821,
-7.3250991029,
-20.5159783362
],
[
8.8222165033,
-7.0702863773,
-21.156846466
],
[
10.7847279293,
-6.7562498298,
-20.9991905856
],
[
10.8137300815,
-5.9934291007,
-22.1485296441
],
[
9.8842009098,
-5.8970696822,
-22.4363470742
],
[
12.0469542705,
-7.6614399062,
-19.1489393179
],
[
13.0246449802,
-7.7556926302,
-18.6717249723
],
[
11.991493376,
-6.8624428083,
-20.2907233281
],
[
12.8068716569,
-6.239715761,
-20.6209598177
],
[
12.9859384209,
-10.9407074599,
-16.46990423
],
[
12.4564658088,
-11.1599372745,
-15.3984552155
],
[
14.1592796932,
-11.4671996714,
-16.9153012925
],
[
14.6831512169,
-10.8998526025,
-17.5617357446
],
[
14.9443173852,
-12.5299069756,
-16.1778650781
],
[
14.2028979409,
-13.1585456532,
-15.6577481219
],
[
15.7496010023,
-13.3251453339,
-17.2958077672
],
[
16.3078750105,
-12.5545238973,
-17.8295402549
],
[
16.4127058239,
-13.9333876193,
-16.7058358238
],
[
14.8183648119,
-13.9608589009,
-18.2515439625
],
[
14.7534271817,
-13.8871584911,
-19.4812404547
],
[
13.7778238639,
-14.6684644812,
-17.6343025102
],
[
15.9294398468,
-11.9716990312,
-15.1981430725
],
[
16.7362639322,
-11.1144304135,
-15.5960524528
],
[
15.7885485501,
-12.4414378907,
-13.9453763484
],
[
14.5674757249,
-13.1374575532,
-13.381075587
],
[
13.6819413937,
-12.5749577752,
-13.7105709176
],
[
14.5109036609,
-14.1795608128,
-13.6598024336
],
[
16.8375659859,
-12.2017345532,
-12.944714741
],
[
17.0116021555,
-11.1409195289,
-12.6610052616
],
[
16.3659613852,
-13.1336131127,
-11.78348107
],
[
16.8699093804,
-12.9930564073,
-10.8251728811
],
[
16.5740026501,
-14.1602166209,
-12.1043652957
],
[
14.7646845265,
-13.0996602209,
-11.848528067
],
[
14.2831010531,
-12.2458792432,
-11.4442621285
],
[
14.3208804364,
-13.9272061031,
-11.2756966549
],
[
18.1866572337,
-12.7319520617,
-13.5372000844
],
[
18.2615644691,
-13.7774819769,
-14.2665499667
],
[
19.2883223403,
-12.0553989183,
-13.1578848998
],
[
19.0630679223,
-11.2349572552,
-12.5807633322
],
[
20.6800499088,
-12.3982834462,
-13.3772014644
],
[
20.8390223124,
-12.810249981,
-14.379618234
],
[
21.4549937313,
-11.0377651635,
-13.0990047763
],
[
21.17443942,
-10.798764887,
-12.0699222978
],
[
22.5142087957,
-11.2931408779,
-13.1592538806
],
[
21.1913668008,
-9.9112115664,
-14.1173387633
],
[
21.7787488431,
-10.1672711261,
-14.9823944825
],
[
20.1402767981,
-9.6906680152,
-14.4376763794
],
[
21.8640814367,
-8.5246219395,
-13.6009269105
],
[
22.4829682439,
-8.6896253183,
-12.5175815296
],
[
21.8242382847,
-7.5239380071,
-14.3492184051
],
[
21.1074455069,
-13.5663202535,
-12.4864339152
],
[
20.996975987,
-13.4701708917,
-11.2807978783
],
[
21.6266730684,
-14.6288216554,
-13.1568915971
],
[
21.5517845371,
-14.6468684857,
-14.1806839531
],
[
22.1785745657,
-15.8028403778,
-12.5381771603
],
[
22.2660929893,
-15.5751123333,
-11.47844897
],
[
21.1587166717,
-16.9495006004,
-12.7054155062
],
[
21.5492838084,
-17.8984235651,
-12.3522638154
],
[
20.7703130344,
-17.0459348594,
-14.0937611364
],
[
21.4959238825,
-17.5385649244,
-14.5165157514
],
[
19.8960147187,
-16.6368413542,
-11.9218956957
],
[
20.1854914855,
-16.2812838296,
-10.9494157223
],
[
19.2319938176,
-15.945964247,
-12.4177658915
],
[
19.2781824641,
-17.5258123845,
-11.7929373894
],
[
23.6325762192,
-16.0490782427,
-13.0818078636
],
[
23.8932218259,
-17.0299270294,
-13.7495024263
],
[
24.5929086987,
-15.1015644896,
-12.6791420582
],
[
24.2426849235,
-14.1273383034,
-12.5803247832
],
[
26.0613973936,
-15.1708421013,
-12.8239385227
],
[
26.3861370154,
-14.645436685,
-13.71961498
],
[
26.3255116258,
-16.2185031745,
-12.9793835118
],
[
26.8619013283,
-14.6486766317,
-11.6559340347
],
[
28.0516422532,
-14.4955883255,
-11.7269771017
],
[
26.0951712782,
-14.4782619418,
-10.5557127012
],
[
25.1747576499,
-14.8017023187,
-10.7265581487
],
[
26.6075934011,
-14.6586581094,
-9.2150696457
],
[
27.6923619245,
-14.7698556092,
-9.2387524512
],
[
26.3612808579,
-13.6161783793,
-8.1232460846
],
[
25.4015966618,
-13.1050374125,
-8.1934749234
],
[
27.4378991276,
-12.6571612101,
-8.2136653115
],
[
27.3794153603,
-12.1944060786,
-9.0595281385
],
[
26.4348350232,
-14.2784178685,
-6.7690167532
],
[
27.3129496645,
-14.868320479,
-6.6656818968
],
[
26.4745914055,
-13.4600321141,
-6.0706618402
],
[
25.5686621705,
-14.8968444359,
-6.5502885375
],
[
26.083828634,
-16.0415481966,
-8.9062331509
],
[
24.912810421,
-16.4120831751,
-9.2124383923
],
[
27.0861007314,
-16.8974689765,
-8.4911201141
],
[
27.9527606117,
-16.4610008284,
-8.1477242157
],
[
26.8526247557,
-18.1476623196,
-7.7827661834
],
[
26.3138905195,
-18.8615102749,
-8.4640010919
],
[
28.2949661442,
-18.6054311753,
-7.3491611321
],
[
28.6769094076,
-17.910976254,
-6.5701439683
],
[
28.3428443658,
-19.5559223799,
-6.839823701
],
[
29.1793133958,
-18.6982397296,
-8.6075164392
],
[
29.0380358732,
-19.4275903416,
-9.7362651646
],
[
28.231570888,
-20.115653077,
-9.9807101542
],
[
29.9979007571,
-19.1491645204,
-10.6744233752
],
[
29.91300304,
-19.4504905321,
-11.6275791154
],
[
30.6929406708,
-17.9848165104,
-10.2183101708
],
[
30.232669016,
-17.7622238424,
-8.9122408438
],
[
30.8258057239,
-16.7772243112,
-8.109811091
],
[
30.5154476385,
-16.6964369448,
-7.0839928877
],
[
31.724401598,
-15.9840001976,
-8.7116174792
],
[
32.1457727202,
-15.1666910192,
-8.0853948543
],
[
31.5797173496,
-17.0876443178,
-10.8450953551
],
[
31.9280039131,
-17.2193335055,
-11.8664058135
],
[
32.1033698051,
-16.0652866784,
-10.0841691759
],
[
32.6985755852,
-15.2873602001,
-10.5533286873
],
[
26.054487994,
-18.0776073176,
-6.4706430474
],
[
26.139692364,
-17.0258188965,
-5.803801546
],
[
23.9933535001,
-20.7069909934,
-4.719064918
],
[
24.6442334107,
-21.5566924374,
-5.4138903156
],
[
23.1261023926,
-20.8469630063,
-3.8007665454
],
[
25.3392915576,
-19.1805841754,
-6.199980602
],
[
25.445671037,
-20.0508817854,
-6.7189334576
],
[
24.2904620322,
-19.2205962027,
-5.1379339095
],
[
24.6343860194,
-18.6092936725,
-4.3038401626
],
[
23.0154972048,
-18.6566830249,
-5.7968665405
],
[
22.6062178504,
-19.340362927,
-6.5533612137
],
[
22.2869245814,
-18.6637670983,
-4.9973057002
],
[
22.986750035,
-17.2054522037,
-6.3991178616
],
[
23.4598005691,
-16.0867864489,
-5.6748736948
],
[
23.962050896,
-16.2949031602,
-4.7442281675
],
[
23.2378940148,
-14.7658982338,
-5.9901034974
],
[
23.7569179747,
-13.914878931,
-5.4910995458
],
[
22.6119226564,
-14.5679680834,
-7.221321968
],
[
22.6687244244,
-13.2902209281,
-7.6763813482
],
[
22.2217540579,
-13.2883507155,
-8.5232182054
],
[
22.255599928,
-16.9138985069,
-7.5637065542
],
[
21.8795487757,
-17.7272235323,
-8.1339970787
],
[
22.0228981138,
-15.593542817,
-7.9562329632
],
[
21.6093370703,
-15.2511095101,
-8.9007674027
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_124771",
"chig_aimd_train_dir47_file4776_ix140_948140"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885220397367124208827067
|
4885220397367124208827067860160819574869491811698354191408216438398601707696239284784104972448711613835629827712329703155646368250197101438471904467320131
| 2025-04-16T18:04:10
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.004275
|
[
[
0.9487803489101234,
-0.46007893646262255,
0.7282646372116982
],
[
-0.731288420849498,
0.2715437572162145,
-0.07678973678829244
],
[
-0.6604026459682,
0.39048796912593786,
0.020034701333656868
],
[
0.31599022561336904,
0.6758653473659533,
0.37581193257131734
],
[
0.01597145363428071,
0.7325818079597608,
-1.4866416445427126
],
[
1.2614443717048338,
0.9287466680034426,
0.5975117395691772
],
[
0.6137857647680787,
-1.030699687751038,
0.14752410207547365
],
[
-0.7257950814787497,
-0.2175631729115146,
-0.5196064420782912
],
[
0.553785110293357,
-1.114748146116627,
-0.7491157209431651
],
[
-0.6455048148483721,
0.8485818458626372,
0.7878831377022324
],
[
1.068686559507689,
1.1041728491090468,
0.09636162686844688
],
[
-0.5933474559934926,
-1.0610529874822139,
-0.02143107265546749
],
[
-0.5835109345107812,
-0.7229603217339683,
0.5889538511832263
],
[
0.265707214239234,
0.3742176446755357,
0.24404404478781028
],
[
-0.6361157356283365,
-0.7224549246613378,
-1.358807763980659
],
[
-0.07528410903045539,
0.790549287535791,
-0.518760143482686
],
[
0.69708022011718,
-0.3554176817518433,
0.4342192896447088
],
[
1.160691292446755,
-0.08749805393531393,
-0.17746972354237114
],
[
-0.5531792977640192,
-0.15230391808758387,
0.18977765385341924
],
[
0.03544336363990441,
0.8867534312287604,
0.7533480275416334
],
[
0.277616573936906,
-0.4534630757167358,
-0.14454527708966336
],
[
0.2672408561189832,
-2.042275248778952,
-3.6562400297737336
],
[
-0.9953081618015097,
1.0759738312712026,
3.184359664854967
],
[
0.15430369645220762,
0.8720511520134581,
0.589720885732481
],
[
-0.5394683211781688,
-0.030786622005643794,
1.040103869290317
],
[
1.271635242577493,
0.4029160104948975,
-0.10153999444596301
],
[
0.5956496617023912,
0.40975869447012897,
0.7332334635111336
],
[
0.6162176327313834,
-0.5991500309972989,
0.48558088416896883
],
[
0.38589682870110475,
-0.18176401767820297,
-0.8105339906687667
],
[
-0.24261223879911875,
-0.7691038227782553,
0.4183086289679451
],
[
1.0304648616530634,
0.9554876453553294,
-0.7023683965218588
],
[
0.8280903905300069,
-0.30181102542933586,
0.8680311649755834
],
[
-0.1889408738006453,
-0.23639956643881643,
-0.23358145462000468
],
[
-1.6754789164333472,
1.1952248869331523,
-1.1079267060704645
],
[
0.3616686432534205,
-0.7273283995430052,
0.3202583097421822
],
[
-0.32105245227419454,
0.2981216730584889,
-0.30938327931754384
],
[
1.4656248570760504,
-0.1316041922486003,
-0.6003312582166465
],
[
-0.025355044317755128,
0.24012970595617528,
0.8891745588580013
],
[
0.40320909617035017,
-0.5139280924939633,
0.6394339546263357
],
[
-0.1438317510098868,
0.04679973082965061,
0.3290753811377381
],
[
-2.6054216853997385,
-0.2937540387950442,
0.23861304398130534
],
[
0.16325893638144087,
-0.13250645922298043,
0.04037297288980158
],
[
0.05107110753617274,
-0.5031289464615312,
-4.176896295288262
],
[
-1.1159730530528207,
0.3546299393378239,
1.0591114142722962
],
[
-0.8822736996605884,
0.452092002820512,
2.4480065084548515
],
[
0.3039281937132687,
-0.3813556728712599,
-0.5410086271263552
],
[
0.6003186620660558,
0.21654939095606798,
0.01046798618565427
],
[
0.3276935134846785,
-0.9120393069243803,
-0.02077900621216558
],
[
-0.2739316869545057,
1.1565874943399255,
0.1676752708624534
],
[
-0.6479028672222643,
-0.11756986004148363,
0.20857142074451387
],
[
0.6249930407737974,
0.05525688266453941,
-0.15467879724513772
],
[
1.0048638427324796,
0.5211277708058644,
-1.7505206346005133
],
[
-0.5579021140858242,
-1.4624191462747074,
0.9206130377792747
],
[
-0.7588903174747008,
0.07802236359470144,
0.6906125471373047
],
[
-1.6744298794061674,
0.12431308095851884,
-0.8811302881043989
],
[
1.628626501639215,
0.7585793920145707,
0.4361169817735235
],
[
-1.2019162973711972,
0.1378971599667833,
0.6139128228928422
],
[
1.0042559403686953,
0.6482961996438307,
1.171363570834126
],
[
-0.6819554487590475,
-0.025337824952678906,
-0.06749391915157824
],
[
0.270187261459484,
0.019525021188866058,
-0.564466880012173
],
[
0.07731411380267503,
-1.1202396351131254,
-0.16109798769853337
],
[
0.05201622428012547,
-0.0187617853491002,
0.5772096455507519
],
[
0.32570175159437753,
0.7516787886041864,
0.3785402332105557
],
[
-0.24135072166416766,
-0.41153603608083517,
0.2776446152702041
],
[
0.452942081077636,
-0.11192775874447883,
-0.38730488731321283
],
[
-0.15685758027044558,
0.032141324532035304,
0.2862683579314727
],
[
-0.5649606795920801,
-0.832059266421512,
-0.37983911157851824
],
[
0.8093095708163827,
0.2511557622943875,
0.6025435030833485
],
[
-2.565126267681245,
-0.3928599230594941,
-3.461266236586586
],
[
1.0236385589322186,
0.15895969521562978,
1.2660019822598076
],
[
1.8209313912005385,
1.8137638821891953,
0.4580778846051329
],
[
-0.3203271164528834,
-0.18585098826391516,
-1.364641558607651
],
[
0.7045611444304745,
0.27034787122321563,
0.9893645311359691
],
[
-0.0478428439380929,
0.2960146682272361,
-0.10779683088578286
],
[
-1.5512033164379384,
1.3969168583987772,
0.6711138284741698
],
[
0.3783175869289657,
-0.5673695294439467,
-0.5713891328012783
],
[
0.4414576815955066,
-1.4089989042732984,
-0.5355935340961202
],
[
-1.2765749608572983,
1.1899183074681052,
0.6008713797389827
],
[
-0.15748503945736567,
-0.1932913893811421,
0.16097495958004002
],
[
0.23766553535652107,
-0.8554269407666706,
-0.057556299206370495
],
[
-0.10648363660763292,
-0.6473466991455894,
-1.3916385461215321
],
[
1.680992917409504,
0.7002212467328044,
0.33835110044473476
],
[
-1.6533613875849202,
-0.4728477052016863,
0.48025173830149165
],
[
0.5364292583471163,
-0.7670834154618864,
1.77339019636108
],
[
0.08676862280040613,
0.025757778273192967,
-0.8012066377567889
],
[
0.5080889508296175,
0.850740157762239,
0.6277425989477979
],
[
-0.31822961655876897,
-0.37311235355002775,
-0.00746796353013101
],
[
-0.10393341816309247,
-0.814229329544539,
-0.6207340370845006
],
[
0.1461904502773106,
0.22841125045829586,
-0.26921351561629503
],
[
0.5376650661645515,
-0.11236972879742521,
0.5864884315809534
],
[
-0.7491905440913162,
0.1577312154244509,
0.04368656867331523
],
[
-0.34065374153580974,
-0.17631362059573985,
-0.9901844482928236
],
[
0.4374581194239819,
-0.6780155094554408,
0.3504903881908968
],
[
-0.10724387647379752,
1.7513117675532313,
0.9064150780657163
],
[
1.0981759603187793,
-0.30728339298487506,
-0.9849103320113035
],
[
-0.25494141576037466,
-0.5095975636765014,
0.7144429701497778
],
[
0.01989408649637595,
-0.3216638812336077,
-0.6205484554318144
],
[
-0.7939898734156032,
1.3063696298813643,
0.05565529000959939
],
[
-0.16318615680838008,
-0.5431226769854497,
-0.010366618330436296
],
[
-0.8775743586015067,
-0.5416704325247153,
-0.4049085315828686
],
[
0.48494492414505475,
-0.8387979403159425,
-0.014294241760728403
],
[
1.7551877356094336,
0.815233239209136,
0.3356590698619283
],
[
-0.3872149210287391,
-0.6418589680415009,
0.2772178210072435
],
[
-0.7580652600870262,
-0.15696350059054542,
0.3330764589834644
],
[
2.2936203995989306,
0.9789595746837629,
1.4265966382299098
],
[
-2.7437123655466515,
-1.341869179591132,
-1.289261083174729
],
[
1.9012566843270067,
0.9615257539531468,
0.3072996572303018
],
[
-1.6226895187152799,
-1.0782233856692827,
-1.042646117519891
],
[
0.12231173521806007,
2.9024131036071807,
-0.9552274065439467
],
[
0.514707791222274,
-0.04357258834067496,
0.34005795368108344
],
[
-0.4185922995038333,
-0.9124092783710448,
1.922726013470086
],
[
-1.0304255575270898,
-1.310044260892372,
0.12406695125078983
],
[
1.2007536446439497,
-0.7351574636079568,
-1.0318932634973634
],
[
-0.3327902632309531,
0.788631967834237,
0.6306637031415734
],
[
0.7220180485798552,
0.12215023836314406,
-1.3919318331612416
],
[
-0.22681415706861507,
0.34217480087066116,
0.43050484293367014
],
[
-0.37676327255925385,
-0.012812671589275487,
-0.1506644103105069
],
[
0.08837492180197894,
-0.2999163891391716,
0.03861835550756435
],
[
-2.415085025322082,
-3.869378927921794,
-1.0586904269191133
],
[
1.1794812361381133,
3.6932395908112627,
0.6815297048555874
],
[
-0.4127992947444918,
0.3595879627170077,
-0.2346861879120991
],
[
0.47875008612715275,
-0.3897195359114413,
-0.1405598648388713
],
[
1.7643492813829493,
-0.23450241037430636,
-0.7104825433936334
],
[
-0.43298919077606146,
-0.04263645407524888,
0.4814538502596129
],
[
-0.9363946294098476,
-0.8683198396853616,
0.665315397764455
],
[
0.4972667948491631,
0.521428864792224,
0.5030082095417411
],
[
-0.15929772049510169,
-0.3310489522164818,
0.41146888654354286
],
[
0.7631281153308689,
1.345377812983975,
-0.6766615089828086
],
[
-1.2354737105953564,
0.21943584417087994,
-0.1481146898343307
],
[
-0.6611110100480477,
0.16432405261662245,
0.5418694484386817
],
[
0.252677354972405,
1.2734260320551727,
-1.112113066243631
],
[
0.4458770855208627,
-0.603471346039453,
0.9258051362221786
],
[
-0.2759018865425209,
-0.7269568525570899,
0.2549772041752739
],
[
0.35555599722700515,
-1.1396360253591158,
-0.70151776315246
],
[
1.6182797612262694,
-0.8856090046878723,
0.16348083979219238
],
[
0.03600592095001777,
-0.0581917122814255,
-0.6617627390701629
],
[
-1.3109754835026208,
0.8725945416232558,
1.1172487935792468
],
[
-0.19321348862523155,
0.43102319534718697,
-0.35189816924686745
],
[
0.911929043667071,
-0.4199335459998358,
-1.2479096106126
],
[
-0.17865090450236246,
-0.3661691126188818,
0.8939199306976819
],
[
0.17702517112889105,
-0.2945295442487684,
0.2495388181986019
],
[
-0.5183215476416065,
0.4726721155699483,
0.13478767951097703
],
[
-2.6069042542290584,
1.2843253350361445,
1.8249456366359618
],
[
2.1968287947353584,
-0.8272482090171072,
-1.3358429106673735
],
[
-0.7414243464914968,
0.710237907590997,
-0.8263603504716269
],
[
-0.2413910897553348,
0.18805413092199205,
0.5563918549500858
],
[
0.2691543934378799,
-0.2655506780199902,
-0.22383558242755622
],
[
1.562078771360199,
0.44774061647566243,
-1.0687209519784853
],
[
-0.4514409649676018,
0.4733310637727758,
0.9868958243982645
],
[
0.372866776233435,
-0.9603882527100018,
0.24090187529397294
],
[
0.18395631387781056,
-0.3544901952648958,
0.15868684664796345
],
[
0.19166342739515532,
-1.1316818460623628,
-0.20808146613345213
],
[
0.31478672043228334,
0.1370574084306555,
0.281458100541817
],
[
-0.18078637244339674,
0.32468263620727006,
-0.20030359484902818
],
[
1.2769772621516984,
-0.7787459515614857,
1.8954846296137653
],
[
-0.8058374605458613,
0.8611737705250672,
-0.8085551596291045
],
[
0.41172789267913856,
-0.06251573485648897,
0.06047728094890878
],
[
0.6882820279812478,
1.5707221361519297,
-2.356718376482183
],
[
0.3256394728951835,
-0.01582887957720604,
0.3576680633760585
],
[
-2.236033403227986,
-0.69117915078052,
0.5767806553289392
],
[
0.05198274066962249,
0.8462541349216179,
-0.1058191590511653
],
[
0.48281199230519795,
-0.7362656228135517,
0.040841226420508886
],
[
-2.2245151310125335,
0.35615978250808406,
0.31172707490884205
],
[
0.8391123488334838,
0.13223698758831973,
-0.35328006139017454
],
[
0.5747180349894307,
-2.52307799315719,
2.0812552789815824
],
[
0.03871777230640438,
0.34972065155100973,
-0.6017516299809306
]
] |
[] | null | null | null | null | null | null | 4.682473
| 1.338117
| null |
CO_1081369319736783611191815
|
10813693197367836111918157749151595893138463537873426505328814694452012495777148394271208000975378118275696040294320981645876033667424441485083739734032641
|
5017299626221526788143149203074554474261854196830793273252000037082689821166327001446414619980024718116522091731731543060534954290225818831544735485606610
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.1932683056,
-14.0648781837,
-17.187776568
],
[
12.9420501827,
-14.3127262276,
-16.4890733757
],
[
12.7578046188,
-13.9861744144,
-18.079188196
],
[
11.5582233871,
-14.8832281484,
-17.285756651
],
[
11.4861658259,
-12.6901892474,
-17.0117248066
],
[
10.5117908586,
-12.9231371393,
-17.5676524771
],
[
11.1543022771,
-12.1855961107,
-15.5619146695
],
[
12.0933881743,
-12.1041501601,
-14.9461636301
],
[
10.6688291706,
-11.162344642,
-15.50296264
],
[
10.1850046082,
-13.2333475181,
-15.0019229939
],
[
8.8168098078,
-13.1007201087,
-15.3165158963
],
[
8.6104501865,
-12.1938531079,
-15.9255852537
],
[
7.8761541917,
-13.8682202397,
-14.6590439961
],
[
6.8220009942,
-13.884852801,
-14.9660102202
],
[
8.2769804837,
-14.7055951208,
-13.5790411426
],
[
7.3796704248,
-15.483683914,
-12.8701536055
],
[
6.4798473311,
-15.2222066417,
-13.1809091725
],
[
10.5563132131,
-14.1449774982,
-14.0200521501
],
[
11.6338078404,
-14.2052894347,
-13.7878870806
],
[
9.624154378,
-14.9188507683,
-13.3385010277
],
[
9.8785784111,
-15.4709629518,
-12.445335764
],
[
12.4438431031,
-11.810089175,
-17.9567061921
],
[
12.8206067996,
-12.366472263,
-19.0542005357
],
[
12.7335518327,
-10.5542249997,
-17.6787161581
],
[
12.5969531695,
-10.2037675896,
-16.7578463883
],
[
13.7065436256,
-9.7192554624,
-18.394421356
],
[
13.6740163796,
-10.1072840159,
-19.4391189328
],
[
13.2026515529,
-8.2045145562,
-18.3599795566
],
[
12.827003193,
-7.9491278664,
-17.3288620518
],
[
14.0256882685,
-7.4924807397,
-18.6113172456
],
[
12.1313156975,
-8.0428844547,
-19.3891973958
],
[
12.4951181335,
-7.6644541984,
-20.7060877355
],
[
13.5421973553,
-7.3892179807,
-20.8594022133
],
[
11.5876016975,
-7.5712027393,
-21.7338776133
],
[
11.801316948,
-7.0674107109,
-22.6922755243
],
[
10.2191114973,
-7.7404753226,
-21.4133440458
],
[
9.0487625142,
-7.6070667295,
-22.1924069224
],
[
9.2567586514,
-7.7593714523,
-23.1456776429
],
[
10.7985790381,
-8.0983255401,
-19.0920245894
],
[
10.4696783491,
-8.305332821,
-18.0865767663
],
[
9.9032878729,
-7.9304848198,
-20.0986042983
],
[
8.831923252,
-7.9340238378,
-19.8828759255
],
[
15.2417116202,
-9.9511709685,
-17.8132956338
],
[
16.0723494824,
-10.2856991418,
-18.6827210309
],
[
15.5403991895,
-9.7717266651,
-16.5554343701
],
[
14.9148500509,
-9.3019271665,
-15.8804107437
],
[
16.8896974757,
-10.016145433,
-16.0304304541
],
[
17.4690802754,
-9.1399897175,
-16.3918591944
],
[
16.8626706314,
-9.8671366735,
-14.5107326376
],
[
16.2852582206,
-10.6671270142,
-14.0676315852
],
[
17.8538896556,
-9.9873300429,
-14.0901036006
],
[
16.3360815888,
-8.366975143,
-14.1295750825
],
[
16.8514095402,
-7.4306927315,
-14.8324213689
],
[
15.4475700616,
-8.3382712878,
-13.2776677182
],
[
17.2938379079,
-11.4934790288,
-16.3665529572
],
[
16.3960725882,
-12.3567678729,
-16.3454283485
],
[
18.60508741,
-11.7198602903,
-16.6939227666
],
[
19.5762637909,
-10.6826753537,
-16.9717444556
],
[
19.2250589421,
-9.8095200383,
-17.5094093481
],
[
19.9669352359,
-10.3353108214,
-15.9873414292
],
[
19.2561795943,
-12.997399809,
-16.4300561026
],
[
18.6434348419,
-13.780763897,
-16.9078033726
],
[
20.6241397221,
-12.8333165352,
-17.1445495761
],
[
20.9170358088,
-13.58471084,
-17.8781352468
],
[
21.328064186,
-12.7827772831,
-16.3025996301
],
[
20.602270251,
-11.4314940285,
-17.8053042958
],
[
20.2927198532,
-11.3519819014,
-18.8417163288
],
[
21.5591657343,
-10.9462035762,
-17.8582099862
],
[
19.4672564013,
-13.2866666876,
-14.8087963989
],
[
20.3367592223,
-12.6948159388,
-14.2071337263
],
[
18.5174193724,
-14.1641560601,
-14.3618982844
],
[
18.0218738877,
-14.7994959775,
-15.0033942385
],
[
18.6083689127,
-14.6689749174,
-13.0365376119
],
[
18.5659269196,
-13.8781296683,
-12.2817892494
],
[
17.4570152493,
-15.6062640687,
-12.7573002309
],
[
17.4800624564,
-15.8459391549,
-11.6738546732
],
[
16.6021403977,
-14.8382930593,
-12.747546711
],
[
17.220623092,
-16.7980274547,
-13.7254890588
],
[
18.1511884427,
-17.3376419091,
-13.9200210542
],
[
16.4419484911,
-17.3481850572,
-13.2024511979
],
[
16.5653544869,
-16.3573890227,
-15.0743842297
],
[
15.3325975146,
-16.5881988539,
-15.2585345624
],
[
17.4376848349,
-15.8832227983,
-15.9094399011
],
[
19.9435478618,
-15.3120514711,
-12.7332961853
],
[
20.3340555211,
-15.3798609009,
-11.5491478185
],
[
20.5923914766,
-15.9022708604,
-13.7605059099
],
[
20.3106886836,
-15.6394062529,
-14.6989058849
],
[
21.8943800086,
-16.5442364071,
-13.6564980862
],
[
21.8541178246,
-17.2679829911,
-12.8185431317
],
[
21.9919966305,
-17.3109040584,
-15.0324052178
],
[
23.0674935237,
-17.5834614919,
-15.1972736103
],
[
21.510740071,
-16.4494838319,
-16.0653928797
],
[
21.8277232376,
-15.5226090602,
-16.0499112506
],
[
21.0696997624,
-18.5755983349,
-15.108667481
],
[
20.0509437382,
-18.3044523986,
-14.6758005712
],
[
21.0439402698,
-18.8098086083,
-16.1888127712
],
[
21.4929198754,
-19.3171841127,
-14.4199911133
],
[
23.1748702356,
-15.6731969715,
-13.3790056982
],
[
24.2998478988,
-16.1321956011,
-13.4514364593
],
[
22.9667462283,
-14.3415478714,
-12.9977767783
],
[
22.0583993808,
-13.8469190343,
-13.0676832176
],
[
24.0436543998,
-13.5928043458,
-12.4328267633
],
[
23.9826816582,
-12.5042325982,
-12.6646814861
],
[
25.0229286447,
-13.8821840958,
-12.8878725639
],
[
24.268450428,
-13.7434800837,
-10.8914368014
],
[
25.2945646204,
-13.1983582201,
-10.3647687084
],
[
23.3475760045,
-14.4743116078,
-10.193863476
],
[
22.6836403902,
-14.9285922415,
-10.7452161325
],
[
23.4959414513,
-14.8661700427,
-8.7746300481
],
[
23.769149201,
-13.9118270323,
-8.3136359645
],
[
22.1430375237,
-15.2695160321,
-8.2342711615
],
[
22.0734045012,
-16.1833759911,
-8.7917998314
],
[
21.0064163824,
-14.4230294797,
-8.4812204768
],
[
20.7574190333,
-14.7204957221,
-9.3930497828
],
[
22.2607508451,
-15.4481799511,
-6.68169082
],
[
22.4219355748,
-14.4363731543,
-6.3230379784
],
[
21.4061960342,
-15.9023220172,
-6.1960889795
],
[
23.1573338557,
-16.0139416815,
-6.4244895367
],
[
24.5565953972,
-15.9418232351,
-8.6200191275
],
[
24.2923394453,
-17.129016265,
-9.0380696632
],
[
25.6502112267,
-15.6027347322,
-7.9507865378
],
[
25.5506455085,
-14.7475023568,
-7.4019255405
],
[
26.5890956067,
-16.6295386767,
-7.6164418584
],
[
26.903016562,
-17.1064607521,
-8.5732506283
],
[
27.8497194487,
-15.842693911,
-7.1141042101
],
[
27.3910246256,
-15.1395138457,
-6.4284704912
],
[
28.5494713455,
-16.475535247,
-6.5757170174
],
[
28.569663026,
-15.2438884324,
-8.2356315259
],
[
28.4089425655,
-14.0600003774,
-8.8917845719
],
[
27.7167591182,
-13.2496115696,
-8.8061340817
],
[
29.1951614378,
-13.9756354901,
-10.0064291465
],
[
28.9460852349,
-13.3553913954,
-10.7972410139
],
[
29.9924537782,
-15.0777063241,
-10.0792117837
],
[
29.6334116074,
-15.8695297775,
-8.9537498855
],
[
30.2135167663,
-17.1255419304,
-8.8155418162
],
[
29.9926283863,
-17.6945285094,
-7.8945725876
],
[
31.218078799,
-17.5757059008,
-9.733782555
],
[
31.717126191,
-18.5321003674,
-9.5239107665
],
[
30.9158150515,
-15.5025870524,
-11.0179102251
],
[
31.1389813343,
-14.9127690617,
-11.9388734087
],
[
31.53652653,
-16.7533223088,
-10.8355077198
],
[
32.3140741238,
-17.1318877023,
-11.5225422367
],
[
25.9912073834,
-17.6488894041,
-6.6459958762
],
[
25.0480990962,
-17.2666126009,
-5.8779602782
],
[
27.5486639642,
-20.5892242998,
-5.0652756427
],
[
28.3933095018,
-21.028238603,
-5.885800348
],
[
27.4992335132,
-20.480953029,
-3.8303453116
],
[
26.4966794792,
-18.8744424891,
-6.6975685706
],
[
27.1614677723,
-19.1114133052,
-7.463858382
],
[
26.1914818513,
-20.0024847908,
-5.8617084455
],
[
25.3829744169,
-19.6583716893,
-5.2062826479
],
[
25.7191105658,
-21.0502479696,
-6.8920601021
],
[
26.3421541111,
-21.0258477353,
-7.7969562094
],
[
25.8786557798,
-22.0588770976,
-6.4618146398
],
[
24.2756146408,
-20.8695506022,
-7.2776375409
],
[
23.7801495523,
-19.8515878781,
-8.0419346372
],
[
24.3834575647,
-19.205636693,
-8.6611433838
],
[
22.408119968,
-19.5689682037,
-8.0574579927
],
[
22.0169884789,
-18.8403737296,
-8.783578418
],
[
21.5370549843,
-20.2758956867,
-7.3210175892
],
[
20.1387991398,
-20.2243622943,
-7.3429544415
],
[
19.8330640681,
-19.3128561998,
-7.5609618461
],
[
23.3902875285,
-21.5855511446,
-6.4851518735
],
[
23.5984175677,
-22.3566322974,
-5.7417490089
],
[
22.0392063589,
-21.2350693931,
-6.508632138
],
[
21.3830909523,
-21.7779948103,
-5.8038081496
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_161622",
"chig_aimd_train_dir73_file7350_ix31_1462031"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885305957706474161602182
|
4885305957706474161602182285689542091291180975276930561815984372730597956616116308514404671284785424766480812696962965587954681261665872293385261168832191
| 2025-04-16T18:43:26
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.195876
|
[
[
1.8796469172206556,
0.4893938796356333,
-0.4662233681090529
],
[
-0.9422578232183004,
-0.46593434781467236,
0.0027581787410930927
],
[
-0.12200192270361825,
0.3784156404373659,
-0.6004925645918603
],
[
-0.6390145047164631,
-0.27933743831591856,
0.12267620452247045
],
[
-0.10351936154992988,
-0.6354613562172226,
0.40194822938752506
],
[
-0.4264505178477714,
0.11382543454646196,
0.5043279454370913
],
[
-0.928488050990667,
0.5161739243744352,
-1.2062388478102768
],
[
0.22450830231285063,
-0.14576013486099845,
0.580814144656559
],
[
0.17674249380859272,
-0.14531255109911526,
0.01715716529004509
],
[
0.5896184729600398,
-0.5656039540365574,
2.0648850288794214
],
[
-1.7414207471065906,
0.21887722706946292,
-0.8836391098673805
],
[
0.2873147690599011,
-0.05524126605010004,
-0.2440614954496677
],
[
0.6515908372547012,
0.1257293927840081,
-0.1134394328722905
],
[
0.3918231991844903,
0.14612698244054736,
0.19837441914658327
],
[
1.7752150653786163,
0.8891737479586977,
0.44640381632013637
],
[
0.0064498141472274775,
0.17875210636812566,
-0.40516036479710826
],
[
0.45721209721485695,
0.17941608867736766,
0.005802033497224403
],
[
0.5889413665993182,
0.1933986811550976,
-0.758763063427958
],
[
-1.2328110628671791,
-0.2837487468539324,
-0.29952579146190067
],
[
-0.10390284344975548,
-0.5835685110824701,
0.9860998042806166
],
[
-0.3867943799422869,
0.20179872717527567,
-1.4326624099227594
],
[
1.0017684305632477,
0.05471868498719507,
1.6468083878618887
],
[
-1.0941660768685355,
-0.27665455075881634,
-1.067060194830062
],
[
-1.1288009684605471,
-0.22080857696165118,
0.26935503931386917
],
[
0.5932640558164665,
0.29325205403022103,
0.44295451191224194
],
[
1.528161961033984,
0.029881848862610787,
-0.21256695290976838
],
[
-0.6791558025867919,
0.3039585099184385,
-0.2803128794284569
],
[
-0.5170671272361307,
0.8591874291428624,
-0.4419016408007713
],
[
0.3391521900435991,
0.21111356557082092,
-0.022996219877955647
],
[
-0.039208973198946034,
0.027666292370229602,
0.10282735151308281
],
[
1.2634126801015204,
-0.39562129097502924,
1.3010257572117707
],
[
-1.8523809886941414,
-0.8457316001180692,
0.609977068700406
],
[
-0.24399860177314958,
-0.3079855555898478,
0.05368677752751762
],
[
0.4685659745627819,
0.12475962796659452,
-0.2085761446411277
],
[
0.5122889738397066,
-0.304743027783214,
0.22197296033304967
],
[
0.003632815274104112,
-0.47886982166793723,
0.29160447807718787
],
[
-0.11691313500889433,
-0.1957557368548055,
0.13934859080707562
],
[
-0.11533063780667706,
0.1613395513356875,
-0.035110505802638546
],
[
-0.8958548126277762,
1.0923245299925048,
-1.342227942667893
],
[
-0.0501989009799337,
0.20513905542441965,
-0.04139596862055605
],
[
0.21636300112521686,
0.9985069881221885,
-0.21673436307370722
],
[
0.1571790882386007,
-0.17786896083470483,
-0.12251161917524067
],
[
0.4941826672417158,
-1.5958388740354377,
-0.3043539593858376
],
[
0.28522397405130306,
0.07146018275002494,
0.2720704444772706
],
[
-0.19385479840763806,
1.0717649319069922,
-0.20665386974617853
],
[
-0.567225306376879,
0.4781717761456699,
-0.32772571271776113
],
[
-0.8655929050577016,
-0.35880305028713483,
0.9881415834195688
],
[
0.431728606991651,
-0.36335953429072726,
0.14371679378848826
],
[
-0.06081234018730402,
1.3777586820683214,
0.16000650907257138
],
[
0.31266725550736996,
-0.7510435496820019,
-0.32509917721997666
],
[
-0.17856138176348088,
-0.3191863307954453,
-0.025958037747500697
],
[
-0.08741181833186411,
-0.36118595136128867,
-0.5357973854733831
],
[
-0.3424713696035249,
0.9546433522388742,
-1.0207630446945883
],
[
0.4399564457553739,
-0.3018330176715207,
1.5728307192435718
],
[
-0.05900953416155624,
0.750928635998821,
-1.9947253163634415
],
[
0.9960496475804264,
-0.547964401621904,
0.2645755634440843
],
[
0.14172990273628566,
0.062214295285526834,
1.171301803708989
],
[
0.4002436755132955,
0.5796350453675987,
-0.31348358620354655
],
[
-0.11700947147883642,
-0.11155778729781435,
0.5291044049383646
],
[
-0.09175166977017796,
-0.4658462808849431,
-0.6960815840191945
],
[
-1.129115654534226,
-0.23162799819781016,
-0.2115344304727668
],
[
0.1814875336693638,
-0.16670745982255636,
-0.4843754279315052
],
[
0.40463144076012103,
-0.2783100261772124,
0.47632274069620534
],
[
0.16107151101993167,
0.49631473920177416,
0.23215357251317778
],
[
0.43180147364114707,
0.046313534110998825,
-0.3778222172520851
],
[
-0.3029712264107024,
0.8190600825501483,
1.360892036420027
],
[
0.20126857318364014,
-0.4678946832752538,
0.029147130555398467
],
[
0.028946220728964755,
-0.6637235344031682,
-0.17717830864602038
],
[
0.8103280059188395,
0.790643618526583,
-0.7276578641204339
],
[
-1.1763018360259174,
-0.3879502815246616,
1.0074414276679446
],
[
0.56293967090408,
0.12323413589695967,
-0.26613913512732157
],
[
-0.8571380444215162,
-0.16854781756101775,
0.3851069610778368
],
[
-0.8339251266709554,
-0.0032544627205441054,
-0.3530084536617109
],
[
0.5394807159645029,
-0.02103450480010277,
0.07972597323383598
],
[
-0.00039464128923419323,
-0.8651324503102289,
0.08827662066996592
],
[
1.504805756288035,
-0.2048518855042887,
0.6254369918156463
],
[
-0.8053343764410428,
0.21104027170256429,
-0.6310024658496065
],
[
-0.3312388876909319,
0.4997633823729882,
-1.0296967957922782
],
[
0.3064603900568453,
-0.42471018100091973,
-0.0387882552384847
],
[
-0.08646761316934319,
-0.1740314261401236,
0.38465391326963994
],
[
0.5347329685708223,
-1.8523216869205785,
-0.42630773970530156
],
[
-0.5700602729281942,
-0.1693738980968069,
-0.30173942410928994
],
[
0.04569281790553559,
2.3249569909275127,
0.9776635154153926
],
[
0.1619613559965917,
0.3657218553936309,
0.8266987349413943
],
[
1.0358157521391127,
0.2842007606294604,
-0.3984162241352254
],
[
-3.31516076746783,
1.2962407411037913,
-0.11855338565680974
],
[
1.1065413880136572,
-0.9467149829417651,
-0.541507985992427
],
[
0.3349443954616615,
-0.8291842692002163,
-0.17677796657141406
],
[
-0.06474732973979291,
-0.2618084865797612,
0.6078852777550795
],
[
-0.03652223523072132,
1.1491087306106813,
0.7470820127013076
],
[
-0.4705181710978035,
0.39865327340343815,
0.00951956870057678
],
[
1.9064550332252808,
-1.198794106476979,
0.4170779423333596
],
[
-0.9694268002975486,
0.9826961170402535,
-0.49059300922584625
],
[
1.5270584522542607,
-0.5120421475204954,
-1.2926486503900112
],
[
0.02239509314929135,
-0.1880421198162009,
-0.1201715678706594
],
[
-0.48166284730997316,
-0.30987130192019785,
0.44350930581392256
],
[
-0.6938192974135937,
-0.031385707880356266,
0.13268990478186374
],
[
-0.3056825199336755,
1.652808261741203,
0.6613964357183344
],
[
0.18142403045779873,
-0.9099566617258965,
-0.7970866760866607
],
[
0.36813229439044143,
-1.2713873849467514,
-0.1304388020559189
],
[
-1.0958207441087666,
1.4712892308925158,
0.15382220186106085
],
[
1.3568940824414162,
-1.0367810053087234,
1.0351647741512517
],
[
-0.5142871548959707,
-0.27233944263381443,
-0.3867342699905591
],
[
-0.0857132890585003,
0.26799453804111584,
-0.3620333139220875
],
[
1.3445365348890912,
-1.3214080867230276,
0.024148483298018875
],
[
0.04875964995602587,
0.7094900706745824,
-0.46508272939309936
],
[
-1.2222108892104955,
0.7362347569383842,
0.6524022073152055
],
[
-0.3492881701083701,
-0.1645292291883848,
0.5147974881140261
],
[
0.5109765224323951,
1.252407432310201,
0.16831793032960668
],
[
-0.11048933766784476,
-0.3004002538420411,
-0.25009576179977844
],
[
0.16862664350405315,
-0.4497102555091256,
-0.20395925680283836
],
[
-0.04555403167339551,
0.08781748839585397,
0.05614276294225571
],
[
0.4919613881948536,
-0.010898590042658265,
-0.07361915316516845
],
[
0.24617242688392382,
-0.10032546865353742,
-0.04167087709014442
],
[
0.28621223716893607,
0.21838550916058677,
-0.11682375104808149
],
[
-0.3648794126514253,
0.2398128103179513,
0.34022500437988695
],
[
0.1610581583928095,
0.19264094201530865,
0.047244892778177644
],
[
-0.020607182636253316,
-0.0021203492949591297,
0.425558539498447
],
[
0.22347702615732892,
-1.454640703551177,
0.06252991198860766
],
[
-0.6335880835862261,
0.7406807273399159,
-0.7555414230812364
],
[
0.6189045121988155,
-0.16213763135525758,
0.1363473572448743
],
[
-0.05278193091374235,
0.20133109406416969,
-0.16118203006426965
],
[
0.47043733151220224,
0.002684367856501997,
0.5216204438343899
],
[
-0.3255467800298302,
-0.19309121426213105,
-0.3673402770676776
],
[
-1.9524829321383201,
0.6175996065088485,
0.24483550155602202
],
[
-0.35904810514511587,
0.10897616963494036,
-0.05197785894696971
],
[
1.0272581712418236,
-0.01297988011411802,
0.39604411237563025
],
[
0.9829839400336489,
-1.138796320082344,
-0.9814682984857549
],
[
-0.7960464283371668,
0.6239071078283072,
1.4585438639454331
],
[
-0.1960548090351835,
-0.006270564584069163,
0.4067720353262823
],
[
2.2358286130579055,
-0.694575398427944,
-1.946827671415034
],
[
-0.16440137649114928,
0.08815391636696625,
-0.16076366044642218
],
[
-1.0734888521246555,
0.652300986401472,
0.050624043511762605
],
[
0.43051029881656805,
0.12085586620070717,
-0.8699961426986207
],
[
0.6192998228881458,
0.16572064435065986,
1.471910153904513
],
[
-0.01706229551380974,
-0.18052163286876566,
-0.03806249491955159
],
[
-0.620947439658258,
-0.0018755719931155366,
-0.7041303419303525
],
[
0.43440805502955976,
-0.05456277190869125,
0.12806510387251852
],
[
-1.374033331754903,
0.15878867165446664,
0.031025565186323763
],
[
0.0160101863211478,
0.04424318029558227,
0.36761937064843647
],
[
0.7887220565699478,
-0.23897102064901027,
-1.1413976088561752
],
[
0.019614331678936635,
-0.06921682166340407,
0.7195027749972471
],
[
-1.931317140564066,
0.6931097333116223,
-0.02453451490471496
],
[
1.5592688610531347,
0.31084651445709355,
1.6669355480429788
],
[
-1.957626896360486,
-0.9894051087548086,
-1.2670280120601038
],
[
0.3376543420210264,
0.11400725286446096,
-0.052179549740182324
],
[
1.676613778172048,
1.0916266939979098,
1.106970998655071
],
[
-1.3116393896199818,
-0.7886896233189453,
-0.6989630140121463
],
[
-0.754562594151138,
-0.9511286860817492,
-0.12549885520047108
],
[
1.5380441078476428,
0.8320573371342429,
-1.001574511341884
],
[
0.05419208752371291,
0.09653737160508526,
-0.34350713291660206
],
[
0.7027381666042668,
0.15413517633855872,
-1.008250909258259
],
[
-0.2040644750691788,
-0.1878819944151405,
0.7690583688790401
],
[
-0.08372061830790611,
-0.16657827648854426,
-0.06509602188258636
],
[
1.1239838048211184,
1.344889202615383,
0.7656006534317257
],
[
-0.9900430878635657,
-1.3630472380582062,
0.2539413429012071
],
[
-0.21087318290782026,
0.22252679911508083,
0.08426914814852392
],
[
0.128521076904713,
0.6793124775841043,
-0.6787590252037548
],
[
0.14655835365863723,
-0.3339123546661925,
0.533441720275501
],
[
-0.0333086249640156,
0.9096222637241815,
0.6966634260385833
],
[
-0.06487657565999286,
-0.7382448076012322,
-0.5848111870537379
],
[
-0.3217046629378424,
0.42546089416083716,
0.20187960485681727
],
[
-0.6161964486673633,
-0.8843486086620255,
-0.3101977895719954
],
[
-0.16744779728098272,
0.2728172364764619,
0.21485638831520576
],
[
0.28597907368664766,
0.1862540052177677,
-0.24500170598072024
],
[
-0.09650056004207148,
-0.3611942345071945,
0.21680908553973013
]
] |
[] | null | null | null | null | null | null | 3.561543
| 1.045798
| null |
CO_8601108552867569684159271
|
8601108552867569684159271345413593116606344637491474505991258812796038614183270322978250939832519233448998121383549886515762114385391111467579721289779933
|
10068062953721204990246965257208251215260349549791137024332901608155382774921650588005497947397675907799122516549214164666943033584034255279729777104191522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.9059949426,
-17.0956349736,
-11.3392009304
],
[
14.0410978184,
-17.3956272414,
-10.9362132394
],
[
15.324497337,
-16.5275589578,
-10.5577957755
],
[
15.6294158063,
-17.9392835346,
-11.4748112086
],
[
14.7964622039,
-16.5380336512,
-12.7548711894
],
[
14.7577505079,
-17.4213459059,
-13.4256529608
],
[
13.5190077446,
-15.7090160433,
-12.8809018496
],
[
13.3395879903,
-15.0511231161,
-12.0349541507
],
[
13.6592189475,
-14.9841214942,
-13.6985321643
],
[
12.2006482137,
-16.4582010154,
-13.2535331574
],
[
11.4163687319,
-17.211742686,
-12.3463096208
],
[
11.6125780201,
-17.2688953545,
-11.2729466959
],
[
10.150723733,
-17.7578348309,
-12.7826426393
],
[
9.4905754753,
-18.3153029585,
-12.1108638969
],
[
9.6959164145,
-17.6145452039,
-14.1107071841
],
[
8.5442892664,
-18.1282651573,
-14.6356911821
],
[
7.9607056063,
-18.5115316469,
-13.956966072
],
[
11.7472836965,
-16.3355870391,
-14.5481466741
],
[
12.4985028568,
-15.8082567377,
-15.1756433753
],
[
10.5360681081,
-16.8664836465,
-14.975584396
],
[
10.2103973538,
-16.7388414526,
-15.964823703
],
[
16.1701658194,
-15.9297210099,
-13.1741624601
],
[
17.0053990452,
-15.6166258529,
-12.3083877634
],
[
16.4444838852,
-15.9695386644,
-14.5073257446
],
[
15.6825840217,
-16.1720741251,
-15.1702913239
],
[
17.6889730977,
-15.415625474,
-14.9876371029
],
[
18.4988579674,
-15.8292340016,
-14.3431924471
],
[
18.0016051086,
-15.9567035985,
-16.4151675657
],
[
17.8467760644,
-17.0450643659,
-16.3896590314
],
[
17.2568237759,
-15.551879399,
-17.1203923682
],
[
19.3908961149,
-15.55731495,
-16.9036236738
],
[
19.660391232,
-14.3881915191,
-17.6521895943
],
[
18.8438164435,
-13.7541940981,
-17.9965504837
],
[
20.915421257,
-13.9345284825,
-17.9410635647
],
[
20.9835223387,
-13.0297740527,
-18.5497912016
],
[
22.0067182361,
-14.6259552125,
-17.4305184061
],
[
23.237329571,
-14.1076275049,
-17.7610016413
],
[
23.9253014031,
-14.6620177387,
-17.3548666229
],
[
20.5216150263,
-16.2504631469,
-16.3331001848
],
[
20.3851825196,
-17.1313372833,
-15.7019606306
],
[
21.8047593805,
-15.7870190931,
-16.6198588126
],
[
22.6543055296,
-16.2196287674,
-16.1004521289
],
[
17.7040357004,
-13.8482053081,
-14.8293427455
],
[
16.8182265891,
-13.150525032,
-15.3196756741
],
[
18.7984336504,
-13.4947822678,
-14.1238993551
],
[
19.4533515225,
-14.2040924896,
-13.7532260064
],
[
19.0326261866,
-12.0845242954,
-13.7390034577
],
[
18.2323692615,
-11.4713726127,
-14.1906123675
],
[
18.9941539562,
-11.9703882767,
-12.1851175783
],
[
17.975202675,
-11.7472887194,
-11.8021535494
],
[
19.4513207635,
-12.8141645007,
-11.6731346915
],
[
19.7685569499,
-10.6802514727,
-11.8061925609
],
[
19.8397019215,
-9.8604840926,
-12.7376940224
],
[
20.265178139,
-10.5207448975,
-10.6838243699
],
[
20.4195956906,
-11.6888171939,
-14.1995232974
],
[
21.3814381891,
-12.1679482762,
-13.6198631982
],
[
20.5403211349,
-10.949843762,
-15.379099909
],
[
19.445377968,
-10.1041608038,
-15.9219166942
],
[
18.6512227427,
-10.7159492139,
-16.367195894
],
[
19.0954100097,
-9.4296231789,
-15.1024137816
],
[
21.8675886649,
-10.4582639143,
-15.8682348227
],
[
22.5668054441,
-11.2824764718,
-15.7331759785
],
[
21.4440099784,
-10.1000866758,
-17.3310987565
],
[
21.2789470197,
-11.0342638991,
-17.9060255758
],
[
22.1947549036,
-9.4703394071,
-17.7828861679
],
[
20.1462170067,
-9.3270792534,
-17.1072409982
],
[
19.4814792304,
-9.1594942826,
-17.9666080169
],
[
20.3903904603,
-8.2986215423,
-16.7432545068
],
[
22.5587101259,
-9.2541250507,
-15.1481490842
],
[
23.5724555442,
-8.8027637053,
-15.7223116352
],
[
21.9621834217,
-8.816416377,
-14.0084159906
],
[
21.2416047651,
-9.4262154957,
-13.6685073639
],
[
22.6155703751,
-8.0637394407,
-12.884084989
],
[
23.1659203476,
-7.262009811,
-13.3678543241
],
[
21.5510991752,
-7.3896258347,
-11.8653359683
],
[
20.4767062099,
-7.4733155689,
-12.2528565434
],
[
21.6942656986,
-7.965917232,
-10.9141867167
],
[
21.7717699314,
-5.914304543,
-11.5175881624
],
[
22.4514194359,
-5.6857530775,
-10.6958715569
],
[
22.1684550614,
-5.3786319041,
-12.4124838889
],
[
20.4543204175,
-5.0874419413,
-11.1166630658
],
[
19.3443952393,
-5.5906990569,
-11.3559122592
],
[
20.7849263004,
-4.0379877429,
-10.5812968055
],
[
23.63557438,
-9.1076565189,
-12.3177699125
],
[
24.8333394696,
-8.983633668,
-12.4674372983
],
[
23.128445409,
-10.2046032396,
-11.6356140612
],
[
22.1392218947,
-9.9853479091,
-11.3074499228
],
[
23.9058992443,
-11.0351099607,
-10.7686578765
],
[
24.8494016145,
-10.4850979829,
-10.6204930151
],
[
23.1565777179,
-11.4703891255,
-9.4580400094
],
[
23.8966172451,
-12.1212409195,
-8.951831009
],
[
22.0223541107,
-12.2977851957,
-9.7292030685
],
[
21.2683393039,
-11.7492369471,
-9.9536908179
],
[
22.7408401839,
-10.2349281288,
-8.5542865918
],
[
23.6420202199,
-9.6666485772,
-8.2716209541
],
[
22.1402886419,
-9.5351477596,
-9.1485454112
],
[
22.310935113,
-10.5895266142,
-7.6299063712
],
[
24.3785279314,
-12.4114874352,
-11.349527352
],
[
25.1291293293,
-13.0549268809,
-10.6224805525
],
[
23.9331169966,
-12.7505278155,
-12.5847730781
],
[
23.2632603004,
-12.2552540266,
-13.1209313915
],
[
24.3154398756,
-13.9704669239,
-13.2282874802
],
[
25.3653598961,
-14.1479354783,
-12.8977571314
],
[
24.3071237569,
-13.9011474462,
-14.308424344
],
[
23.595793708,
-15.2942639271,
-12.8493081053
],
[
24.0738553263,
-16.38927278,
-13.188975702
],
[
22.561411747,
-15.232654201,
-12.0034821575
],
[
22.1580667452,
-14.2961210417,
-11.9561865266
],
[
21.8704260269,
-16.4506496232,
-11.5429313638
],
[
22.6084452891,
-17.2150968077,
-11.7867229441
],
[
21.6074546646,
-16.5934982294,
-10.004337968
],
[
21.7950904351,
-17.6600460357,
-9.7969142259
],
[
20.2335491066,
-16.4411957872,
-9.5933243941
],
[
20.0189281404,
-15.5396975123,
-9.291092431
],
[
22.6419256455,
-15.786552706,
-9.266102296
],
[
23.6202895695,
-15.9717257305,
-9.7524061343
],
[
22.4132598868,
-14.719866469,
-9.3481281203
],
[
22.6913424207,
-16.0880771455,
-8.2285290515
],
[
20.6063085235,
-16.6783860871,
-12.3265784334
],
[
20.2729468035,
-15.9912540942,
-13.2631114038
],
[
19.9829075576,
-17.8403010001,
-11.9493168243
],
[
20.3627727638,
-18.3186264719,
-11.1364068757
],
[
18.7807584164,
-18.4065541356,
-12.4811785828
],
[
18.493663393,
-17.7444211531,
-13.296010089
],
[
18.9741238787,
-19.8933542735,
-12.9114851142
],
[
19.4749334857,
-20.4393175228,
-12.0984105703
],
[
17.9268864745,
-20.2714011993,
-13.0791666266
],
[
19.7565534664,
-20.0166526046,
-14.1193618819
],
[
21.0407585279,
-20.5039291131,
-14.1059677233
],
[
21.7194194333,
-20.7385644714,
-13.3026685643
],
[
21.4901834629,
-20.6312160007,
-15.3438795134
],
[
22.4510036705,
-20.8781779934,
-15.5451525875
],
[
20.5759255836,
-20.2540214503,
-16.2712466585
],
[
19.3906349706,
-19.9011971528,
-15.5101511725
],
[
18.2359108155,
-19.5066194102,
-16.2380128978
],
[
17.3362485059,
-19.208366781,
-15.69944028
],
[
18.3351826953,
-19.3530279061,
-17.5931836888
],
[
17.4463013276,
-19.0292783871,
-18.1518266206
],
[
20.6914104642,
-20.0894486529,
-17.6633843651
],
[
21.5676917555,
-20.3191449924,
-18.2684403602
],
[
19.5248868708,
-19.6210454516,
-18.2801636864
],
[
19.5360537344,
-19.4731197522,
-19.3788520882
],
[
17.6700813914,
-18.4417146023,
-11.4697873008
],
[
16.5612224596,
-18.870815035,
-12.0050728433
],
[
16.5568528716,
-17.0122983606,
-8.325520548
],
[
15.3395704127,
-16.6653886577,
-8.4332339728
],
[
17.5496787817,
-16.4483521605,
-7.9231350551
],
[
17.8260537763,
-18.0015405044,
-10.2021695535
],
[
18.6144565376,
-17.3339606974,
-9.9526429876
],
[
16.8315387722,
-18.3970575213,
-9.0392257564
],
[
15.9040338392,
-18.7928726247,
-9.4490191458
],
[
17.6190458632,
-19.5157608832,
-8.3204362342
],
[
18.671553197,
-19.2641542298,
-8.5479205017
],
[
17.4538148293,
-19.5063795935,
-7.238160423
],
[
17.2997453737,
-20.8482826847,
-9.0124120843
],
[
18.163725437,
-21.4801320811,
-9.9072725724
],
[
19.1730095395,
-21.135130383,
-10.1207787806
],
[
17.7382883792,
-22.7149143127,
-10.4743209848
],
[
18.2939427914,
-23.1019013653,
-11.3369939061
],
[
16.4875753971,
-23.2622491704,
-10.1732345775
],
[
16.0121442278,
-24.4657697622,
-10.5871553009
],
[
16.7135308778,
-24.9694422007,
-11.0480399939
],
[
16.0343577304,
-21.3503330549,
-8.7845961932
],
[
15.3500825339,
-20.8101068785,
-8.150527211
],
[
15.6080873116,
-22.5353534043,
-9.3549621546
],
[
14.5823932585,
-22.8563087435,
-9.2538047502
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_141540",
"chig_aimd_train_dir9_file978_ix175_193975"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4885452130643692337045494
|
4885452130643692337045494238696351509002285611591472889558802276500457052763969306479900088600684905831337142613708678573713520908415164322841494669562444
| 2025-04-16T20:45:40
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.932819
|
[
[
0.15004875270170562,
1.4930453462751831,
2.34681236800412
],
[
1.3405059707854692,
-0.8170734527272515,
-1.4127216205245499
],
[
-2.051214578210777,
-0.9221698855290255,
0.18089963711658455
],
[
1.0962218018428254,
2.2485633866124086,
-3.4909829041726135
],
[
-0.9840470045303242,
0.4559559380018141,
-0.8218028052239795
],
[
0.48277430181441555,
0.41373944541049507,
0.044661217934520214
],
[
0.4555764670602884,
1.0629501299410309,
-1.1604395245398418
],
[
0.025724822563578855,
-0.20713810180275935,
0.38985346219003747
],
[
0.04690579809123499,
-0.7623506125614105,
0.15470304803236265
],
[
-0.5734573695708622,
1.87222654912582,
-0.3535716123434554
],
[
-0.39291803025321054,
1.3164689970262395,
-0.4531667165115444
],
[
0.5955756685015137,
-0.9806326286575308,
0.5836237991765945
],
[
0.026548358834774716,
-0.4716213805522806,
-0.10488227647262355
],
[
-0.13190291068096,
-0.3346767333841714,
0.07056972007490214
],
[
0.988165428757142,
-2.0592939053929946,
1.2751004547616573
],
[
-0.18146584619470238,
1.7089318052815095,
-0.221966859540303
],
[
-0.306988571222994,
0.33266644053998784,
-0.4046415606745835
],
[
-0.4941106387029092,
-4.5094336096381475,
0.027917978642984783
],
[
1.1709619171707133,
1.5873809303492155,
1.1262110513249357
],
[
0.5005093689151532,
0.9285600006164539,
0.5860354055418654
],
[
-0.9086528472125092,
0.607982460499127,
-1.1110259659296802
],
[
0.01722719923425601,
-0.693152321851889,
0.4883814419226563
],
[
1.2055762723296923,
-1.0268759873251114,
1.113395430021415
],
[
-3.305855972794866,
0.09083331270324159,
-1.54082597410027
],
[
0.3821486099388713,
-0.14434235634180245,
0.16729627067790603
],
[
2.4641997757023097,
1.6599082103233247,
-0.13062503406073106
],
[
0.19008116965313504,
-0.03720803290813904,
0.08922068977555672
],
[
1.2818808409897247,
-0.8577572830487182,
1.8554570181931078
],
[
0.3740491490521342,
0.02912954655774952,
-0.3026852810029425
],
[
-0.02921955910157952,
0.7611128455241816,
-0.25557102464679066
],
[
-0.8343244728088333,
0.4553984637786101,
-2.609162663212151
],
[
-0.4235788485789865,
-1.374819310871108,
0.7222152494943737
],
[
0.07083898218189047,
0.9051336394750569,
-1.1304323835714205
],
[
-1.2026201987837368,
1.6856304042670136,
-1.0118545212728818
],
[
0.6951857634221635,
-0.7806663189382747,
0.8255843660975086
],
[
0.25376852610970496,
-0.1188005711663165,
-0.2868453427184562
],
[
-1.0200703761421996,
0.16348160171100107,
0.009119912352898295
],
[
0.058888432609193395,
0.029050236252042894,
-0.09409975659705222
],
[
0.2628868874135999,
-0.681374746896733,
0.9854952951766695
],
[
0.06686337147234439,
-0.37562420666141244,
0.43530523347475336
],
[
0.5685017952164206,
-0.6951321433860025,
1.5281354027212244
],
[
0.15331604831189882,
-0.25777419179511496,
-0.21641377212926113
],
[
-2.2828296700481956,
-1.2764527436381086,
-0.49035968247524175
],
[
0.5480073847272681,
0.7758813735798988,
-0.0728586085314804
],
[
1.5441031528858673,
-1.199116259354983,
-0.2044199319625379
],
[
-0.34640334685558094,
0.663832287428553,
0.09062073735561924
],
[
-0.8794498489604641,
0.8851839655593103,
-0.06966855788279458
],
[
0.6315310497442684,
-0.08849979485244477,
0.40839358903086037
],
[
0.6781311578460443,
1.9344359109870606,
1.3525460322124934
],
[
-0.41822091306509557,
-0.5248745691337473,
0.8458448947237818
],
[
-0.9973976697115489,
-0.14872852155912977,
0.19703370055146968
],
[
-0.28367795099091286,
-1.610526622370603,
0.39869577486726954
],
[
0.6068488994646782,
-0.5930478341431168,
-1.5929317292826928
],
[
0.09601919062330043,
1.4831755398250868,
-0.219460935789933
],
[
0.7084487970558353,
-0.1940261702745423,
-0.483297783574198
],
[
-0.03132111077107302,
0.5322944501447733,
-0.15344633914932207
],
[
1.023137945621251,
0.10808966893762269,
2.1981353575987344
],
[
-1.1817232448188488,
-1.695142865353561,
-0.7029024308571414
],
[
-0.7886168301401916,
-0.34782314173848133,
-0.5070415247164904
],
[
-0.17296964602086862,
0.9079239058825498,
0.6868818008060376
],
[
1.0779619332300832,
-0.3083723844901544,
0.06408895297607196
],
[
0.08278534392227839,
0.36836564563129337,
-0.29694738474257754
],
[
1.0016959339886018,
-0.11936264411375862,
0.6087949843223988
],
[
0.10881370677582046,
-0.48991854509070765,
-0.7556075549126914
],
[
-0.15870216665829517,
-0.10380991112420507,
-0.11761561870822218
],
[
-0.620532974874305,
0.648784829060393,
0.29937233012927766
],
[
-0.09072001809752914,
0.21941084234940075,
-0.33183468098793545
],
[
0.5801640102216649,
1.1420301456877273,
0.06505092173138959
],
[
1.1169856540341139,
1.8106086240186805,
0.22563842654924443
],
[
-1.1167707167381848,
-0.6645272471796453,
0.6919242828851637
],
[
-2.313493149647525,
0.02802769495143503,
0.13415169227567691
],
[
1.5972804189791874,
-0.36227160402950287,
0.20659291079920675
],
[
2.600015610222832,
-0.3099049107030766,
-2.333993462286306
],
[
-0.14501437961561464,
-0.12832491546514055,
0.8000725705905601
],
[
-2.914872413579821,
-0.12901908608603796,
-0.4258815005546158
],
[
-0.3919931887129845,
-0.4058825577033336,
0.1821974297502447
],
[
1.6401692994768913,
0.8611025800969502,
0.2928091179730708
],
[
0.8747166542160294,
-0.641550559634578,
-1.1919787781081177
],
[
0.1971821413833712,
0.003159182052379783,
-0.0013262149263625984
],
[
-0.5018442642736575,
0.8171501371342068,
0.607286986452839
],
[
-0.4650449273356343,
-1.9393108471201579,
-1.0790908900980167
],
[
-0.3384493253848669,
0.4522376953024251,
1.2443305949698045
],
[
0.5700220436519685,
1.369005557429923,
0.3219524307710101
],
[
-0.6423161900763139,
-0.680984984609013,
-1.1345924684302415
],
[
-1.312040923553296,
-0.5772172184794825,
0.454876704499563
],
[
0.14130710582593206,
-0.0047324137776557805,
-0.7487374119278227
],
[
1.1448513323931597,
0.4427271607820084,
0.24195314365480675
],
[
0.9841200834286314,
0.5572860564696483,
0.07609683149684517
],
[
-0.18330659849826114,
-0.05954196030392482,
0.3496089678593499
],
[
1.9381532910855128,
-0.33098147070028,
0.6031512095251534
],
[
-0.42667021713625486,
0.0007865995358063839,
-0.3884830777418801
],
[
-0.7338970376495852,
0.44955504720551975,
0.26921586668004754
],
[
-0.02521052464657971,
-0.04039497057426368,
-0.013836061885127314
],
[
0.394035090303174,
0.9042274703879208,
-0.03253730462146189
],
[
-0.8224453041439553,
-0.22616931796944123,
0.7328277635146192
],
[
-0.025702824879116758,
0.3434775840725182,
-0.30640588020836124
],
[
0.24396485149106356,
-1.0916539108262115,
-0.19572307774929903
],
[
0.5826328883911014,
1.0274840747263208,
2.1451746369942573
],
[
-1.6503608288650924,
-0.10025146184696694,
-1.8594368085715474
],
[
-0.3161674343225755,
0.8167431690871035,
0.7845392066655787
],
[
0.5420163953654905,
-0.5095120546170585,
-0.5650657917340149
],
[
-0.40827641408150084,
-1.2826426182991997,
-1.588392619749077
],
[
1.1208545498510882,
0.3491550928250179,
-0.12524531583232765
],
[
0.2581447564499948,
-0.13226394046617687,
1.0795082284043336
],
[
-2.06866345500128,
0.541497226610393,
-0.06888120459159532
],
[
1.371679076106817,
-0.7314218083426508,
-0.6617447088057832
],
[
-1.3727190980018067,
0.30625624479661323,
1.7553645715226514
],
[
0.7186865885214164,
-0.5619556963008845,
-0.5485096688173374
],
[
1.2423400140536571,
0.2705708195511905,
-0.7351941363929018
],
[
-0.6809541432240931,
-0.050969127424769216,
0.3031760764458324
],
[
-2.507419631009367,
0.48083663071725385,
0.39185408138648936
],
[
0.9063049726344459,
-0.33869727553432094,
0.02163054299958051
],
[
0.40586565126919666,
0.18887557191646404,
0.31884204417604917
],
[
0.31454557040819675,
0.0754406860667782,
-0.14039762239197823
],
[
-0.5557641372549985,
0.014191390884972102,
-1.312180044485484
],
[
-0.0410873615705151,
-0.04424068229034524,
-0.08733204543259507
],
[
0.2985850285397118,
0.28786010156266106,
0.4233171294682041
],
[
0.604500012623055,
-0.4706253866798781,
0.12106442786889095
],
[
-0.9416073976215757,
0.006574289911457343,
1.5377250733944772
],
[
0.06433850043388561,
-0.10678945176946779,
-1.055395329435819
],
[
2.015253079848444,
-1.267478088384947,
-0.09133288109698573
],
[
0.10149961819138004,
0.6030444973537202,
-0.24717479910521042
],
[
0.975211810351676,
2.791625855685141,
0.9418366970870486
],
[
-0.7316712415126432,
-0.6933842200047272,
0.8451807817998868
],
[
1.1322599655641432,
-0.7991182101387749,
1.8554540575943084
],
[
-0.11675144223199896,
0.29180912946919996,
-0.13984011279397238
],
[
-1.397656836666908,
-0.5733139356339892,
-0.9769670100575744
],
[
-0.6325577625503538,
-0.205790468794457,
-1.4468845006934443
],
[
0.5174746721646176,
0.4968316140370298,
2.141602962983411
],
[
0.024719963221609628,
-0.2791291215502091,
-0.08613392810594218
],
[
-2.820053930807123,
0.43977820301349846,
-0.6098931705550158
],
[
0.5820157940211179,
-0.13511710871360383,
-0.6722046812382533
],
[
3.38348303930593,
0.31489582992682524,
-0.6631323888108976
],
[
0.11710580794877846,
-0.9624483315060556,
1.041605499695547
],
[
-1.2464933532098827,
0.4678817877994168,
1.2508991323942564
],
[
0.06565064435253502,
0.18136877501733764,
-0.20817155759030162
],
[
-2.044581212380261,
-0.12051784092123527,
-1.833430993072465
],
[
0.353851269199905,
-0.009931413028055579,
0.13227997885709963
],
[
-0.6957002218863402,
-0.22390381497801234,
0.691123024575706
],
[
0.28916721953831176,
-0.06000599062752115,
0.053967373176785086
],
[
1.5785422313440474,
0.31929304296687844,
0.48671516902628575
],
[
0.05227597056542107,
0.022186950536452362,
-0.497822949320145
],
[
-0.6324426638297479,
-0.8374435779318763,
-1.3527592932870434
],
[
-0.9441637304645558,
1.0808371127676653,
-0.9551200358569718
],
[
1.7926220447980583,
0.797458620358812,
1.657921819960625
],
[
-1.6395871690168107,
-2.7985088342807973,
3.670356690029267
],
[
-0.2637131502656754,
0.11604523329392435,
-0.7619745484854151
],
[
-1.0302762976324689,
-0.1310226114585173,
0.021204448069240753
],
[
0.9475628080961265,
0.11109591211599114,
0.8752899300910978
],
[
1.635821175777226,
-0.8441093960613653,
-1.4087024824819194
],
[
-0.03965408072470102,
-0.29966862674828115,
0.05898472009864062
],
[
-1.0698717078877629,
0.8380785692304479,
-0.20417708666910203
],
[
0.3974773660100583,
0.4709595370579801,
-0.31458084180676155
],
[
-0.46251772972367045,
0.1982118746533053,
1.1120794765087223
],
[
0.8851004538156014,
0.23339317904010204,
-0.18146985987414097
],
[
-0.0558660367520809,
-0.08532635131264961,
1.1083548200856475
],
[
0.5287502351435646,
-0.6877871698784244,
0.14951894429467258
],
[
-0.3074057789146582,
-0.6938475455534255,
-0.7700244220634
],
[
-0.3987071220152417,
-0.35058285792288485,
-0.06632250980030827
],
[
-1.3333831591968097,
-0.06535710152579716,
-0.4425369912896385
],
[
0.6966884006486765,
1.2848411840021472,
0.10316925985734038
],
[
0.277149338112036,
-0.09099640142424002,
0.1278439895919617
],
[
-0.06303924382765735,
1.6708188277986056,
-0.8129219312916123
],
[
-0.37575643494952066,
0.14254634499914495,
0.032837780909358766
],
[
0.23601393756063346,
-1.4529877860030673,
0.6503638241572289
],
[
-0.06929594148940851,
-0.9054093343537013,
-0.19965206174889238
]
] |
[] | null | null | null | null | null | null | 4.898103
| 1.409705
| null |
CO_1043796520792814514497005
|
10437965207928145144970052148186407607154122984904670184260581558565816929380098421024166419133267511299593633015468437261406449303674286858402506378495180
|
8123642675483628364731003036381630720835541925714312261526725730878971713641574848082915415231986244762161228354024354316995807242187134369244861978838435
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3349947573,
-18.8025008901,
-13.5353237232
],
[
14.8334201884,
-19.4954944144,
-14.0090788913
],
[
13.4217943125,
-19.1226724242,
-13.4243992064
],
[
14.5774156947,
-19.2719693463,
-11.6494002279
],
[
14.2368193094,
-17.4553382198,
-14.0634418089
],
[
13.8369779261,
-17.5117851861,
-15.0983235785
],
[
13.1223464869,
-16.6554084146,
-13.3007018437
],
[
12.1642760631,
-17.1476738412,
-13.5007616665
],
[
13.3206295329,
-16.5060279849,
-12.2377518837
],
[
13.0202317616,
-15.2232299884,
-13.830214226
],
[
13.6271478218,
-14.168907832,
-13.1273714646
],
[
14.2357669217,
-14.2338915434,
-12.2536250966
],
[
13.4347907047,
-12.8154347082,
-13.454714861
],
[
13.9611944604,
-12.0175497131,
-12.9256894897
],
[
12.577770377,
-12.4171612088,
-14.4812229954
],
[
12.3643637878,
-11.1121395066,
-14.5220472235
],
[
11.9173543574,
-10.8949581655,
-15.3412690862
],
[
12.2343188875,
-14.7360438014,
-14.9297060005
],
[
11.6576650253,
-15.5485109467,
-15.555978424
],
[
12.0028863604,
-13.4338988471,
-15.2525576643
],
[
11.3614767637,
-13.2654882897,
-16.0663661142
],
[
15.6174403955,
-16.8034148143,
-14.0313291297
],
[
16.4462478782,
-17.2857751395,
-13.2807537055
],
[
15.94726379,
-15.8161057659,
-14.8477397264
],
[
15.1862606034,
-15.254551043,
-15.251558555
],
[
17.2211856013,
-15.3045895558,
-15.0127536071
],
[
17.8878298197,
-15.8835820667,
-14.3762270084
],
[
17.7404108649,
-15.3960015884,
-16.4762244451
],
[
17.6381565843,
-16.4705451135,
-16.6950936351
],
[
17.082572253,
-14.9013339737,
-17.1733620042
],
[
19.2493660728,
-14.9599256391,
-16.5029117568
],
[
20.263863803,
-15.6085904802,
-15.7806840624
],
[
20.0312270754,
-16.3331386842,
-14.9353406253
],
[
21.6028709969,
-15.4867641616,
-16.1457161261
],
[
22.422844384,
-15.9645919965,
-15.6839668229
],
[
21.9482877367,
-14.5808707961,
-17.1621770168
],
[
23.330886951,
-14.5650159303,
-17.382545943
],
[
23.5684685082,
-13.7179138377,
-17.786445226
],
[
19.6231573503,
-14.0493696874,
-17.5633340712
],
[
18.8749385135,
-13.4946509488,
-18.1500762325
],
[
20.968195553,
-13.8316360496,
-17.8938000165
],
[
21.2402441735,
-13.0283401637,
-18.5729148143
],
[
17.2031215808,
-13.8094595167,
-14.5826169298
],
[
16.1132713836,
-13.2442327431,
-14.7511482433
],
[
18.3099528516,
-13.3587043179,
-14.0515358663
],
[
19.0516005331,
-14.0631276373,
-13.8968322905
],
[
18.5038151979,
-12.0677367091,
-13.4445640193
],
[
17.6442664684,
-11.4569859722,
-13.789028859
],
[
18.5341729222,
-12.2779468371,
-11.9470896836
],
[
17.8452107439,
-13.0839176333,
-11.7882449418
],
[
19.5790455479,
-12.5844138615,
-11.7050511877
],
[
18.1550917324,
-10.7969705224,
-11.1817489167
],
[
17.9107294358,
-10.7228586737,
-9.9386322535
],
[
18.1308992182,
-9.9466327731,
-12.0758471114
],
[
19.8448018823,
-11.6483566144,
-14.0118712132
],
[
20.8656864815,
-12.1868874309,
-13.5399586137
],
[
19.901466522,
-10.9321061956,
-15.1728131479
],
[
18.8511084799,
-10.2238529558,
-15.8487600493
],
[
18.3144914208,
-11.0143998917,
-16.3590867295
],
[
18.1285979898,
-9.7880033262,
-15.1927884593
],
[
21.1819513808,
-10.7438240255,
-15.8113150691
],
[
21.6531278469,
-11.7441339513,
-15.8433307131
],
[
20.7711958806,
-10.1945188388,
-17.1968650906
],
[
20.4498503228,
-11.0557103745,
-17.7565793621
],
[
21.5989520006,
-9.6530580446,
-17.6636505407
],
[
19.5427735159,
-9.3952574694,
-16.8912447043
],
[
18.8854950706,
-9.2563873528,
-17.7408493479
],
[
19.7569030423,
-8.452396644,
-16.4396277994
],
[
22.2514084852,
-9.853409537,
-15.0952665442
],
[
23.3726407571,
-9.7516866134,
-15.6109378573
],
[
21.871815403,
-9.1674611489,
-13.9425229137
],
[
20.8248672234,
-9.013181838,
-13.8829823232
],
[
22.6931155602,
-8.1704621236,
-13.1672339821
],
[
23.2418969841,
-7.635045723,
-13.984680024
],
[
21.9943711209,
-7.1841860838,
-12.2944313968
],
[
21.4907127912,
-7.7086957614,
-11.483680455
],
[
22.6612069054,
-6.5565145637,
-11.7780677241
],
[
20.9752110574,
-6.2469715158,
-13.0115745913
],
[
20.1143656344,
-6.8140954848,
-13.401282215
],
[
20.6347560825,
-5.5817206959,
-12.2531625645
],
[
21.7379405408,
-5.4379145459,
-14.1612879611
],
[
21.8215714934,
-6.0277071584,
-15.2961172171
],
[
22.2393529346,
-4.3830970625,
-13.7810905368
],
[
23.7649621166,
-8.9226318463,
-12.3040794589
],
[
24.9369648155,
-8.5668680058,
-12.1970761958
],
[
23.1586950449,
-10.0670714419,
-11.7476029049
],
[
22.2010961408,
-10.2967824382,
-12.0972661213
],
[
23.9324912688,
-11.1244684818,
-11.1370332332
],
[
24.8388543077,
-10.62517677,
-10.7739798959
],
[
23.1686930358,
-11.7066861555,
-9.9500553819
],
[
22.9820282235,
-10.886729373,
-9.2403603305
],
[
24.2026962119,
-12.5072435122,
-9.284275624
],
[
23.8682344077,
-13.4063138835,
-9.1737180586
],
[
21.9341270043,
-12.5250380418,
-10.286401268
],
[
21.2593660157,
-12.4765044115,
-9.4646085111
],
[
21.3937752795,
-12.2202797878,
-11.1747933629
],
[
22.2308985776,
-13.5360327727,
-10.4390655475
],
[
24.6063194886,
-12.2728133793,
-11.9905888002
],
[
25.7186038656,
-12.663424501,
-11.5945511127
],
[
23.7979635066,
-12.7323625177,
-12.9795036295
],
[
22.8770700897,
-12.2647753232,
-13.0359849415
],
[
24.2221242634,
-13.7391957131,
-13.8685118818
],
[
25.2516693566,
-13.6264218869,
-14.1180934646
],
[
23.6823674219,
-13.6842723304,
-14.8606224458
],
[
24.1056577778,
-15.1956810933,
-13.3644918743
],
[
24.6289348705,
-16.1483163478,
-13.8995947463
],
[
23.1417269676,
-15.3643339247,
-12.4172392834
],
[
22.5322484557,
-14.5751097827,
-12.12939851
],
[
22.6265162807,
-16.6807462785,
-11.9840056091
],
[
23.1588081248,
-17.3626097635,
-12.6887448573
],
[
23.1081648668,
-17.0898813103,
-10.5451132657
],
[
24.1457121989,
-16.815913009,
-10.4911960183
],
[
22.7891759902,
-18.4872665935,
-10.3530441774
],
[
23.247065049,
-19.0244500954,
-11.0135366615
],
[
22.3350570609,
-16.4591619213,
-9.3344410145
],
[
21.3648065068,
-16.9660842045,
-9.2822965234
],
[
22.8600968519,
-16.7308200315,
-8.4302946186
],
[
22.0830048869,
-15.3813311688,
-9.4187850332
],
[
21.0898430449,
-16.6863280737,
-12.1373835003
],
[
20.4659859997,
-15.6260827947,
-12.1630905436
],
[
20.4797720413,
-17.9129111246,
-11.9990510539
],
[
21.0338761363,
-18.6345339409,
-11.5180070215
],
[
19.112245233,
-18.3400470787,
-12.1921929967
],
[
18.7055890132,
-17.4275525096,
-12.6949109024
],
[
18.9920219057,
-19.4822901616,
-13.1822856402
],
[
19.4193729535,
-20.3931106079,
-12.7047758641
],
[
17.9399753921,
-19.6099806365,
-13.1394818505
],
[
19.6120623223,
-19.2959141945,
-14.516293846
],
[
18.8650034749,
-19.210295218,
-15.6907711826
],
[
17.8104052935,
-18.9744009803,
-15.7827753634
],
[
19.7033016502,
-19.243288041,
-16.7755051833
],
[
19.3533495485,
-18.7381523425,
-17.5723770074
],
[
20.9568301483,
-19.3243467275,
-16.3459913344
],
[
21.008121934,
-19.3803158522,
-14.9573455289
],
[
22.2729704973,
-19.6867324584,
-14.3263404122
],
[
22.2439622254,
-19.8653993283,
-13.2437657519
],
[
23.4594911848,
-19.7218603138,
-15.0081221278
],
[
24.4043000074,
-19.9264127591,
-14.5450979264
],
[
22.1486944318,
-19.377971582,
-17.1230010993
],
[
22.0765910317,
-19.2788498296,
-18.2036638226
],
[
23.3163174753,
-19.6012294453,
-16.4388591415
],
[
24.2593228274,
-19.6436075877,
-16.9657006352
],
[
18.5713363102,
-18.6178992925,
-10.6766782893
],
[
19.2869470912,
-19.1174783344,
-9.7994897562
],
[
14.9647299417,
-19.054073275,
-9.5994628958
],
[
14.5824151364,
-19.5146862819,
-10.765734095
],
[
14.3988506463,
-19.3423746564,
-8.5614372867
],
[
17.2241793336,
-18.3462146697,
-10.63744236
],
[
16.7431743292,
-18.1032677355,
-11.5358777832
],
[
16.3255977243,
-18.2612225641,
-9.4338436913
],
[
16.8605431336,
-18.7679911087,
-8.6309255567
],
[
16.1281976015,
-16.8196940282,
-9.046760148
],
[
15.4879011438,
-16.3782270496,
-9.8206948049
],
[
15.4282716715,
-16.8992084879,
-8.2380747185
],
[
17.3009908448,
-15.9329957617,
-8.658573634
],
[
18.3726015473,
-16.4217764692,
-7.9210518463
],
[
18.2862363111,
-17.4435237645,
-7.6074790201
],
[
19.3791257616,
-15.5970103597,
-7.4073992996
],
[
20.2333694794,
-15.9251439872,
-6.8116186217
],
[
19.409827258,
-14.2504413779,
-7.7390019349
],
[
20.4636880299,
-13.6293149893,
-7.170193756
],
[
20.3643908572,
-12.680505693,
-7.3671977263
],
[
17.3889839523,
-14.5749743641,
-8.9532297793
],
[
16.6559947467,
-14.1538965586,
-9.6319314894
],
[
18.3893598249,
-13.6478810342,
-8.5317029874
],
[
18.3557126785,
-12.5533089707,
-8.7739896127
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_167218",
"chig_aimd_test_24434"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886843353258553452466581
|
488684335325855345246658148544777124765198036946901448398923584199782297070247545496319400644812200873454728446945275169573762695475491580990209147127724
| 2025-04-16T21:30:02
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.29374
|
[
[
0.8625119176442015,
-1.1599241898690351,
-2.7077318681945965
],
[
-1.782547804647038,
-0.22448607605274595,
1.1959545901819204
],
[
-0.35694919570120537,
0.0931227236184315,
-0.32003530699143534
],
[
0.42787817682123275,
0.9265786742926935,
1.602601066730809
],
[
1.3481523103932669,
1.0880252724998623,
1.4641578123424572
],
[
0.30368593346463235,
0.2491330311256522,
-0.33129222744981685
],
[
0.393840760189881,
-0.6869182776690032,
-0.8212081493629119
],
[
-0.6998822445645742,
0.00013999441767956216,
0.09387168436508898
],
[
-0.46341301969867393,
0.6532699484829979,
-1.233727466156599
],
[
-1.5280340675196697,
-0.06571325503063849,
1.037849659024088
],
[
0.9485807806050208,
0.2965481501713824,
0.38401324295480505
],
[
-0.24392876102977942,
-0.0411371692914941,
-0.29585198223475084
],
[
-0.30500275502053936,
-0.7222398104913993,
0.4535335423219845
],
[
1.470940987737592,
0.8586098076094458,
-0.17307814870150218
],
[
1.2809794719910832,
1.1457057372606618,
-0.14207759622121202
],
[
-0.1622856585740915,
0.3366701959860989,
-0.1276990617499959
],
[
-0.40492590877398377,
-0.3606028304067567,
0.15630288432975467
],
[
1.6422499092637004,
-0.021574811359864002,
0.42605971880624377
],
[
-0.6173683968040766,
-0.5217777501358581,
0.04767294420717255
],
[
-2.574572316659061,
-0.7353010227172055,
-1.8125919204467893
],
[
0.4210385895017309,
0.10348123839810974,
0.7362683630001243
],
[
-1.0747405051321728,
-1.1480358672938986,
-0.5534350929560641
],
[
0.5847964711361759,
1.56286064972053,
0.04065661077202657
],
[
-0.5096250798300493,
-1.3480869894611154,
0.8358781096150331
],
[
-0.07546889338953107,
0.4113838972215729,
0.03022345516048349
],
[
-0.4045617387948196,
-1.4242824676745762,
-0.32158882134639805
],
[
0.7370166733946558,
0.6118065418844577,
0.32815959554678104
],
[
0.14715039178436937,
-0.1979860772932137,
-0.2962215700008724
],
[
-0.8427316210007636,
-0.005464585099136225,
0.8505012390718064
],
[
-0.3166861214361404,
0.416195999543201,
-0.7055634976037908
],
[
1.067298425072428,
-0.9026268340757796,
-0.0924118207162677
],
[
-0.7492974739538376,
1.3829022190717264,
-1.003149343096658
],
[
-0.15007954510613078,
-0.18410687175554477,
0.1326229756567982
],
[
0.46628363316568117,
-0.60217644053385,
1.9720320435672334
],
[
0.34985902961235943,
-0.3174198546911786,
-0.32111273093651577
],
[
-1.3546597773040643,
1.659704214725716,
-0.6121859856145974
],
[
0.8411224729670741,
-1.7838892416227425,
-0.46494113222478295
],
[
0.29823864392245325,
0.18889583351449776,
-0.44783695838788173
],
[
-0.3841807644105869,
1.2778267907388248,
0.6092439313747218
],
[
-0.09298188564778519,
0.07170900910610896,
-0.35673055493563816
],
[
-0.2524350403009966,
-0.8572943030846223,
0.848939112313167
],
[
0.3195828360646221,
0.04725207930522668,
-0.07687648668693814
],
[
0.8074794799338683,
0.30272519194282443,
0.5201567134476146
],
[
-1.2554203123456207,
0.09747310586313679,
-0.5900321540560752
],
[
0.7197336445596937,
-1.3336793088743288,
0.639699301014875
],
[
-0.6909710435424827,
0.4784827451440178,
-0.708636982838164
],
[
1.3241831991096435,
-1.129403700660987,
0.6337287283560317
],
[
-0.33657454524308467,
0.8309075118543674,
-0.7785762450314062
],
[
0.16889436544659248,
0.3689630362366565,
0.3800607728079341
],
[
0.3665071324560765,
0.19852284093051456,
0.048640148433161265
],
[
0.15957132281816086,
0.40620873242419187,
-0.22723349813294358
],
[
0.4453957215443688,
0.8589173398097388,
1.0958845684146867
],
[
0.17378790056203713,
-0.5433265256415741,
-1.0013325395339394
],
[
-0.549987415789054,
-0.73527007520788,
0.3091225071629951
],
[
0.16197189768753753,
0.4656384865778452,
0.4093045446007981
],
[
-0.9786249970869004,
0.5867467138936809,
-0.9350032187237092
],
[
-0.42476324048252867,
0.10496247114837597,
-0.14725903596421028
],
[
0.4267878301889294,
-1.3834139291859147,
-0.25183381561134266
],
[
0.33363006646871435,
-0.2254841488750407,
0.28228110346984675
],
[
0.04946936644175901,
1.2735705245149618,
0.3481618908408215
],
[
-0.8028781678929393,
-0.018125659335731358,
-0.4618605203284099
],
[
-0.030873597758793482,
0.0652902485926125,
0.07007323201005596
],
[
1.3153810422747676,
-0.3038309293350632,
-0.552313129414339
],
[
-0.5813533001746916,
0.4961429455583865,
-0.19319465018268686
],
[
0.262593132338051,
0.3741191340158503,
-0.21642236820610625
],
[
-0.10375305293310716,
-0.402141149951022,
1.2518834362552227
],
[
0.06974803689909455,
0.2794810382422464,
-0.01661014840249025
],
[
0.18499568814181308,
-0.2674821285943068,
0.46259002221292134
],
[
0.21569686095306315,
-1.2631008212908497,
-1.5780329212741067
],
[
-0.6001334858630214,
0.6505412369518306,
1.0022265505737997
],
[
1.2012378848639464,
0.9434126064127095,
0.4742754430881672
],
[
-0.6794971449342201,
0.15587651728555466,
0.2371340235167229
],
[
-0.4122682863153351,
0.6516312570475017,
0.2764757447412502
],
[
0.0034779879299026675,
-0.848184200436386,
-0.09189888881084698
],
[
-1.2485958327876396,
-0.5546513221812548,
-0.14252612693932884
],
[
0.5148869128919179,
0.053853754755578936,
0.4812884921090201
],
[
0.44091363619130564,
0.2522571948453572,
-0.4974214997421275
],
[
0.8579890995673984,
-0.9411081421587709,
1.448219080399871
],
[
0.5354246765612846,
-0.0734248910803405,
-0.04052918257241306
],
[
-0.00038797449965822324,
-0.3669805153330494,
-0.13666803254461707
],
[
-2.450939789743873,
-0.8023891928917745,
-1.7554449240244427
],
[
0.5626349714090721,
0.6347530737715329,
0.5120566838429096
],
[
0.3650267976815491,
1.230081720031856,
0.5319609501187972
],
[
-0.9391241790517045,
-0.0013956366143879643,
-0.3954029576981241
],
[
0.8933505977524485,
-0.09654094446007025,
0.5184044144754666
],
[
-1.5646471915008509,
1.5476181727910103,
-1.697078803085433
],
[
1.1246394930999002,
-1.2265094936298737,
-0.06956166339507505
],
[
1.313864363973066,
0.24606634873778505,
1.226465762211394
],
[
0.04753157289336016,
0.02842717986738156,
0.2652471186820568
],
[
-0.18000015930927188,
1.6290466100646293,
0.3934397378306241
],
[
-0.1294651432891652,
-0.15397998436178453,
0.06925701560170064
],
[
-1.1476889030741177,
-0.6635042650545838,
-0.6814547402082288
],
[
0.5162687941506706,
-0.5679717473491905,
0.3024180651921832
],
[
0.5826221915952552,
1.0270500748883409,
-0.4241121073897674
],
[
-0.30728976317034334,
-0.1460533429876882,
0.03618235141358396
],
[
0.5103841523277535,
-0.2824341375837093,
-0.2694200826898832
],
[
0.31741202869655805,
-0.50982484677827,
0.6205601291164188
],
[
-0.8045992064248224,
-2.4084442579945673,
-1.156742484952443
],
[
-0.04959121086496032,
0.8425845924397968,
0.017778420280951616
],
[
1.354647178432335,
1.423970295932966,
1.5017396616661058
],
[
-0.32737829406783364,
-0.299051790886465,
-0.7563160006266972
],
[
-0.4366150671467293,
0.7465557934760911,
0.47653452147135583
],
[
-0.20484745821178252,
0.2906949755952638,
0.3101998902909965
],
[
-0.23917077399153797,
-0.021857777120854197,
-0.8375440886284345
],
[
1.418151437635763,
-1.1529864619646977,
-0.8354856670057896
],
[
-0.23829313876378705,
-0.5437470150263928,
0.5362418208779033
],
[
-0.8364234774925948,
1.5926544670282132,
0.7776880844395411
],
[
-0.33570153050868073,
-0.7268661297960847,
-0.004716933220146518
],
[
0.39261856895001235,
-1.7254394375082915,
0.22351348397232437
],
[
-0.5250855961535049,
1.3592586593682212,
-0.7933363620477034
],
[
-0.3329311529032329,
-1.0342558621564044,
-0.051386781383164215
],
[
-0.0380319120427988,
0.21844829399156082,
-0.12649273202704087
],
[
-0.4474394027592043,
-0.2617791472633497,
0.2930279818720034
],
[
-0.12260550662044054,
0.0505654111382959,
-0.36614618702615626
],
[
0.5286787508324785,
1.0232410087458184,
-0.5553033859034181
],
[
0.4358244267200983,
-1.0719103413904907,
0.36447636576504816
],
[
0.27100989975494105,
0.6158320419491409,
0.07582190670042518
],
[
-0.10433628273318321,
-0.3266114119023405,
-0.3652506167738767
],
[
0.1874452652751424,
-0.9397097299830084,
0.42552067757593276
],
[
-0.338379476478081,
0.5295559044186967,
-0.037136496895419584
],
[
-0.05849545121450669,
0.541200173514858,
0.5858412359757499
],
[
0.30875936577422275,
0.37738013019017885,
0.3460140253923146
],
[
-2.427078922632716,
-0.1514614971144871,
0.799841472452471
],
[
0.7875880601533227,
0.02159261849087835,
0.4258661451694823
],
[
0.7858446130450485,
0.2627729288500684,
-0.6497009629570911
],
[
-0.5675381012592291,
0.21009681213202042,
0.006682188499321164
],
[
-0.03890970237545005,
-0.017536677048649738,
0.012510268735248091
],
[
0.9115443916776463,
-1.2309398419746886,
0.8054924120076564
],
[
-0.131137786371004,
0.676583766052937,
-0.7025759486476211
],
[
-0.6088136894291519,
0.027703879457745065,
0.03263779082777268
],
[
-1.3903708302328448,
-0.2293951597541649,
-0.9435550389705767
],
[
-0.26744677011930673,
0.466851423225327,
-0.6020920008818778
],
[
2.119857489973818,
-0.6068745461960062,
2.00401814618997
],
[
0.7399855036383793,
0.12669310851030852,
0.2184224948764711
],
[
-1.3717535563915042,
0.48154518255566514,
-1.5967534242294692
],
[
0.3213237334660259,
-0.15132195984809274,
0.430340526979162
],
[
0.9150562496197335,
-0.6311850760189388,
1.7033507663347436
],
[
-0.5180634830199673,
-0.24183405574500969,
-0.34983246857846106
],
[
0.9679672577430825,
0.16501098228769878,
0.030206129671001773
],
[
-0.236014522605433,
-0.058670110216842694,
0.18069720345253346
],
[
-1.203298698367423,
0.5637629432248314,
-0.6699538778375547
],
[
-0.08701308717131045,
0.2295046801406358,
-0.6521702792298426
],
[
2.1152070450542837,
-1.1822105572043276,
-2.988555325743583
],
[
-0.7832182789115206,
1.4592923321660036,
1.4258839557031
],
[
-4.890352077170154,
2.780682029434356,
1.624879716917025
],
[
2.290264626167079,
-0.7505874814099562,
0.4091055123600001
],
[
2.1049818959986495,
-2.0478467365292237,
-0.42937204109689153
],
[
0.9003736605633582,
-2.642771835213667,
0.5966134617839882
],
[
-0.29748115784855433,
1.1469856356868724,
0.5210515326656399
],
[
0.011237763642620389,
-0.15347703903503476,
-0.8151266467678013
],
[
0.21014288372969828,
-0.4074216282545946,
-0.5118271177058535
],
[
0.5791218440694563,
1.7075807817345088,
0.36837201581676166
],
[
-0.17751453253173746,
-0.03194796586522335,
-0.2588690419118054
],
[
-0.25122606563132005,
-0.504324353534136,
-0.4423971356500276
],
[
0.5865100673539814,
0.3490645360534674,
0.583721768329698
],
[
-0.15409503138075695,
1.0219754997005377,
-0.36878485335983036
],
[
0.19263659907809916,
-0.4579135686506247,
0.14108367585642456
],
[
-1.4343021925348354,
-0.5764047300310124,
-0.33550371733797657
],
[
0.3291402421974658,
-0.1533011800105751,
-0.08981106528560279
],
[
1.6785695965425493,
0.14714228551247271,
1.372966678076411
],
[
-1.1094305678093488,
0.7803815517835296,
-0.38890353991531285
],
[
-0.3896424433336957,
0.08237311047197944,
-0.24038460045134274
],
[
0.00047696389537371143,
0.08139940816700811,
-0.11699017044272932
],
[
0.35877450010091805,
-0.7030331597978797,
-0.2076947243095808
],
[
-0.3927917286049784,
0.10258970087323899,
-0.6250208453680371
],
[
-0.002311011313416064,
-0.11563588425054398,
0.22147208579277639
]
] |
[] | null | null | null | null | null | null | 5.855593
| 1.208484
| null |
CO_4804760690835729800588454
|
4804760690835729800588454854589589942419574651208769408823268440516893764546702450182219581656268635826117029648263863986059837981679530668759577224600900
|
12348234413553004301329902541071748075048464680458172840192742619605051334424309194210351252495662050617599813929925269421981459750978174617071739351276219
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5495942864,
-16.9079676153,
-10.6255030353
],
[
14.0305192651,
-16.5842454022,
-9.8594304449
],
[
15.7385194744,
-17.4646798713,
-9.5912742886
],
[
14.1757101254,
-17.7276286143,
-11.1747966495
],
[
14.6394093901,
-15.772299151,
-11.539624974
],
[
13.6678641193,
-15.6068365755,
-12.0313326343
],
[
14.9619502439,
-14.5718094633,
-10.5550930912
],
[
14.1312543312,
-14.4562745611,
-9.8684810926
],
[
15.791227023,
-14.9102815768,
-9.8591084475
],
[
15.1699491744,
-13.2744348397,
-11.2986677368
],
[
16.3703672196,
-12.6214342975,
-11.2020424626
],
[
17.1837684437,
-13.0494955886,
-10.6029782141
],
[
16.5792993358,
-11.3927326526,
-11.7994005949
],
[
17.5166640628,
-10.9461561394,
-11.6644374898
],
[
15.5817170046,
-10.8110310861,
-12.5494472124
],
[
15.7700401748,
-9.6998095868,
-13.3108689277
],
[
16.7068628166,
-9.4013191984,
-13.2770294625
],
[
14.0930022517,
-12.5933222265,
-11.9229152603
],
[
13.1003413959,
-12.9806190945,
-11.9746417938
],
[
14.3401537731,
-11.3575423744,
-12.4986891879
],
[
13.5615575977,
-10.9482889077,
-13.1747142925
],
[
15.7572791487,
-16.1009832498,
-12.591480414
],
[
15.9465305438,
-17.3285972993,
-12.7730947945
],
[
16.2586863738,
-15.1104595286,
-13.3866069826
],
[
15.9989377023,
-14.1521652585,
-13.2319156532
],
[
17.0537262883,
-15.4488152771,
-14.5508478645
],
[
17.7608127315,
-16.2279026564,
-14.2682070463
],
[
16.1776138939,
-16.189874094,
-15.585993372
],
[
15.5037217353,
-16.8274855917,
-15.0576752977
],
[
15.6000882779,
-15.4649622937,
-16.1282066159
],
[
16.9047850579,
-17.2164627629,
-16.4078625971
],
[
17.6356246214,
-16.9914004868,
-17.5711899455
],
[
17.6498194777,
-15.9707683756,
-17.975767137
],
[
18.267783758,
-17.953554188,
-18.3690046518
],
[
18.7188904304,
-17.6101293024,
-19.2837535025
],
[
18.4448241783,
-19.2138700279,
-17.7419073858
],
[
19.1354091578,
-20.2559749905,
-18.1811929183
],
[
19.6085189208,
-20.0388703196,
-18.9841705881
],
[
16.9837420292,
-18.5491182292,
-15.9270906393
],
[
16.5321440017,
-18.8051161446,
-14.960256665
],
[
17.7324473322,
-19.4832453438,
-16.5881632575
],
[
17.74784122,
-20.4973015515,
-16.1937479521
],
[
17.5863039901,
-14.144014061,
-15.0900379659
],
[
16.8306143754,
-13.1996155432,
-15.2444673136
],
[
18.9280504013,
-13.9827707331,
-15.2691984278
],
[
19.5262787899,
-14.6026587589,
-14.6668482141
],
[
19.3694890949,
-12.5795814452,
-15.2111073552
],
[
18.8377801919,
-12.0788853539,
-15.9756659033
],
[
18.9895304671,
-12.0219550647,
-13.8552512112
],
[
17.8910228998,
-11.9979035447,
-13.8122402357
],
[
19.2941880961,
-12.7322998683,
-13.0585513566
],
[
19.5353730348,
-10.6066349412,
-13.6045133126
],
[
19.2942952614,
-10.1385222019,
-12.4247832924
],
[
20.1764982085,
-10.0010439674,
-14.501105531
],
[
20.9049977724,
-12.6387631556,
-15.4633797035
],
[
21.6867671761,
-13.1641897007,
-14.6431098403
],
[
21.3244846824,
-12.0600242985,
-16.6323281066
],
[
20.4384427146,
-11.6038337839,
-17.7780018261
],
[
19.5246103574,
-12.2054564356,
-17.8763854834
],
[
20.092143302,
-10.6069484507,
-17.6488527092
],
[
22.7636224556,
-11.8694439331,
-16.9180741956
],
[
23.3063983723,
-12.7921851507,
-16.6955505496
],
[
22.7321429903,
-11.5451456492,
-18.4368139997
],
[
23.569175383,
-12.119256125,
-18.8901197807
],
[
22.9529024736,
-10.4904379966,
-18.5313390474
],
[
21.3403972886,
-11.7903788021,
-19.0444958426
],
[
21.2258281525,
-12.8325945433,
-19.3874369992
],
[
21.0775688978,
-11.1046897842,
-19.8723482376
],
[
23.5368315642,
-10.6865520739,
-16.2435965122
],
[
24.7291584583,
-10.6592995012,
-16.5717366818
],
[
22.7293874277,
-9.8001075873,
-15.647813865
],
[
21.8065199524,
-10.1401564303,
-15.4157895386
],
[
23.2186046118,
-8.6678669572,
-14.8062861972
],
[
24.1456832087,
-8.2249529035,
-15.2029234429
],
[
22.1910713739,
-7.4770555667,
-14.8072643013
],
[
21.5340059623,
-7.5825194986,
-15.7034826042
],
[
21.4591351977,
-7.6239047578,
-13.9737517349
],
[
22.7221720711,
-6.0322969603,
-14.7587754716
],
[
23.1619667631,
-5.8730131945,
-13.7659638757
],
[
23.4943120953,
-5.7625560631,
-15.4889079873
],
[
21.6429362641,
-4.9692492984,
-14.7884436571
],
[
20.5096963182,
-5.3975058355,
-15.1873302135
],
[
22.0039347647,
-3.8220617445,
-14.5130681403
],
[
23.6309563425,
-9.3596068852,
-13.4478413704
],
[
24.7990567424,
-9.5550383537,
-13.208447876
],
[
22.6109928439,
-9.9191701749,
-12.6288134207
],
[
21.6973876162,
-9.3782966163,
-12.7067179519
],
[
22.9617773412,
-10.3257851225,
-11.3042865676
],
[
23.7386360578,
-9.6336871485,
-10.9522782538
],
[
21.8631959985,
-10.3039113106,
-10.2105358387
],
[
22.4577289605,
-10.3144432813,
-9.2900781961
],
[
21.0232511908,
-11.4237160465,
-10.18095748
],
[
20.284167002,
-11.1543453236,
-10.8002956402
],
[
21.004121989,
-9.0195065591,
-10.2580023711
],
[
21.6808743641,
-8.1739907611,
-10.4903805713
],
[
20.2082356776,
-9.0293892041,
-11.0151487562
],
[
20.4675702046,
-8.7292660751,
-9.3551571342
],
[
23.6244158011,
-11.6987509334,
-11.1576173261
],
[
24.2633058807,
-12.0823201763,
-10.1839325005
],
[
23.211339916,
-12.6284089261,
-12.1420226202
],
[
22.8510542317,
-12.1981528106,
-12.9739979007
],
[
23.6989862298,
-14.0001386479,
-12.0942665103
],
[
24.6541907315,
-14.0883400095,
-11.565713715
],
[
23.8951079174,
-14.4192245866,
-13.0641208763
],
[
22.6799935944,
-14.9140263117,
-11.4341745216
],
[
22.9296242338,
-16.121088664,
-11.4279757288
],
[
21.5548319152,
-14.3774741094,
-10.9807739534
],
[
21.5291467907,
-13.3363269975,
-10.966458197
],
[
20.493468528,
-15.1919876962,
-10.4137788187
],
[
20.9606510971,
-16.0343579445,
-9.7735152211
],
[
19.5695230245,
-14.3813911093,
-9.4394047236
],
[
19.3016482348,
-13.4270163394,
-9.8924257997
],
[
20.2818213088,
-14.1955898198,
-8.2239602343
],
[
20.9680574525,
-13.5176141496,
-8.3313653129
],
[
18.2973170033,
-15.2192437133,
-9.0919709981
],
[
18.5815542013,
-16.0475478854,
-8.4874994427
],
[
17.5156746733,
-14.7167939225,
-8.5200335429
],
[
17.8324736836,
-15.5434791752,
-10.0140090146
],
[
19.8094202207,
-15.9558931038,
-11.6240114469
],
[
18.9205573735,
-15.4966682496,
-12.3241948166
],
[
20.2640608795,
-17.257796027,
-11.7766593564
],
[
21.1545499025,
-17.4820289709,
-11.3549200095
],
[
19.7650651706,
-18.3405420638,
-12.5967322651
],
[
18.9063300203,
-17.9765839129,
-13.2305215807
],
[
20.8261573022,
-18.9432089447,
-13.4751367997
],
[
21.6927868071,
-19.3477355116,
-12.9088705387
],
[
20.3979734623,
-19.7847738383,
-14.0231993739
],
[
21.3176978245,
-17.8617351711,
-14.4181381662
],
[
20.6381050969,
-17.3027102321,
-15.4296473031
],
[
19.6646783196,
-17.5068505233,
-15.8226272811
],
[
21.471126951,
-16.4283124849,
-16.1221848985
],
[
21.1039068678,
-15.6410427235,
-16.6104782378
],
[
22.6958906081,
-16.4243724781,
-15.5849568721
],
[
22.6601956275,
-17.3347807217,
-14.4711058939
],
[
23.8119843305,
-17.5513774299,
-13.6561168846
],
[
23.7096686054,
-18.1977051513,
-12.8055963073
],
[
24.9526793086,
-16.8616095183,
-14.0160900351
],
[
25.845008026,
-16.900083342,
-13.3623374149
],
[
23.8910779924,
-15.7590498886,
-15.9023914563
],
[
23.9879565417,
-15.0859724622,
-16.7572021124
],
[
25.0267120742,
-16.0073200139,
-15.099259165
],
[
25.9694585743,
-15.4817368361,
-15.183032691
],
[
19.0470649536,
-19.45565959,
-11.6829715061
],
[
19.2515038254,
-20.6437677089,
-12.0235593012
],
[
16.2378551788,
-19.2616087243,
-9.7308276249
],
[
16.4205982174,
-18.041506852,
-9.1421410894
],
[
15.0482967469,
-19.4607840211,
-10.019423809
],
[
18.228707065,
-19.0139422358,
-10.7232905196
],
[
18.0697843732,
-18.0413479482,
-10.6492819329
],
[
17.4795276534,
-20.021551867,
-9.9252629654
],
[
17.1999895635,
-20.8104781679,
-10.6041404473
],
[
18.1040705361,
-20.711052349,
-8.6488921768
],
[
17.6190464562,
-20.3055489268,
-7.7470929635
],
[
17.9332883742,
-21.7744619517,
-8.6280166126
],
[
19.5823576619,
-20.4341310652,
-8.4390240014
],
[
20.5652539788,
-21.421708889,
-8.6131198822
],
[
20.2466182658,
-22.3141062236,
-9.1326434749
],
[
21.9144911731,
-21.1821103936,
-8.27814814
],
[
22.6338727323,
-21.9769148753,
-8.3893839092
],
[
22.2603474836,
-19.965666382,
-7.7420359728
],
[
23.5574877396,
-19.754856003,
-7.224226326
],
[
24.0749189867,
-20.5767885407,
-7.2290029823
],
[
19.9891060628,
-19.1827801232,
-7.9018627251
],
[
19.2587850939,
-18.360799957,
-7.7406423736
],
[
21.3210648439,
-18.9496488411,
-7.551292623
],
[
21.6485694519,
-17.9701387084,
-7.2166471115
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_196118",
"chig_aimd_train_dir17_file1700_ix120_337320"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886098278706495805184188
|
4886098278706495805184188450091269711008969380508686860502756793448166670783501272849474511301230448023394800281057078383555598973289331549879410199872038
| 2025-04-16T15:42:59
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.80546
|
[
[
-0.07932456175175893,
0.5219126369763809,
1.474796299630663
],
[
-0.14582035910054758,
-0.07905870923143947,
-0.4001516085098207
],
[
0.0641277400857111,
-0.09707172703472297,
-0.20240529890228345
],
[
0.3385566879084261,
0.12597430886392044,
-0.5762844502625075
],
[
0.33180274026302004,
-0.013162841310330057,
-0.9648905044212476
],
[
-0.2546966711121943,
-0.33005904825227156,
0.22338274958930893
],
[
-0.43084757850406286,
0.8776111456742729,
-0.11938790988568225
],
[
0.39226264129967503,
0.2875290478402886,
0.6335251191601042
],
[
0.20033908393868116,
0.4479181544426398,
0.14218935066247548
],
[
-0.7210845538188734,
-1.3156930643537545,
-1.5249388295033086
],
[
-0.1379430465270362,
-0.09086933785719925,
0.5245259695096663
],
[
0.5566378921391023,
-0.026738732412539795,
0.520649236813517
],
[
-0.6097526645632789,
0.61206499018664,
-1.636801425141675
],
[
0.13304047723143145,
0.010455580514765759,
0.38374165971658886
],
[
0.5175346732708014,
-0.730847166456004,
1.8862225214420583
],
[
0.1683115791921086,
0.3879148822325825,
0.772176072615703
],
[
-0.12546764646183972,
0.27599656311791554,
-0.12437618416270935
],
[
-1.1344124515059972,
-1.219148495337066,
-1.924620135465054
],
[
1.0101476299405927,
-0.021278577327048336,
1.0073958594809083
],
[
0.09914491627656326,
0.4870865092056672,
0.0986207678378233
],
[
-0.29743469168577913,
0.6924978444797854,
-0.13658419970655317
],
[
2.4277106839397664,
1.270856991494919,
-0.9552194417712575
],
[
-1.6681240543080882,
-1.599908766755281,
0.5204598020285698
],
[
-0.1460524531753652,
-0.9815745480636257,
1.1002787256160895
],
[
-0.7693375658630659,
-0.09052490429631861,
-0.16148259070746318
],
[
0.5124883952033247,
-1.2023714350138408,
0.5512091634833304
],
[
0.47693722277313044,
0.4785410836345155,
-0.5099972281875957
],
[
-1.1968217381414974,
1.192041094903252,
-0.3528241863189697
],
[
0.3870781321123332,
-0.056224911395524664,
0.01893345109897352
],
[
-0.5653809948240283,
-0.355084785818637,
-0.3569945489182922
],
[
-0.6247714067557675,
-1.8290330153924645,
-0.1444347580453254
],
[
-0.6680523298553404,
0.5816081511316413,
0.05374918956250311
],
[
0.15203846557463896,
0.8573291200530407,
0.5743765538639337
],
[
2.961593332072129,
0.7067589046763957,
-1.4409563424219969
],
[
-1.0324662264414923,
-0.1251641252198467,
0.26851661569337937
],
[
0.0905322649762382,
-2.0004398652545974,
-0.022640850061031823
],
[
-0.9676889478502411,
0.4784749599664762,
0.8205529100719995
],
[
0.7015445908579414,
0.31465377104244546,
-0.06096784781615607
],
[
0.05146296782175524,
2.965855922222104,
0.9931629004826454
],
[
0.14902901417385825,
0.02524374702777686,
0.17292874186539675
],
[
-0.369309045336788,
-0.9700570867474766,
-0.6311462480922206
],
[
0.4936663393553192,
-0.6302722891227216,
-0.40529887619424954
],
[
-0.1158421683257175,
0.7029437459045422,
-0.017672184308773882
],
[
0.09768084574746261,
-0.32914975257688134,
0.8828846170459442
],
[
0.6697043249374638,
-0.002564980621458688,
-0.2940597315056419
],
[
-0.024696297479184233,
0.7816966971180576,
0.5775499511443727
],
[
-1.2796381465820614,
0.1114025327348523,
-1.2498432897994318
],
[
0.2833112911699275,
-0.3263954677851283,
-0.5446558617139137
],
[
-0.9471587843209911,
-0.5441578470903116,
-0.33278189572975064
],
[
0.4190463840658377,
-0.2502110346732549,
-0.1441414165828441
],
[
0.2632831450591639,
0.5538834468001718,
0.3395312745834432
],
[
1.0267123979146102,
-0.3946700816017456,
1.1762755117310773
],
[
-0.5376900979185553,
-0.02852262380386203,
-0.3470552445882895
],
[
-0.20453333541379445,
0.5085913083904292,
-0.662913407903005
],
[
1.1633670615052734,
-0.9467040058686431,
-1.771591507418038
],
[
0.7988908045857693,
0.8115381806106398,
2.1649449062419452
],
[
-0.1968431147248936,
1.1832537573892052,
1.3420325295414361
],
[
-1.3891462906503622,
-0.4360032109685556,
-0.9199865990193306
],
[
0.4667280440799539,
0.12170891049890786,
-0.31923179557921477
],
[
-0.09113389783668255,
0.08596452362224749,
-0.17754440791245363
],
[
0.714427554899595,
-0.3047541817303454,
0.7286949009263769
],
[
-0.008455062000442137,
-0.5290909761193616,
-0.2328273971807448
],
[
-0.09897560431158105,
0.5251280840116433,
0.10876297386771663
],
[
-0.04804434153046473,
-0.13436465674611944,
0.2289542346184419
],
[
0.2100800281491206,
-0.3510257776532035,
0.19046535632785866
],
[
0.511047829869472,
0.022759788308205728,
0.557830994407311
],
[
-0.09222586626759299,
-0.41467736202170574,
-0.28260791765827664
],
[
0.11516258572886777,
0.19632744263290025,
-0.21811128097564902
],
[
-0.4553153465999986,
-0.10980751829506381,
-0.5625800125727187
],
[
0.3775126578035333,
-0.08095095091963353,
-0.3408079321335782
],
[
0.3444169020701091,
0.5713595295344225,
0.7087075337987094
],
[
-0.47885988134862256,
-0.2819611710409425,
-0.40747696260807514
],
[
-0.16816534520361365,
-0.7364254978698607,
0.6341211410327504
],
[
-0.027847321558033912,
0.2663728863755481,
-0.16886823163145467
],
[
0.6061396945530024,
1.105840569651154,
-0.3916935015552824
],
[
-0.19468504772776613,
-0.7599038436431188,
-0.5749314212363567
],
[
-0.40870324099812466,
-0.21016811956909728,
0.05479693404884674
],
[
0.6309201541280214,
-0.37866068713193113,
1.5984859133125915
],
[
-0.20480829014273905,
0.033120218769460086,
-0.5432398083965916
],
[
-0.3158374744979212,
-0.05497984898570253,
-0.36133427790536893
],
[
-1.5733874696439076,
3.226323853475068,
0.6760343028617786
],
[
1.430798849035435,
-3.0303031076529097,
-0.9002402240897107
],
[
0.004067182465795279,
-0.04657260555392102,
-0.06594306334903008
],
[
1.8022040881198085,
0.5503885850897954,
0.6955624261486514
],
[
-1.0017514642640617,
0.14869945435657853,
-0.3330623852546126
],
[
-0.015566986313553119,
-0.9975865738744688,
-0.0945556860910291
],
[
-0.7406430722239354,
0.1397589221814915,
-0.2242217446489052
],
[
-0.014783780037583976,
0.25667611440804206,
-0.972566224162536
],
[
0.10298063597169667,
-0.11725258344385531,
0.29808354446439156
],
[
-0.3158168455461762,
0.30906133596721236,
1.3134137679107498
],
[
0.3034792031227281,
-0.5074904935379222,
-0.1453292507267184
],
[
0.5477212406763902,
0.10673377999480052,
-0.2224001709302164
],
[
-0.11254285579872804,
0.023054683540829003,
-0.2182966476583856
],
[
1.9497559594147196,
-0.17893152736301596,
0.29885135725928674
],
[
0.18857953108448913,
0.1595523483186861,
0.0668943217028085
],
[
-0.9437711626829367,
0.02242366782575554,
-0.1187260936027678
],
[
-1.2305986030305276,
0.33453384911729606,
-0.1489716580143961
],
[
1.319126564388646,
1.737829521714886,
-0.37793177573449643
],
[
-0.7591058915170631,
-0.5915782560294849,
0.5933845668817527
],
[
-0.31478304689517006,
-1.0210441628024673,
-0.43731817670793577
],
[
-0.029758905099414097,
0.335980183264986,
0.4264256792946084
],
[
-0.0007796361421227484,
0.012932954078918998,
-0.022279461085519404
],
[
-0.522839606446994,
-0.3470889839858211,
-0.1393685694066947
],
[
0.3934408915933915,
-0.38461762688637646,
-0.02662342960653874
],
[
1.297031389693838,
-0.7414248118061979,
2.544001274138057
],
[
-0.22866681979583667,
0.4138947135791501,
-1.1633297029934004
],
[
-0.12601038027723432,
0.39780429448630944,
-0.7307496952712648
],
[
-0.30767046678765586,
0.8060138311443782,
-1.0021363665982377
],
[
0.09655045211834716,
0.2373063368975836,
-0.2508833137340957
],
[
0.3401095600746786,
0.357223075580402,
0.20526723737942604
],
[
0.46908022894156337,
-0.9775869915556149,
1.1361314709530375
],
[
0.319362962623268,
0.08495698395875485,
-0.26082329562761036
],
[
-0.8689482267805451,
-0.12496030649624701,
0.9027190725109864
],
[
0.25264990412618366,
0.3638570291768564,
-0.5931560647098901
],
[
0.38160367472234735,
0.3201721802631379,
-0.27027061809829245
],
[
-0.3158478311514421,
-0.1802279567062363,
-0.11531000613379337
],
[
0.22679450500562826,
-0.16262491925048891,
-0.35579461114991423
],
[
-0.43799763685354837,
0.19483305861976846,
0.33870846757739276
],
[
0.6392311073492171,
-0.4506245553584057,
1.7375577017376114
],
[
-0.8759597301946718,
0.3813338792721929,
-2.0713199502350776
],
[
-0.3906402331575758,
-1.5636688197220379,
0.4398330965425254
],
[
-0.04775568314751824,
0.10278203639193642,
0.958558150942933
],
[
1.1555171671243203,
-0.46793077373653796,
-0.01046122143508861
],
[
0.21004416082120186,
0.6370688878945823,
-0.10869951691550782
],
[
-1.184897063875771,
0.08998297865908894,
-0.17197138816114887
],
[
-0.377797961022583,
-0.17477032683736787,
0.15864129478775865
],
[
0.3623638805606501,
0.1200768776895718,
-0.36529549107056947
],
[
-0.2920233021251819,
1.1428285712919,
0.2995259411245238
],
[
0.4211788805235181,
-0.869403745382593,
0.6715267530936738
],
[
-0.23173666958903708,
0.46348592716524906,
-0.23726698106997657
],
[
1.205037320896955,
-0.43133039012629326,
-0.7081571182090401
],
[
-0.4451492897902549,
0.6821241702369529,
0.42343522688354984
],
[
-0.16723739340196508,
0.8413224766543531,
-0.4150239071861419
],
[
1.1316190802793589,
-1.2915685978250409,
-0.02887129961982386
],
[
0.21699135012445997,
0.4254168879073586,
0.13448997878445462
],
[
-0.2243310446231493,
-0.2262680136665516,
-0.19213157752259571
],
[
0.09362976970105516,
0.3598844443734362,
0.08229794173922574
],
[
-0.0012909598546294282,
0.07615017669800733,
0.16334482912142675
],
[
0.061976114023655555,
-1.4903232688799286,
-0.07589080320870027
],
[
0.05859344757899624,
0.11236944307787196,
0.15939784751111694
],
[
-0.8436997694618474,
-0.5291680115531966,
-0.48971717539185017
],
[
0.004017894482289343,
0.4621412738037163,
0.28224701576657407
],
[
1.199944092304032,
0.26380979150314093,
-1.468893491486436
],
[
-1.9860707268749755,
-0.007762485966765748,
1.644928872938938
],
[
0.09333618877837685,
0.8636014805885874,
-0.14161523939785617
],
[
-0.1359345006538354,
-0.3681554376742551,
0.6602683496147539
],
[
0.09604165906474076,
-1.1602383099458846,
-0.8021847591908505
],
[
-0.32417897794220646,
1.239806677553006,
0.23145644401461954
],
[
0.8354078342783442,
-0.2974557859522252,
-0.0657139434787049
],
[
-0.7848593758335414,
-0.10576479614416583,
-0.27227606459462506
],
[
-0.08429879223245886,
-0.14854835225112384,
0.2505654276014204
],
[
0.04617283491842124,
-0.7533720307052455,
0.5260310203861197
],
[
-0.15884640877333314,
0.34182844346478863,
0.23912163567065517
],
[
0.00030502875277874705,
0.7922208095085257,
-0.34404840275942855
],
[
0.044523773223711136,
-0.8560912387279902,
-1.5504764159619309
],
[
-0.9616729947629247,
-0.03204145874532587,
1.221674569118787
],
[
0.4858935892537451,
0.6135927299167604,
-0.4010771847574693
],
[
1.0303975896645339,
0.19723221033365604,
0.5842910087562189
],
[
-0.16202681570681193,
0.08379579520407564,
0.14065815508632992
],
[
-1.6053181263464809,
-0.8177696614809621,
-1.0868960081432668
],
[
0.8104314472816725,
0.177292936609648,
-0.014699800258035573
],
[
0.04523491014379474,
0.2928535215127854,
0.22405595383727456
],
[
1.5708679810176043,
0.16168739720437558,
-0.0951966720579419
],
[
-0.10582662313435179,
-0.029395456221979633,
0.08398645178025535
],
[
-1.3074737481961347,
-0.6433587752838673,
0.31599501209617076
],
[
0.2416168707885948,
0.10644589713635573,
-0.3179954897934153
]
] |
[] | null | null | null | null | null | null | 3.652634
| 1.059379
| null |
CO_5036598162158329228894828
|
5036598162158329228894828313424038152196784137124127357531609890718665319886943829380929029282223241299673977076438069061461214355742475167999557769259384
|
9385326493273674768034705170004442398780508148803240024273081473144369606614239363660073463466518167641786119261819960952790670906707855700521906632220170
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.5648816284,
-12.7945017578,
-16.6898768216
],
[
12.7943963043,
-13.4040387301,
-16.9277477295
],
[
14.6838482264,
-13.545099953,
-16.011114174
],
[
14.1385832382,
-12.5632265758,
-17.4950239119
],
[
13.0670264022,
-11.5880484977,
-15.9263611883
],
[
12.8199702436,
-10.7646753089,
-16.6211437542
],
[
11.8670149216,
-11.9601407325,
-15.0400519914
],
[
11.010440145,
-12.1482079376,
-15.7378008859
],
[
12.0137550588,
-12.9193334601,
-14.509702296
],
[
11.6376874322,
-10.7014073447,
-14.1461977289
],
[
12.2901832777,
-10.526078511,
-12.9455164503
],
[
12.7654339342,
-11.4074662156,
-12.5619781758
],
[
12.2391927375,
-9.3113032896,
-12.2718861693
],
[
12.7527329142,
-9.0994769395,
-11.3569159007
],
[
11.5283236468,
-8.2668709045,
-12.9166934168
],
[
11.4651704256,
-7.0861703725,
-12.2355254069
],
[
11.6093493553,
-6.3690704489,
-12.8610073602
],
[
10.8639671104,
-9.6760727401,
-14.669949174
],
[
10.2201399177,
-9.8283432147,
-15.5905631494
],
[
10.7775178875,
-8.4725246172,
-14.0478675882
],
[
10.1247381098,
-7.7239601548,
-14.4387203054
],
[
14.2967979979,
-11.0646447856,
-15.1810340276
],
[
15.019676039,
-10.134723684,
-15.5780905939
],
[
14.7019979971,
-11.8938223645,
-14.1664386408
],
[
14.0609275551,
-12.5963460024,
-13.841013672
],
[
16.032428807,
-12.4020337378,
-13.9700787298
],
[
16.7028096526,
-11.5870588042,
-13.7591717059
],
[
16.203072369,
-13.3912712526,
-12.6697671587
],
[
15.8541712782,
-14.3981255717,
-12.9281169864
],
[
17.2690438573,
-13.3602425273,
-12.3634925153
],
[
15.3001928598,
-12.7980036823,
-11.5866309201
],
[
14.065416581,
-13.3722736342,
-11.1809408958
],
[
13.7838179484,
-14.3704001714,
-11.5981880112
],
[
13.1579310658,
-12.6301569493,
-10.3487006225
],
[
12.2676995805,
-13.09715504,
-10.014127783
],
[
13.5226271173,
-11.2689216157,
-10.0415099583
],
[
12.6582590206,
-10.4127725906,
-9.4633830813
],
[
11.7662917464,
-10.8230553217,
-9.4013761844
],
[
15.661420169,
-11.594530328,
-11.0696595675
],
[
16.6086124232,
-11.1690687218,
-11.3920974531
],
[
14.8023714938,
-10.7673517242,
-10.2952022584
],
[
14.9601031658,
-9.7361227092,
-9.9379156209
],
[
16.4470460544,
-13.2430032748,
-15.1885949159
],
[
15.6418523492,
-13.9933226384,
-15.8482653436
],
[
17.7000339221,
-13.159972258,
-15.4730811436
],
[
18.3198077933,
-12.8354738387,
-14.7464205298
],
[
18.5288298466,
-13.9017970951,
-16.4196773527
],
[
17.8912760752,
-14.7525716022,
-16.6725789544
],
[
18.7700106534,
-13.0093529087,
-17.678073603
],
[
19.3283793579,
-12.1079018029,
-17.4181473781
],
[
19.2336221985,
-13.6432516442,
-18.4589466438
],
[
17.3673264293,
-12.4383572754,
-18.3633110558
],
[
16.3446187299,
-13.0845273359,
-18.0505707249
],
[
17.5798317955,
-11.4344854078,
-19.0279612308
],
[
19.6795461618,
-14.327685826,
-15.5259722584
],
[
19.6811242677,
-13.911413582,
-14.386226094
],
[
20.708764491,
-15.1446554251,
-15.9538467075
],
[
20.6809342404,
-16.0605398742,
-17.0683247038
],
[
19.7564873179,
-16.6797174912,
-16.9772028684
],
[
20.6564523676,
-15.5236957967,
-18.0139365137
],
[
21.5051815772,
-15.685436683,
-14.8345815159
],
[
20.8643338775,
-15.7308638567,
-13.9437470764
],
[
22.0340920999,
-17.0460046311,
-15.3812420112
],
[
21.4125481153,
-17.8667335252,
-15.0337133777
],
[
23.0624489565,
-17.1881580715,
-15.0707374955
],
[
21.9128542353,
-16.9078916158,
-16.9037254184
],
[
21.835265421,
-17.8638743527,
-17.3943409029
],
[
22.7984434981,
-16.4084888086,
-17.2923612646
],
[
22.6643342998,
-14.7957601323,
-14.2574437291
],
[
22.6992597111,
-14.6179278809,
-13.0360403133
],
[
23.5291746355,
-14.2927606339,
-15.1777660716
],
[
23.3859193965,
-14.497624886,
-16.1484983764
],
[
24.7592835709,
-13.4442208646,
-14.995930674
],
[
25.5166878381,
-14.0837325553,
-14.5128454809
],
[
25.2066218506,
-13.0284337257,
-16.4084284039
],
[
25.1267632482,
-13.9176789502,
-17.0047770033
],
[
24.5443590599,
-12.2560130883,
-16.8152726345
],
[
26.6310267691,
-12.5003378497,
-16.7059356225
],
[
26.7386904118,
-11.4821645938,
-16.2982193731
],
[
27.3652938816,
-13.0878016241,
-16.1123708503
],
[
26.9235634296,
-12.7097206036,
-18.2509859243
],
[
27.4390349859,
-13.7680767686,
-18.5155877012
],
[
26.5111320839,
-11.7718763104,
-18.9780462064
],
[
24.5286540969,
-12.2775194541,
-14.0278393853
],
[
25.5165043498,
-11.8004946575,
-13.4710398279
],
[
23.2267164816,
-11.8870931213,
-13.8616835729
],
[
22.6855851913,
-12.4690525043,
-14.4768706001
],
[
22.6791079581,
-10.5822466834,
-13.6157143005
],
[
23.4904550817,
-9.8507277748,
-13.5741106264
],
[
21.9219204905,
-10.166662876,
-14.925356554
],
[
21.1654502588,
-10.9194951916,
-15.198460008
],
[
22.991901521,
-10.0816380652,
-15.8165795341
],
[
22.6840224638,
-10.0675347599,
-16.7288136325
],
[
21.1166347238,
-8.879705213,
-14.7344987177
],
[
21.7312236436,
-8.1426379248,
-14.2172999551
],
[
20.8916416946,
-8.4691869818,
-15.7103302044
],
[
20.3510327703,
-9.1591655266,
-14.0352665673
],
[
21.9079633263,
-10.4224161395,
-12.31014036
],
[
22.0949595974,
-9.3504105174,
-11.731807307
],
[
21.1075484567,
-11.4288502699,
-11.9163903188
],
[
21.0995520648,
-12.2506240861,
-12.5358687555
],
[
20.5940725572,
-11.5747036652,
-10.5714755046
],
[
19.5310948844,
-11.3687693439,
-10.507442429
],
[
21.0160517399,
-10.7586608453,
-9.9650629644
],
[
20.9012095946,
-12.9335238856,
-9.908219515
],
[
20.4093514977,
-13.1967357075,
-8.8004030284
],
[
21.9306770601,
-13.7052848689,
-10.3957794289
],
[
22.2994871737,
-13.5838734056,
-11.3140202853
],
[
22.8568132001,
-14.6578692353,
-9.7482132541
],
[
23.3905093726,
-15.0755809346,
-10.6179998995
],
[
23.9076785264,
-13.8854278804,
-8.9180733523
],
[
23.3876455604,
-13.0102776156,
-8.4886494311
],
[
25.0282878892,
-13.5451667095,
-9.7646491034
],
[
24.6357529473,
-13.0043175326,
-10.4559173669
],
[
24.5411343468,
-14.6769621437,
-7.7523929613
],
[
25.3507033607,
-14.0392976076,
-7.3470293984
],
[
23.8108704943,
-14.8982532731,
-6.9633769015
],
[
25.0262178366,
-15.5876898917,
-8.1537346336
],
[
22.1875500838,
-15.9309968903,
-9.2566493606
],
[
22.3063032995,
-16.3789586777,
-8.1020431408
],
[
21.5642614123,
-16.5365885221,
-10.3215777677
],
[
21.8593803716,
-16.3143345279,
-11.2914879545
],
[
21.0713911595,
-17.923638603,
-10.1764672816
],
[
20.573938929,
-18.0953864228,
-9.2102318338
],
[
20.0921453914,
-18.2446932081,
-11.2992314701
],
[
20.6504346419,
-18.1686135118,
-12.2525435178
],
[
19.7483856294,
-19.2818897745,
-11.1356915138
],
[
18.8287648401,
-17.3633114374,
-11.2359186812
],
[
18.8203072394,
-16.0097052022,
-10.9739833485
],
[
19.7073965726,
-15.4424499926,
-10.7328957088
],
[
17.536823975,
-15.5357544181,
-10.684138666
],
[
17.4780837155,
-14.773101757,
-10.0477884354
],
[
16.6688289258,
-16.6041583556,
-10.7415072812
],
[
17.4094418847,
-17.721597632,
-11.1495413749
],
[
16.7860009467,
-18.9631520531,
-11.3508239278
],
[
17.4217796847,
-19.8147487708,
-11.5652571923
],
[
15.4137933124,
-19.0151008948,
-11.2162379621
],
[
14.8716312163,
-19.9350043837,
-11.4243277953
],
[
15.278321763,
-16.599935846,
-10.6209562138
],
[
14.6943149827,
-15.7325549873,
-10.3577212644
],
[
14.7020605147,
-17.8485131944,
-10.8444091889
],
[
13.6215899025,
-18.0033792906,
-10.8385772506
],
[
22.2579439993,
-18.9904821198,
-10.283707624
],
[
23.2219835415,
-18.8511431947,
-11.0873231833
],
[
21.1015620037,
-22.2033991093,
-9.6143951325
],
[
20.3295461316,
-21.8320998245,
-8.6955465431
],
[
20.8604104019,
-22.8481547317,
-10.62838356
],
[
21.973632971,
-20.0669861297,
-9.5299971487
],
[
21.0545513632,
-20.0545727276,
-9.0508348211
],
[
22.5191105598,
-21.4218843552,
-9.5689969389
],
[
23.0917354372,
-21.5283837501,
-10.501525647
],
[
23.3167959418,
-21.686602928,
-8.2924884774
],
[
22.5889107753,
-21.6390651912,
-7.4815255847
],
[
23.6457223141,
-22.7615574435,
-8.255492374
],
[
24.4915293832,
-20.7508609842,
-8.0640566278
],
[
24.5888750247,
-19.7768501483,
-7.105939872
],
[
23.7686035192,
-19.7708862927,
-6.3613708198
],
[
25.701969483,
-18.9502193619,
-7.0021119444
],
[
25.7539008093,
-18.1875114917,
-6.2298847992
],
[
26.8551003332,
-19.1760505886,
-7.7681436406
],
[
28.0259508539,
-18.5058262804,
-7.6868235029
],
[
27.912521196,
-17.7788491868,
-7.0674141726
],
[
25.5594511388,
-20.848663144,
-8.9574002441
],
[
25.5212010831,
-21.5597903138,
-9.782081133
],
[
26.763155825,
-20.1280967076,
-8.7899607111
],
[
27.6214378324,
-20.3397035773,
-9.4026054871
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_75202",
"chig_aimd_train_dir44_file4409_ix156_875356"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886512797195754089947854
|
4886512797195754089947854116031247015444068009273234713976307271775375130389997171716242481308006261722051047182674304005179112189068094491144993613163277
| 2025-04-16T16:32:54
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.413329
|
[
[
2.0076275079704597,
-0.5403299969280164,
-0.6960821037566676
],
[
-0.9352035897646995,
-0.4398637256786344,
0.14151837502702522
],
[
-0.13339549874261417,
-1.4578430238138211,
2.0900803042652734
],
[
-0.6265512572562651,
0.566383905830758,
0.3250057360415077
],
[
-1.2113132080281306,
-0.20053467938142433,
0.14624255191813143
],
[
-0.04394174616689734,
-0.35461176213195966,
-0.0785430507451391
],
[
1.0735013856890583,
1.0694818775715775,
0.7362665099047361
],
[
-0.09786335795580524,
-0.681477682127786,
-0.2597318496553116
],
[
0.07829332097103907,
-0.06251345726347873,
-0.49961816064805326
],
[
1.3369695654520493,
-0.9394868279143896,
0.23505271439729294
],
[
-0.598861696429846,
0.5131654498624129,
0.4063497010094911
],
[
0.7075736326219354,
0.45170272489546326,
0.06742689750780022
],
[
-0.21135206792704728,
-1.9598187789470256,
-0.43205781033977375
],
[
-1.1981386494949784,
0.05110159789421304,
-0.5708895371961482
],
[
1.1131890262161432,
1.492779436610953,
0.3787335456180114
],
[
0.11787523710000347,
-1.466400003339479,
-0.4840227955800154
],
[
-0.3310754071259747,
0.2603169325507759,
-0.07523208358151541
],
[
0.7039474215512195,
2.1036419202743746,
1.0775493922911221
],
[
0.08981960149739864,
0.15689246254619021,
0.07499838947719953
],
[
-1.0616002928104604,
-0.8963153653362386,
-0.611109862373769
],
[
-0.40217074777560075,
-0.07674838908722842,
-0.20829867558011442
],
[
-1.7830851506079997,
0.9153596729007368,
-1.9583143974706687
],
[
1.5425578427637907,
-0.3451845243853021,
1.5530848586091477
],
[
1.1522505109816985,
-0.4545735288421726,
0.48053394214367323
],
[
-0.40580360658792247,
-0.07890631186401,
-0.4460449988206032
],
[
-1.6139450445764985,
-1.9333334008652046,
0.9372771001008949
],
[
0.2192462542810324,
0.5717158816823819,
-0.5248753337736947
],
[
0.6740218793660693,
0.47360214904262765,
-0.5688933371287865
],
[
0.04941230144412731,
-0.023929347285226044,
0.4013759385646308
],
[
0.26820343713048633,
-0.264076762411426,
0.21010375919887245
],
[
0.3202618962028602,
0.46184529283679066,
0.46594190441657124
],
[
0.38925066468227126,
-1.229552801437146,
-0.7964255727420602
],
[
0.430283361299402,
0.4054783271216644,
-0.0667013603222325
],
[
-2.7178605229542496,
0.6756174380335783,
0.48878235815750765
],
[
-0.2317724960998768,
0.4830823591944588,
0.05232595243927063
],
[
3.1598149647284623,
-0.8605558353232556,
-0.19102959802276692
],
[
-0.7963140795301025,
0.20690589616125904,
0.09488424997158032
],
[
0.3788543369605735,
-0.12612097007117598,
-0.010125155375410472
],
[
1.2235852410787353,
-1.8223013429876582,
0.0870391502368446
],
[
-0.5127447591133375,
0.8934663413829033,
-0.03002277663083099
],
[
-2.6137783836819795,
0.8568431274197841,
-0.3312283813747879
],
[
0.35422316449156144,
0.14625550181674044,
0.1049631868078284
],
[
-1.2191834864583546,
1.1917958305175986,
-0.17184457221772093
],
[
-0.12064556028267925,
0.058873945267274026,
-0.4604281973233839
],
[
-0.08621623438525008,
-0.03561201164706763,
-0.06955259111897452
],
[
0.666296077068803,
-0.5953150704998356,
0.20727400907025806
],
[
0.15633384544477316,
1.070578104584401,
0.8690420978989133
],
[
0.37196146158382015,
-0.6934645099203308,
-0.11272532174771442
],
[
-0.5924751950144815,
-0.5855819114669377,
-0.7404825821903024
],
[
-0.19361131636776918,
0.13007964169292188,
-0.07184854909364191
],
[
0.36935932109360653,
0.32901224800102297,
0.13780878282725337
],
[
0.6040121206350537,
1.6508313627099485,
1.5983822433741157
],
[
-0.3400943516310296,
-0.05506500157598859,
-0.8844200358292008
],
[
-0.07385263774181193,
-1.576734015694758,
0.2853950765254857
],
[
0.5213375624286963,
0.47873285315638353,
-0.5271867777481485
],
[
-0.48733066880904813,
0.3899835217306795,
-0.6100096162392299
],
[
0.040892694036035376,
-0.318655586316733,
1.2891571792183336
],
[
-0.8969352869692299,
-0.851888807510238,
0.08933253129325547
],
[
0.5459353410847795,
0.13820429760197894,
-0.14852628381705807
],
[
0.47674242462399774,
0.3666395729929957,
0.27734289270082735
],
[
0.22452215018719843,
-0.16649183679969926,
-1.3597006539114151
],
[
-0.06546126399035983,
-0.04716109531491561,
0.45400454964495746
],
[
-0.783362224422451,
0.029743057188193502,
0.4167487117738508
],
[
0.4924121284775157,
0.45759401718112475,
-0.1536110714380364
],
[
-0.09481501604211852,
0.1502628137910049,
0.02786327559366
],
[
1.2265702185589258,
0.6328260640954154,
-0.2830973443684495
],
[
0.36632273449868236,
-0.025816982085766185,
0.22778041433837015
],
[
-0.4808636053642198,
-0.5823558084529082,
-0.12630503877079918
],
[
0.15524641859419022,
1.6342089882317177,
-1.4811723219412696
],
[
-0.7615452915920193,
-1.448593933569188,
1.1822572465004682
],
[
-0.45852737860631493,
-0.21079200862217096,
-0.084809065585465
],
[
-0.01743602485288421,
0.30834337171037524,
-0.22418591541692692
],
[
0.6760390621331942,
0.2515210207289926,
0.15787206700079023
],
[
-0.6792674590670656,
0.6451557417461743,
-0.529968703865825
],
[
-0.5297324328432526,
-1.0306310579143456,
-0.9270647213487221
],
[
0.13443822544937492,
-0.18886378938631548,
0.020481362629553846
],
[
-0.005734957430674338,
0.6275082925872966,
-0.32616624995381344
],
[
1.1401454660437096,
-0.3446301495389663,
0.07433728885373754
],
[
0.2946219377888756,
0.24878593084894116,
0.3999974451234382
],
[
-0.6170764295165896,
0.23151764786406556,
0.4055927373942039
],
[
-0.6285329727028459,
0.25361977506800276,
0.40260866061089084
],
[
0.5037380488474392,
-0.11853061789012315,
-0.12044262592912533
],
[
0.1334716117104629,
0.23249312435140565,
0.01752531085270736
],
[
0.15969637546377446,
0.4360858056885554,
0.49369552084569174
],
[
-0.4091925942375552,
0.20858925780805285,
0.015386936735645689
],
[
-1.0009887699308777,
-0.6550813097685118,
0.7556726255000914
],
[
1.0994340080020124,
-0.13514765077327756,
0.12017966053686305
],
[
0.44667135594638935,
0.023169970019998435,
1.953388186922886
],
[
-0.006408618829925188,
0.018406616896432953,
-0.42939986746024006
],
[
-0.7484498229523471,
-1.4562511114720396,
-2.209666111676956
],
[
0.47779636786407775,
-0.08630450812151313,
0.27017676602789437
],
[
0.7978355851316847,
0.012297334197330213,
0.4269226109050467
],
[
-0.5278053415329771,
0.03144037011260201,
-0.1567199069839939
],
[
-0.22203266755626433,
2.159900734335747,
-0.16455936035612956
],
[
-0.007941691991706423,
0.3557742624754452,
-0.23851186660578952
],
[
-0.5094926556199617,
-0.47043668660235344,
0.27064536242206566
],
[
0.819003891038008,
-0.7509726613002697,
0.9877990981939276
],
[
-3.0544782091287375,
3.0243041752875515,
-2.941470596462406
],
[
3.349448942463673,
-2.9207445517708597,
2.282188101757622
],
[
0.5640035027618412,
-1.1590783729149625,
0.13665856298228055
],
[
0.8362006352890254,
-0.4299235233728929,
0.13858495495993522
],
[
-2.140974978616741,
1.3058653076584816,
0.1137380261322745
],
[
0.3870606841716144,
-0.06189863776536698,
0.3821206366340383
],
[
-0.12152212610295939,
-0.4026705420238489,
-0.12073723544219533
],
[
0.6141272513358529,
-0.3961441142192698,
0.7269226804985205
],
[
0.23724192754686393,
0.25369995069578494,
0.04693848440812746
],
[
-0.3312997568403298,
-0.8905534577488458,
-0.7036434050620007
],
[
0.03462253762275658,
0.2675735316399626,
0.10756856273184026
],
[
0.01537906448166884,
1.6673813494590775,
0.4406772100638329
],
[
0.5363598257745366,
-0.7964427567323346,
-0.16421060018487105
],
[
-1.0229766800631162,
0.2616082624802553,
0.019101633791435722
],
[
-0.4307854576309078,
-0.08580639009464408,
-0.6195350163398317
],
[
0.2410186583993737,
-1.744101259109693,
1.1920642572350362
],
[
1.0408202661713188,
1.0144273197255453,
-0.6195544534328689
],
[
0.46956601748942484,
0.06240071777004117,
0.24973374424124892
],
[
-0.2275456481054449,
-0.04688052415589556,
-0.11874132109438704
],
[
-0.15544288208014756,
0.32502296629113825,
0.16454940098884466
],
[
0.08395590972058162,
-0.13486273123477083,
-0.2518478022637592
],
[
-0.6050388524891094,
-0.11391311507450967,
-1.477978614082302
],
[
0.27013970956240646,
-0.03762635626663023,
0.4520434631501218
],
[
0.09114559873267303,
0.3127699104611469,
-0.5895865648887876
],
[
0.18330910194577538,
-0.4927629131758944,
0.1350288730732812
],
[
0.6646478861384457,
-0.2961879204009147,
0.414006971431055
],
[
-0.35155690037018145,
0.056117102605234725,
0.034721195223926526
],
[
0.9813528432959921,
1.33935142160898,
1.2259939031720386
],
[
-0.44868814959069414,
-0.3481837551894921,
0.054357813028017114
],
[
0.3591420334073948,
-0.17733136997126883,
-0.09706725348286055
],
[
-0.5122889792819838,
-0.6208627551038116,
-0.9062368434872567
],
[
0.4456108874159407,
-0.08713161452655539,
1.2432990222101752
],
[
-0.1544855882409489,
-0.33293637748934957,
0.04909909839098685
],
[
1.0563063748033303,
0.24294438369807073,
0.2858660185411322
],
[
-1.08352536913123,
-0.46910883082941357,
-1.2801283188842112
],
[
0.036596508708874834,
-0.17105125691184372,
0.648791030535268
],
[
-0.30661369084229073,
-0.16985896010066145,
0.23454792413857067
],
[
0.9009138092970806,
1.282107378499516,
0.8598407173773966
],
[
0.2772432609320377,
0.20284774243334663,
0.004253226712043878
],
[
-0.1982330804864341,
0.8158554738099395,
0.13026832272247624
],
[
-0.1305669812897867,
0.1115090707534149,
-0.2087010013647619
],
[
0.13619681025169447,
0.7969012413754591,
-0.677312805343886
],
[
-0.6268387455496126,
-0.4724139557084579,
0.22855958788693045
],
[
-0.3735221243698915,
-1.2174662112611587,
-0.6305083125216812
],
[
-0.06972975356882477,
-0.27385196303573145,
-0.3604693449526142
],
[
-1.3245514780080974,
0.33480142411835084,
0.906938222404312
],
[
-0.21079933936956594,
0.03885063461980695,
-0.5552617470405237
],
[
-1.8606594977797801,
-0.0706804350412195,
5.114757664664179
],
[
0.2418302760834909,
-0.7008938632148318,
-4.082694449734261
],
[
1.076633867929471,
1.679269378151245,
-2.283317415094712
],
[
0.6813028299246092,
-0.6810805020162358,
0.48163867543576766
],
[
-0.001636043767636044,
0.7807813904474945,
-0.7023393864632183
],
[
1.3879644130788886,
0.5632177767115263,
-0.4896365834298618
],
[
-0.16730047211590818,
-0.3443445850906108,
0.3081423095001798
],
[
-0.4290106657270722,
1.076975738177788,
0.14533029020166452
],
[
0.1973954296693074,
-0.1350868333255131,
0.03091663528692962
],
[
0.5508395920440404,
-0.5357994072793647,
-0.355765105844048
],
[
-0.6690270879620893,
-0.905313457756183,
0.397624231302709
],
[
-0.2741956972639913,
-0.7882581976780834,
-0.3387061736575509
],
[
0.2920924816318717,
0.391622273031225,
-0.5877775029653928
],
[
-0.6065265207321704,
2.2326154681059007,
-0.36546306150684615
],
[
0.5017213041836293,
-0.17902573862370952,
-0.26947386327322176
],
[
-0.4271559267710968,
-1.7488342497687324,
-0.4691417647699189
],
[
1.9392738477985803,
1.9900849342144586,
0.43580037457599136
],
[
-0.49238007346477897,
-0.6217823121928716,
0.6232336314664813
],
[
0.008725981280839339,
0.3134611993962643,
0.03283110595636699
],
[
0.3450698528834568,
-0.14635626013691147,
-0.21205723739017573
],
[
-1.0284986893501795,
-0.9196714176984261,
1.081421673204518
],
[
0.1524675401517484,
-0.0544946944631355,
0.04102456041270946
]
] |
[] | null | null | null | null | null | null | 5.443142
| 1.171463
| null |
CO_2859757002259422213178850
|
2859757002259422213178850371861629973839880856655211009965491180118714910040019210329543830520264908916761937860923874834306157822221494960908491423641354
|
2322904455487815340306955369572920268792735720955250757877174281659352981588029437572869432004898560847343361357942608417114702237995622809624001765208294
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5099931848,
-18.1554407551,
-12.6657064055
],
[
15.341111102,
-17.99590076,
-12.0862977273
],
[
14.859450411,
-20.183690442,
-10.3404615689
],
[
13.6814699465,
-17.9753597201,
-12.1400785527
],
[
14.7318028173,
-17.2578007649,
-13.8018809365
],
[
15.1183491265,
-17.8149216926,
-14.6599594651
],
[
13.3185452482,
-16.7293872931,
-14.2279974381
],
[
12.8851027718,
-16.216880629,
-13.3369939555
],
[
13.4242585483,
-15.8756290541,
-14.9014346785
],
[
12.4638283782,
-17.8040066626,
-14.8626800657
],
[
11.2392708338,
-17.5124053952,
-15.401800379
],
[
10.6541042194,
-16.6104482296,
-15.2338061089
],
[
10.5611276199,
-18.446608654,
-16.1303127312
],
[
9.6347720329,
-18.1406755135,
-16.5351604377
],
[
11.0225005534,
-19.7623408806,
-16.3120229712
],
[
10.3937251815,
-20.6862205854,
-17.0488241787
],
[
9.4968247337,
-20.4117199812,
-17.2504445638
],
[
12.9517683708,
-19.1381227011,
-15.0681471998
],
[
13.8888084027,
-19.4376275022,
-14.6161766235
],
[
12.2823780336,
-20.0786196952,
-15.7720085834
],
[
12.7450269443,
-21.0576718126,
-15.8677311451
],
[
15.9327290575,
-16.3079805423,
-13.4997419535
],
[
16.3688836386,
-16.2072890783,
-12.3781774626
],
[
16.4360513976,
-15.7017740562,
-14.6111293766
],
[
15.8183496488,
-15.4818305987,
-15.3652320156
],
[
17.858782435,
-15.2378434973,
-14.7616913509
],
[
18.3960371027,
-15.9233231019,
-14.0691734853
],
[
18.2567540426,
-15.4124396419,
-16.2306575562
],
[
17.6959100612,
-16.224886607,
-16.7187197826
],
[
17.9587865665,
-14.4922308385,
-16.7768650938
],
[
19.7556801854,
-15.6935600902,
-16.3639155231
],
[
20.1951206868,
-17.0228918171,
-16.3437867447
],
[
19.4220784937,
-17.814870275,
-16.2998372004
],
[
21.5667517254,
-17.4115987072,
-16.4962695725
],
[
21.9322212,
-18.4438477515,
-16.5397059922
],
[
22.4176118572,
-16.3446812236,
-16.4927630866
],
[
23.7988385276,
-16.6674056697,
-16.5559400266
],
[
24.0835780716,
-16.3784243509,
-15.6714342033
],
[
20.7247651512,
-14.6597674222,
-16.3367772874
],
[
20.4800335594,
-13.6320127123,
-16.2195712186
],
[
22.0990458947,
-15.0176180556,
-16.3671948464
],
[
22.8570816284,
-14.2553322985,
-16.377435355
],
[
17.8926923214,
-13.8233559994,
-14.2867297329
],
[
16.9260482314,
-13.0848095421,
-14.4983806537
],
[
18.9830855524,
-13.4359772743,
-13.6593442808
],
[
19.6440446219,
-14.1245063842,
-13.3611300635
],
[
19.163491847,
-12.1236211527,
-13.1134030588
],
[
18.3059654758,
-11.4456647732,
-13.2931357905
],
[
19.4583671337,
-12.2403197228,
-11.6114491417
],
[
18.5450365243,
-12.4782623672,
-11.0583470317
],
[
20.0924452556,
-13.123653981,
-11.4644882319
],
[
20.0445898763,
-10.9782937935,
-11.0468192581
],
[
20.2761516671,
-11.0391717154,
-9.796607347
],
[
20.2240588419,
-9.9423250764,
-11.781485151
],
[
20.4396776466,
-11.6626123764,
-13.7846596179
],
[
21.4937335617,
-12.2251751106,
-13.4481607197
],
[
20.3561712093,
-10.7828638483,
-14.828521078
],
[
19.1153919729,
-10.135895819,
-15.3286721862
],
[
18.3427181239,
-10.9147636526,
-15.5243755937
],
[
18.6237529685,
-9.4952026168,
-14.5953558645
],
[
21.526503558,
-10.4012080112,
-15.5968770705
],
[
22.2340401654,
-11.2355484685,
-15.6923033327
],
[
20.85138379,
-10.2297092337,
-16.9854389919
],
[
20.5021715455,
-11.2453226572,
-17.2803141272
],
[
21.5070040242,
-9.7920206026,
-17.7380369187
],
[
19.555512508,
-9.4272585661,
-16.6051267489
],
[
18.762215332,
-9.4029334982,
-17.3732343096
],
[
19.8981862248,
-8.3864048374,
-16.3813836224
],
[
22.3467051258,
-9.1840041729,
-15.0783752081
],
[
23.0612590561,
-8.5284671763,
-15.8759992101
],
[
22.1196379543,
-8.8704641718,
-13.7911494607
],
[
21.4487970907,
-9.4476254123,
-13.2692668099
],
[
22.9915304585,
-8.0777040927,
-12.9210012215
],
[
23.7039020263,
-7.4775384502,
-13.4874429714
],
[
22.1316867923,
-7.2948764599,
-11.86338251
],
[
21.384669875,
-6.6832873741,
-12.3935627222
],
[
21.5806083365,
-8.080396479,
-11.2952034925
],
[
22.9091992393,
-6.4349326347,
-10.9249564824
],
[
23.3916495796,
-7.1386399637,
-10.2409966865
],
[
23.7593465557,
-5.9657020693,
-11.4827892092
],
[
22.0329163109,
-5.4611175082,
-10.074178723
],
[
20.9645870961,
-5.0440629151,
-10.598394265
],
[
22.4798411141,
-5.2556311077,
-8.9234432644
],
[
24.0002161571,
-9.1091235841,
-12.3819496352
],
[
25.2194513397,
-9.0216769094,
-12.497847058
],
[
23.3834504349,
-10.1550793831,
-11.7671141979
],
[
22.3440411471,
-10.0920211285,
-11.6562844191
],
[
24.1424629411,
-10.957825007,
-10.8426845941
],
[
25.0807786932,
-10.4316648639,
-10.6187389738
],
[
23.4937126937,
-11.1759566669,
-9.4121575902
],
[
24.2860545264,
-11.4902100827,
-8.7519431119
],
[
22.6112126464,
-12.3415125142,
-9.544969642
],
[
21.7110215535,
-11.9646307732,
-9.5237707612
],
[
22.7574650932,
-10.0032565086,
-8.8964011969
],
[
22.3034557366,
-10.2691334637,
-7.9292937709
],
[
23.4998492172,
-9.1740275,
-8.7761518604
],
[
21.9675587047,
-9.5903558768,
-9.598170722
],
[
24.5485710324,
-12.3591152887,
-11.2793277222
],
[
25.3836058705,
-12.9436153937,
-10.6934964125
],
[
23.8951176847,
-12.7721232824,
-12.410713407
],
[
23.068306965,
-12.2476157728,
-12.7493304272
],
[
24.1736482572,
-14.1173433606,
-12.9677740106
],
[
25.0986429918,
-14.5004410978,
-12.5665943874
],
[
24.2663903357,
-13.9957189726,
-14.0494189897
],
[
23.0217560696,
-15.1352031733,
-12.6408329952
],
[
22.740662031,
-16.0759029564,
-13.3840734325
],
[
22.5102592794,
-15.060696024,
-11.3436754367
],
[
22.5723723398,
-14.1883508466,
-10.8201915812
],
[
21.7434685142,
-16.2154357299,
-10.799245114
],
[
22.3158774719,
-17.0860782967,
-11.0454853706
],
[
21.7187961062,
-16.159261531,
-9.2297832117
],
[
21.5814997572,
-15.127884383,
-8.8456051307
],
[
22.9325055176,
-16.6100646684,
-8.7391254078
],
[
23.6435668273,
-16.1164622248,
-9.1107287364
],
[
20.6984572495,
-17.102441391,
-8.5659725315
],
[
19.6782113534,
-16.9315144055,
-8.8862455563
],
[
21.0099696974,
-18.1487816988,
-8.7553766541
],
[
20.7419023521,
-16.9282730776,
-7.4804638324
],
[
20.4026827755,
-16.4842421273,
-11.5037732424
],
[
19.8681513485,
-15.7517454116,
-12.3313516775
],
[
19.9253960017,
-17.7596934962,
-11.2804169085
],
[
20.403587323,
-18.2705977788,
-10.563306199
],
[
19.0672407869,
-18.5946733313,
-12.1594265158
],
[
18.4492584584,
-17.9270046699,
-12.7542997845
],
[
19.8991517809,
-19.5708386092,
-13.0492150358
],
[
20.6130207308,
-18.9527999243,
-13.6374384451
],
[
20.4841206165,
-20.1074379389,
-12.2990893501
],
[
19.1003182834,
-20.544772582,
-13.7980448496
],
[
18.3222839046,
-20.304946212,
-14.9128339637
],
[
18.1679525782,
-19.3588348139,
-15.4295305004
],
[
17.6887254294,
-21.4748592985,
-15.2705230986
],
[
17.0387924757,
-21.4856345078,
-15.9987989761
],
[
18.1085620275,
-22.5165057537,
-14.4763743767
],
[
18.9721177602,
-21.9664601459,
-13.5092412248
],
[
19.4189910047,
-22.8413517914,
-12.4931490974
],
[
19.9977914761,
-22.4240116712,
-11.6773297077
],
[
19.0905670422,
-24.1719097185,
-12.4106367654
],
[
19.4412465183,
-24.7838684295,
-11.5792104214
],
[
17.7810255071,
-23.8874769775,
-14.4409632007
],
[
17.3216723257,
-24.2794494319,
-15.3369720206
],
[
18.2322356357,
-24.6529203084,
-13.3852837973
],
[
17.9292570605,
-25.6876005041,
-13.2988459466
],
[
18.3240899731,
-19.3896723384,
-11.0645275798
],
[
18.9076527205,
-20.163045694,
-10.3215378458
],
[
15.7621684351,
-19.846882844,
-8.7157523747
],
[
15.7582867786,
-19.8368020989,
-7.44767767
],
[
14.8179548172,
-20.5769912674,
-9.3727712767
],
[
16.9798276714,
-18.9704184404,
-10.8128226726
],
[
16.8349811133,
-18.0899330929,
-11.2601452248
],
[
16.5809383866,
-18.795904908,
-9.3840002357
],
[
17.5293906628,
-18.7721523722,
-8.8397713287
],
[
15.9545289624,
-17.3752523936,
-9.1515037327
],
[
15.6512099738,
-16.9144200181,
-10.1051849947
],
[
15.0274204121,
-17.3799668211,
-8.5315970248
],
[
16.9594617881,
-16.4853614284,
-8.4030798633
],
[
17.5803850521,
-15.3439419221,
-8.8731111072
],
[
17.2524751438,
-14.9932529161,
-9.8326003714
],
[
18.5701074387,
-14.7103132121,
-8.130996564
],
[
18.8896713826,
-13.7201474935,
-8.4573183173
],
[
18.8145711178,
-15.0842829896,
-6.8327295368
],
[
19.6938053383,
-14.5917023782,
-5.9729518624
],
[
20.2131051948,
-13.876559914,
-6.4269387621
],
[
17.2222059393,
-16.8875113479,
-7.0848334566
],
[
16.6260594603,
-17.674141004,
-6.6185456587
],
[
18.1659049725,
-16.2021625571,
-6.3522673435
],
[
18.3350448339,
-16.473233429,
-5.3150950064
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_110841",
"chig_aimd_train_dir13_file1322_ix188_262388"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886984108053593258679241
|
4886984108053593258679241997973698945067423848171748032687747946258676984376523888478713969298852841795088506486902067803907271726432751157622146270351346
| 2025-04-16T17:43:54
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.310581
|
[
[
-0.10117375912259964,
2.1703061833140396,
-0.36830548942020924
],
[
3.738507872998878,
1.6109428558946477,
-6.043743773816665
],
[
0.05267826369640531,
-0.8444134751367717,
-0.6127859993975733
],
[
0.13715985113562146,
0.02128664822414316,
-0.17872401333319413
],
[
-1.2030538339891441,
-0.9235622622193675,
0.3130663132045559
],
[
-0.5942371757977769,
-0.06382996860958505,
0.17529351199304258
],
[
1.3105386564016328,
0.6555275628936184,
0.9718386461230165
],
[
-0.4107194332707983,
-0.08268409035488172,
-0.1884262874429543
],
[
-0.29096369347453166,
0.0010045137573667217,
0.04230411597545607
],
[
0.17391266476695885,
-2.152984027227113,
0.156348596737137
],
[
-0.6502612426741944,
0.9192112894875857,
-0.11954798630624779
],
[
0.2863408136890398,
0.31651963401302746,
-0.04402998724949716
],
[
-1.2857526130502017,
-0.6241551994769685,
-1.6227453537582635
],
[
0.5587109915833688,
-0.2774138218996385,
0.4855834012221761
],
[
0.24935631415367512,
-1.435778260564034,
1.569243006841803
],
[
-0.08192934174641686,
1.0369157860248406,
-0.7765830708701705
],
[
0.09468921780452787,
0.5115320455992212,
-0.15158909674583254
],
[
-0.29673391958263223,
-0.5174733279221481,
-0.8570427447053814
],
[
0.5489573015597154,
0.5765495599119886,
0.3640649214449439
],
[
-0.2899357425503822,
0.3818233549628607,
0.024800544299043586
],
[
0.3232782674591069,
0.11619691228076279,
0.17074430159293447
],
[
1.7409174834066243,
0.8677551544448611,
-0.9936148271817381
],
[
-0.0032760903301562727,
-0.2910860249815428,
0.5198584603299559
],
[
0.8704403223161121,
0.29588135964710277,
0.737438180485312
],
[
-0.5093605906001697,
-0.036805225481958935,
0.059343385214412
],
[
-0.050686950793973735,
0.05197689294276585,
1.3408271549381303
],
[
-0.4038123508294016,
0.2246936445053398,
-0.4579519149358103
],
[
-0.9061708830875336,
0.268734842845879,
0.17937952745910532
],
[
-0.18844474764723324,
-0.28870542326950804,
-0.3877189031092964
],
[
-0.4093765105534168,
0.11316162911122915,
-0.26084618312439545
],
[
2.172907499299257,
-0.0832830728263273,
-0.5457651991725235
],
[
-0.9342901035358616,
-0.612571247139069,
0.8336305770229346
],
[
-0.25727654180408555,
0.5398032742921585,
-0.5226158526619928
],
[
0.8475355218106441,
-0.5641573205636212,
1.0068106024325734
],
[
-0.3618144500231549,
0.004498510145667524,
-0.09328805455763835
],
[
0.1317138759033873,
0.03407886501454414,
-0.9036188197110208
],
[
-1.0765431478896044,
-1.0158210569851887,
0.3894353810128819
],
[
-0.1409644654953904,
0.6026050008157635,
-0.06382401475832292
],
[
0.15985238650326797,
-0.2997666993046516,
0.11513116474142542
],
[
-0.08056526217640135,
0.2671961505328837,
0.19289822839130766
],
[
1.6524207852099089,
1.0719287009126413,
-0.3455368057099122
],
[
-0.5576560578488375,
-0.44941827733708417,
0.265904254606575
],
[
0.8092666013167116,
-1.3595860341112032,
-0.3580437165601249
],
[
-1.1229734351734793,
0.8411321139611425,
-0.39473475490290977
],
[
0.6009780701413071,
-0.672345160018604,
0.8983529131046641
],
[
-0.5432326409175128,
0.1544726301789241,
-0.543079253055632
],
[
-1.7776689990548482,
-0.6456879719665635,
0.5380404880518368
],
[
0.027227982248703507,
0.3270318659123574,
0.5754330059938051
],
[
0.1747546068196616,
0.8506291679609228,
-0.025436068940781285
],
[
-0.6872245663089549,
-0.06339389254285153,
0.10667038562877956
],
[
0.3705918036796696,
0.2357272873779756,
-0.11292645470751354
],
[
-1.6012941990999099,
-1.5726769259320392,
-0.4955076059540738
],
[
0.46690450991832194,
0.16758665970500364,
0.4287981420810832
],
[
1.185038171239139,
0.8386246255560761,
-0.4289579926471448
],
[
1.5113515232246615,
0.6604569190776256,
-0.33429417939260925
],
[
0.6853007839032199,
0.21679197502019804,
-0.16387636000919514
],
[
-0.3354324860927806,
-0.7516507935302444,
0.3599291880554761
],
[
-0.08222359206919135,
1.4445444439465858,
0.004027949089425347
],
[
0.17913524812562598,
-0.28374349233529117,
-0.18909904270305056
],
[
0.1638765532100359,
-0.29452765033630113,
-0.4265360241860757
],
[
0.9255375285674606,
2.0913524011871103,
-0.10780020781878849
],
[
-0.5189498748717408,
0.2467527749982199,
-0.23297760947387655
],
[
-0.7858039837245755,
-0.8450776642525475,
1.268626172136117
],
[
0.9986804498235395,
-0.2767142362129222,
-1.0752264052467169
],
[
-0.09541632236593058,
0.12831673300136304,
-0.30805078400328684
],
[
-0.4289467434601623,
-0.977654171025432,
1.1707530425715902
],
[
0.49010383830270204,
0.21086815152254434,
-0.18881549733953804
],
[
-0.45464952752220006,
0.6386137898458683,
-0.2570557214064978
],
[
0.5605986644798493,
-1.5268221132032234,
0.1348103193841493
],
[
-0.7105047614903222,
0.12256541336427224,
0.007494505516059177
],
[
-2.343075452851641,
0.018552810067848865,
0.978190556424467
],
[
1.508077002991479,
0.7120116790678568,
-0.9223311646928531
],
[
1.0007933894580843,
-0.4535415125369511,
-0.5822299095331893
],
[
-0.19410743435776545,
-0.4367260651114613,
0.2425646352004077
],
[
1.2836082224956902,
0.87585990794618,
0.3291446232306157
],
[
-0.8048895110966234,
0.8112461262467174,
-0.4340994833543207
],
[
-0.5155847488865128,
-1.0761547107963838,
0.7625163054120515
],
[
-0.4148203333650164,
-1.0219196211193364,
-1.6765699596771328
],
[
-0.10069650950767267,
0.1937272477567874,
0.40911045394770207
],
[
0.017781770002571216,
-0.07628368120012008,
0.03622821076245083
],
[
-1.469363198105157,
1.2632651998315454,
-0.90267325125806
],
[
-0.2060017516012432,
-0.07799713047644104,
-0.8623416097424907
],
[
1.6913716339221665,
-0.9489059920428139,
2.275476097742634
],
[
-1.3055250619299101,
0.1633225429962728,
0.44005067878517623
],
[
2.3092591178471826,
0.9568387069982709,
0.3718514949306185
],
[
-0.9886697509800246,
-0.31005670397773627,
-0.9397272595578852
],
[
0.6868678087113438,
-0.32042483526123555,
0.7890950212690749
],
[
0.3999065291615922,
-0.17286621010031278,
-0.9787005957595533
],
[
-0.5156049234081114,
-0.32626141089187927,
-0.01811573534324827
],
[
-0.05738212456670573,
1.3146235942968092,
1.8570869856582446
],
[
0.08290827407978207,
-0.6465603526756731,
0.3525945684802803
],
[
-0.026526834628429443,
-0.9076347821849022,
0.49398509081006997
],
[
0.16122404716542985,
0.5562658771173474,
0.13212284126622473
],
[
0.35253895929180085,
-0.8417138743463732,
1.0952430354989149
],
[
-0.4270749919456445,
0.46588870343575506,
-0.6138709663388596
],
[
0.22528307305915224,
-0.17441068483283823,
-1.1275457670882922
],
[
-0.44681449327915473,
-0.3410877685851756,
-0.4771088014465685
],
[
-0.9169898825472093,
-0.23332901459185662,
-2.0499701906433283
],
[
0.6678455641386342,
-0.36115819846868247,
0.6427120994161368
],
[
0.9826955238320382,
0.9484633335418011,
1.8684919034029357
],
[
-0.938905478421088,
0.3795950662629587,
-0.6072464033917223
],
[
0.22933587974971084,
0.6463389254641769,
-0.27946473862201776
],
[
0.19067752350469067,
-0.5937689902955346,
0.04849701382153449
],
[
0.09481705417493175,
-0.04028237530117205,
1.034458352964366
],
[
0.8527849192690997,
-0.3710372295786411,
0.05262193612733487
],
[
0.2052257318523231,
-0.9454012879741124,
-1.1156714910306216
],
[
0.08383351290624401,
1.7677412187468269,
-0.6162169823792574
],
[
-0.4795428381573392,
-0.16604370881009559,
0.3233320426001683
],
[
-0.5914491488873538,
-0.28121579947610165,
0.18720103492215792
],
[
0.36741429203766385,
-0.34224354771631316,
0.642756081179368
],
[
0.00654472746168047,
0.19449806740983827,
-0.3727817896326037
],
[
0.0895489924268021,
0.1810724375812551,
-0.1515053156094021
],
[
-0.5015480601733665,
-1.6739732070413522,
-0.2761311207006674
],
[
0.2641796268928753,
0.6874103112299572,
-0.24366547182202347
],
[
1.3055770656097414,
-1.0816638137230559,
1.2626675969773713
],
[
-0.9645578697173471,
0.7352901708164591,
0.01029826877102029
],
[
0.21569574256509755,
-0.4850208711234487,
-0.08163685200031814
],
[
-0.07812893154578868,
0.6108032852931253,
-0.1175052901435864
],
[
0.6440030075691329,
0.02646065925875678,
0.16280311573300807
],
[
-0.9494449380332739,
0.3132739714547237,
-0.7524710970887806
],
[
1.1730850093733836,
0.5729433083929214,
-0.010695103297968047
],
[
-0.016841665595924166,
0.25228129596995896,
0.18242766256625828
],
[
-0.9267130305111886,
-1.1167492469546114,
0.4973776921317668
],
[
0.49856896307369597,
-0.48121130701256193,
0.27225749010252487
],
[
-0.028647034260765435,
1.2452868384495026,
-0.4134321064110429
],
[
-0.23368887700861304,
0.19225724242439485,
0.1466517839525519
],
[
-0.24964572901315307,
-0.07590498306195757,
0.13608575514305182
],
[
-0.03854908620330073,
-0.06398632523368104,
0.3349660992631545
],
[
0.29595483038936854,
-0.5265223410087598,
-1.4704756866422684
],
[
-0.4898869309024246,
-0.29629582715219427,
-0.12372745111419543
],
[
0.7758260909280517,
0.9138867069695447,
-0.3969113855075831
],
[
-1.2597475730756211,
-0.4760565262644518,
0.15859348710365245
],
[
1.2907018661996699,
-0.08219903379330436,
1.3675218702126373
],
[
-0.3591323135003069,
0.05828583374454518,
-1.0237143780170983
],
[
1.3550550281283453,
-0.10813854330806108,
0.9357523590655143
],
[
-0.6290014983474135,
-0.08758898622399156,
-0.04553263808170315
],
[
0.6030940220762847,
0.5590898747589562,
0.6825357070757697
],
[
-1.076516551480904,
-0.23770685312506043,
-0.8433909066247778
],
[
0.3551737588875209,
-0.35333580663558406,
0.8402061186581491
],
[
0.13363662699759188,
0.30677683398606126,
-0.2908941629409622
],
[
-0.4920774774099108,
-0.028361083410728374,
0.3971955404061426
],
[
-0.20586414906439518,
-0.11868108052800631,
-0.784054618139841
],
[
2.6703647901774223,
-0.7109049647868597,
1.815856364303727
],
[
-0.32741771248162854,
0.5489237771321335,
-1.583578381333646
],
[
1.5220657370790345,
0.6201116065617177,
-0.10593681836319607
],
[
-3.8986105960901543,
-1.6625454208478463,
6.05230005945198
],
[
-0.4671616275837276,
-0.2617885161435579,
0.15354157355813017
],
[
-3.9515423882701493,
1.5374262461165733,
1.106973319786299
],
[
0.6011518012353796,
-1.0106191189050984,
-0.4622368755662357
],
[
-0.2750771611337558,
-2.408787662965056,
-1.3335992720246153
],
[
-0.007269856476457808,
0.17683788604343975,
-0.05405836260937336
],
[
0.7280977062429931,
0.30156875157500646,
-0.004264503110412376
],
[
-0.41592071011420834,
0.3970014116571061,
0.21187821640266002
],
[
-0.6240327047016413,
0.37986828762661357,
0.07364032362349542
],
[
0.18044715530521696,
-0.27223705163048195,
1.7840116438793576
],
[
0.14555475148270233,
0.8879196187150524,
0.3797278496633418
],
[
-0.10757491386933835,
-0.14611702035212382,
-0.32461924728352637
],
[
0.08531604908190078,
-0.3611755811020748,
-0.5112381571878808
],
[
-0.3234540720607945,
0.05720737848793444,
-0.13421780778030032
],
[
-0.45683940735072864,
-0.41624177453677125,
-0.7371852316042452
],
[
0.8679462708934647,
0.7533706456456969,
0.6547354802635281
],
[
-0.3166064845938015,
-0.3718515656802221,
0.3232066715813382
],
[
0.1757978505427568,
0.7546453630240084,
-0.15525505820925295
],
[
-0.14675212321737816,
-0.05057115274074704,
-0.41792855937592693
],
[
-0.793142992496337,
0.46721599865414287,
0.8844332714473631
],
[
0.1869493105534623,
-0.24888227820343764,
-0.3882841706734578
]
] |
[] | null | null | null | null | null | null | 7.388745
| 1.204201
| null |
CO_1311153178322483187796261
|
13111531783224831877962615723146598382978993337206203760942476093583639243045157372220703859627692403728089321178519667936213060878952082537786457452935853
|
13032964159449126298769586005181086992050640721652787654906372748824247570555240213370260582573630777984631255892850671757272909161100093130472939220389897
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5845993507,
-18.0780254416,
-12.0339485699
],
[
15.2772052783,
-20.2328870046,
-10.5665726002
],
[
14.6830917873,
-18.9095633962,
-12.5735584967
],
[
13.6824646614,
-18.1345799771,
-11.5542309436
],
[
14.543921031,
-16.87521085,
-12.9931047305
],
[
14.1327977114,
-17.1503736256,
-13.9738785697
],
[
13.7493838474,
-15.7320341233,
-12.295341482
],
[
12.7745928748,
-16.1035987061,
-11.9925971531
],
[
14.3258106792,
-15.6042263607,
-11.3614880612
],
[
13.6961700963,
-14.3496458126,
-12.968933647
],
[
12.947707998,
-14.2763169624,
-14.1254771284
],
[
12.3109313515,
-15.1188791218,
-14.4270037426
],
[
12.8996370134,
-13.0479641294,
-14.7776598504
],
[
12.2235088415,
-12.8742609134,
-15.64213194
],
[
13.7043238341,
-11.9909877984,
-14.4199330219
],
[
13.6461166877,
-10.9001837246,
-15.1813744102
],
[
14.4361471263,
-10.3936742484,
-14.9581624051
],
[
14.4365537352,
-13.2690672948,
-12.4921740475
],
[
14.9544328833,
-13.4672902208,
-11.5728285011
],
[
14.4827767791,
-12.1069078054,
-13.250978611
],
[
15.0445332229,
-11.2420098259,
-12.9296477284
],
[
15.9286101819,
-16.4399492406,
-13.3215603593
],
[
16.8403380431,
-16.4358263433,
-12.5007549789
],
[
16.1859916462,
-16.0763405871,
-14.6424291652
],
[
15.4538971218,
-15.6631329988,
-15.2025554036
],
[
17.5208325975,
-15.4720777621,
-14.9403335384
],
[
18.245228958,
-15.9916159015,
-14.2752908909
],
[
17.8778975359,
-15.6922668347,
-16.4045466783
],
[
17.7359389341,
-16.7563578097,
-16.5732474691
],
[
17.213843745,
-15.106248201,
-17.0305415567
],
[
19.2884387775,
-15.3568342134,
-16.6483473805
],
[
19.8366672441,
-14.3054162976,
-17.4258376418
],
[
19.1214546113,
-13.6177670175,
-17.8273206633
],
[
21.2031307634,
-14.1372586644,
-17.6194719809
],
[
21.6603144789,
-13.3348433669,
-18.1972156751
],
[
22.0588768351,
-15.0209232319,
-16.9246337507
],
[
23.4564082411,
-15.0324567246,
-17.0926434012
],
[
23.8273438087,
-14.1521385335,
-17.1655716396
],
[
20.1817841816,
-16.2549625961,
-16.0559520811
],
[
19.8166695604,
-17.1391793482,
-15.5332843558
],
[
21.5390139372,
-16.0785625271,
-16.1649602598
],
[
22.3500538591,
-16.6147518155,
-15.6764542601
],
[
17.5753791752,
-13.9391965998,
-14.612207277
],
[
16.7564908312,
-13.1782428125,
-15.0990333435
],
[
18.6782971881,
-13.5800358533,
-13.9456165915
],
[
19.3047927994,
-14.2852566176,
-13.5109771575
],
[
18.9673053176,
-12.2183039688,
-13.4717138991
],
[
18.0856935721,
-11.6531614231,
-13.7788589368
],
[
19.1942993217,
-12.3059772611,
-11.9386250818
],
[
18.3220502961,
-12.7483347192,
-11.4819687946
],
[
19.974112807,
-13.0526119101,
-11.7451155493
],
[
19.4331518972,
-10.8765216754,
-11.2391780313
],
[
19.0200851775,
-10.794441524,
-10.081050249
],
[
19.8693445695,
-10.0209965174,
-12.0447774505
],
[
20.1678916654,
-11.8268809406,
-14.2290212055
],
[
21.1940478116,
-12.4536017615,
-13.96317126
],
[
20.1283561486,
-10.8613989164,
-15.1958376962
],
[
18.8934591667,
-10.285943713,
-15.736198815
],
[
18.0314120241,
-10.94888922,
-15.6378269899
],
[
18.6425197345,
-9.3652714059,
-15.1564223118
],
[
21.3225532188,
-10.4407620596,
-15.9016800036
],
[
22.0509868696,
-11.2627261035,
-16.0328305913
],
[
20.7801280653,
-9.6590547892,
-17.1758212361
],
[
21.2135566306,
-9.9497752781,
-18.0926670842
],
[
20.9532256131,
-8.6007834973,
-16.9854884215
],
[
19.2831758425,
-9.9748984375,
-17.2179904581
],
[
19.0240801266,
-10.896210391,
-17.7647288011
],
[
18.6964246212,
-9.1810311103,
-17.6330010883
],
[
22.1664983345,
-9.2552230391,
-15.2081839235
],
[
23.2926179576,
-9.0234671807,
-15.6529992183
],
[
21.5890002141,
-8.6192482338,
-14.1707497514
],
[
20.7137101804,
-9.0412355071,
-13.7075949525
],
[
22.343543019,
-7.6627908913,
-13.3086053548
],
[
22.7660907384,
-6.855497775,
-13.9428298699
],
[
21.4507435318,
-7.0645977524,
-12.2082081364
],
[
20.7147048979,
-6.5007962253,
-12.7284053294
],
[
20.9241378378,
-7.8447228375,
-11.7196796616
],
[
22.0854089516,
-6.0620786333,
-11.1415665069
],
[
22.6875058203,
-6.6391547834,
-10.4373699086
],
[
22.7604113895,
-5.3789193464,
-11.6805216974
],
[
20.9411851358,
-5.1829328493,
-10.5486377438
],
[
20.9898445446,
-4.9609001679,
-9.3129319217
],
[
20.1200571148,
-4.7288285852,
-11.4603760154
],
[
23.5741431085,
-8.5001523373,
-12.8560181222
],
[
24.6753514492,
-8.0410066482,
-12.804723985
],
[
23.265724724,
-9.782153991,
-12.4625775221
],
[
22.2844699984,
-10.0038336179,
-12.7010314643
],
[
24.087716703,
-10.6427657271,
-11.6392645482
],
[
25.0429496062,
-10.1037639828,
-11.4593453812
],
[
23.3418053018,
-10.940821775,
-10.3738987219
],
[
24.0081166715,
-11.5602294206,
-9.7952865351
],
[
22.1996127306,
-11.7466481269,
-10.6631409259
],
[
21.5601461126,
-11.3224265152,
-11.2640150068
],
[
23.0368962527,
-9.6786238709,
-9.4859222851
],
[
22.1708476651,
-9.128680022,
-9.8034228091
],
[
22.798903054,
-9.9606461512,
-8.4160837004
],
[
23.9187475064,
-9.0063842164,
-9.3897542644
],
[
24.4465212544,
-12.0980712092,
-12.1605010394
],
[
25.2365292679,
-12.7889774733,
-11.5577454166
],
[
23.7575486487,
-12.5764669697,
-13.2971170733
],
[
23.038559555,
-11.9653896659,
-13.5953300226
],
[
23.7085020471,
-13.9639790575,
-13.7336762321
],
[
24.7463556251,
-14.2419216412,
-13.8882062262
],
[
23.2190966383,
-13.9972591283,
-14.7412689075
],
[
23.1044934062,
-15.0107026584,
-12.7745602441
],
[
23.5163116185,
-16.1664249477,
-12.8075739393
],
[
22.1931916312,
-14.6729299399,
-11.8498692573
],
[
22.1239497595,
-13.6662688409,
-11.6847933407
],
[
21.6933531445,
-15.6945494023,
-10.9968690844
],
[
22.5053282173,
-16.4004192577,
-10.8892127326
],
[
21.1126177951,
-15.1485707739,
-9.6725748898
],
[
20.1438225565,
-14.7057505072,
-9.9203354702
],
[
21.926678404,
-14.1616180351,
-8.9938645657
],
[
21.7577189974,
-13.3343305428,
-9.4593514216
],
[
20.864695932,
-16.2861380091,
-8.7306684414
],
[
21.8390446845,
-16.8595168435,
-8.5787707481
],
[
20.5733525109,
-15.8294063836,
-7.7778444706
],
[
20.1272563201,
-17.0548198929,
-9.0139544231
],
[
20.5597573713,
-16.4723713795,
-11.7754465711
],
[
19.9695863147,
-15.9055644217,
-12.6719546287
],
[
20.3051860657,
-17.7838011599,
-11.4567472047
],
[
20.8540103659,
-18.2433547398,
-10.7381785218
],
[
19.1869075474,
-18.5559941693,
-11.8961513502
],
[
18.5435821172,
-17.9343473731,
-12.5581461503
],
[
19.6313894198,
-19.929031889,
-12.5446459838
],
[
20.3813495034,
-20.4219529896,
-11.9117017285
],
[
18.7765451328,
-20.5978509618,
-12.6404958624
],
[
20.2041202417,
-19.6424414893,
-13.8914440742
],
[
21.4661863326,
-19.1627967679,
-14.1002243407
],
[
22.2761147855,
-18.8175242518,
-13.4468804993
],
[
21.6831414308,
-19.1671462207,
-15.48613042
],
[
22.555200033,
-18.7520229314,
-15.8718429657
],
[
20.4918157885,
-19.4205722553,
-16.1865952283
],
[
19.5529091611,
-19.754864352,
-15.1720715595
],
[
18.224602174,
-19.9906694088,
-15.6230936992
],
[
17.5090009496,
-20.2253322507,
-14.8528984758
],
[
17.9208017243,
-19.8959038913,
-16.9632274408
],
[
16.8876619194,
-19.9487210569,
-17.1726376967
],
[
20.1974221497,
-19.3114160376,
-17.5552804397
],
[
20.9813718186,
-19.0911027656,
-18.2579735112
],
[
18.89320294,
-19.528515094,
-17.9193410944
],
[
18.5904341702,
-19.3191215307,
-18.9199307145
],
[
18.4409323668,
-18.9739777354,
-10.6093790619
],
[
19.0604435002,
-19.413266081,
-9.6133105032
],
[
15.1647611011,
-19.5562747199,
-8.9419098792
],
[
14.8460182673,
-20.5020382373,
-9.856821373
],
[
14.6130080317,
-19.4214710247,
-7.8837508493
],
[
17.1187265454,
-18.8966497956,
-10.6296635007
],
[
16.7398085569,
-18.1216800754,
-11.2126450253
],
[
16.4096603203,
-18.6233921052,
-9.2745209788
],
[
17.1344257449,
-18.8750373342,
-8.4967592449
],
[
15.9606034346,
-17.1932064571,
-9.3028618099
],
[
15.7563035553,
-16.9471918417,
-10.3438953802
],
[
15.0885306192,
-17.1386374341,
-8.669586364
],
[
17.0402723395,
-16.3417918316,
-8.7188682123
],
[
17.40216898,
-16.665401999,
-7.3809417856
],
[
16.9967015673,
-17.5306034637,
-6.860220679
],
[
18.1856763642,
-15.8131022873,
-6.6067692618
],
[
18.5269965609,
-16.0649574728,
-5.600875284
],
[
18.6557414893,
-14.6269869704,
-7.1822715855
],
[
19.3705730344,
-13.8112056396,
-6.3921190041
],
[
19.849705702,
-13.1567806145,
-6.9478263102
],
[
17.5832964347,
-15.2035991964,
-9.2687144324
],
[
17.3396483994,
-14.908534147,
-10.2770353653
],
[
18.3985501048,
-14.3401765556,
-8.5262249698
],
[
18.6509552351,
-13.3329965911,
-8.8728871459
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_96456",
"chig_aimd_val_157338"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886328896065397272623178
|
4886328896065397272623178307790667152806016331340813182810002214992943311123558964896808240411351401203605354867114231845842532764177023465880445825754403
| 2025-04-16T17:55:11
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.822442
|
[
[
-0.9787831741527215,
-0.8769418163276771,
1.1132677759672978
],
[
0.3644128108518497,
0.5993693438841009,
0.0655561582568426
],
[
0.3724929788658955,
0.060344206386695215,
-1.539120375308817
],
[
-0.00215205328081612,
-2.5370058499319317,
1.321864340032498
],
[
2.3814144807605264,
-0.7508739030169715,
-1.0375163766892004
],
[
-0.04051776739597584,
0.14088559873527598,
0.9014889518732302
],
[
-1.9316856725284093,
1.4246505696990208,
-0.3136373414191387
],
[
-0.26543063226940516,
-0.19514176635193767,
-0.010878954306503083
],
[
0.3829954799735831,
0.24332426825266393,
0.20577342086111272
],
[
1.8119440962585684,
0.7942322860480013,
0.9373349242961968
],
[
-1.9464036908093885,
-2.2805230560947614,
-0.42861296315691017
],
[
0.28546547238113074,
0.09126284171049762,
0.663851849693966
],
[
0.8147939004972181,
0.6708347702682127,
0.0033782962960637953
],
[
-0.7818081631186291,
-0.2581127613023073,
-0.7027100572425036
],
[
0.8034262705147965,
1.4974116607864056,
-1.0760467550646091
],
[
-0.06537950738104963,
-0.06241651670076692,
0.458197054149088
],
[
0.0853196464271332,
-0.046746339369132195,
0.1686491609259883
],
[
-0.24208748626760904,
-0.29778070894932634,
-0.5153279904114028
],
[
0.5794385764393641,
1.1063994615875699,
0.36127070938647743
],
[
-0.7749754684432072,
-2.2577957228066667,
1.322501135445963
],
[
-0.3527662968163414,
0.09788626994283776,
-0.6394010179646918
],
[
-0.23250080340454174,
-0.6503491789892706,
-0.8145836734922097
],
[
-0.04394731905875513,
0.4469852773801208,
-0.43132872751060714
],
[
0.2774902695675353,
-0.041658980272174566,
1.2173639127765388
],
[
-0.25944762128600984,
0.21802542088932633,
-0.09005986443030078
],
[
-0.22126727657472536,
0.13149078607620515,
0.23974075184662016
],
[
-0.7524502776573333,
-0.3839786872156927,
-0.5210896857499847
],
[
1.4184356115822925,
0.5802195268914317,
1.2505306330835757
],
[
-0.25636955637536873,
-0.37613538615357317,
-0.06258080816502765
],
[
-0.0921686026268433,
-0.05301894752829179,
-0.13800573339702052
],
[
0.9823226108345444,
0.1603241013222776,
-0.010332906144290707
],
[
-0.7846458045491906,
-0.7672069225007738,
1.2369558386002228
],
[
-0.6479877204873041,
0.03236216941987047,
-0.22924383723648337
],
[
1.1740410542099637,
0.8088586318906027,
-0.8994797529267647
],
[
-0.15570262836544313,
-0.505123309760336,
0.7330806389249436
],
[
1.2582015989957256,
-0.9195234666714731,
-0.2501272807482105
],
[
-0.893762006697751,
0.3726799510204075,
0.6286614621465143
],
[
0.14206047209598688,
0.1919648315913156,
-0.1784869178056252
],
[
0.7130018986841449,
1.0171970007195108,
-1.7339436269450625
],
[
-0.6975340080750767,
-0.3321222264251935,
0.3646018810042242
],
[
-0.7510053938765185,
-0.27990428414046936,
0.28513865275042366
],
[
-0.14583609544508547,
0.04755289029317165,
0.015735852011804538
],
[
-1.6016900839494854,
0.9228267901567624,
-2.295361046655583
],
[
0.2429156158207658,
-0.8465164363560612,
0.626422629034528
],
[
1.1924756634592,
0.7044475260092683,
0.6497264926794593
],
[
0.5401849194234274,
0.03240060006035268,
0.5548723248951289
],
[
0.9274389105602203,
0.8388470106083603,
0.13832148343589287
],
[
0.4169872277357702,
-0.6849804541880797,
0.47950243197023174
],
[
-0.06860459541038043,
-0.20196244992156848,
0.06398310340557578
],
[
-0.20975335545989807,
-0.29951767430544957,
0.033215798762870674
],
[
0.05228978034382844,
0.22243768182585105,
0.30350859686191156
],
[
-1.3987302687016587,
-0.04835462480188479,
-1.8562550056939655
],
[
0.3063356476210324,
-0.35554160784607547,
0.6017483428454988
],
[
-0.08624201173123097,
-0.034487552821244105,
0.5828559346800658
],
[
1.0896739069758117,
-1.2749918650045884,
-1.050159959446859
],
[
-2.102425791731312,
0.9918127313731656,
-0.3712752475721962
],
[
-1.09585553114466,
-0.250372667585101,
1.4656125548084287
],
[
-0.2500469799480526,
-1.1041656217649187,
0.28450133215720835
],
[
-0.235498341660521,
0.08745301092802779,
0.06769464666172559
],
[
-0.17232971041345635,
0.04930491443032075,
0.4910909231673201
],
[
-0.15577886922680623,
-1.1861567251941953,
0.5240839477550865
],
[
-0.24732415968195956,
0.1192646804029323,
0.2682433399069524
],
[
-0.9217946813328285,
0.86623224473576,
-1.2732233779788948
],
[
0.34655028834011253,
-0.5789375984958238,
0.37777189523591026
],
[
0.03480839411044161,
0.13628788948185663,
0.18903292175614994
],
[
1.7554201099615272,
1.2606659219791418,
-0.7107302867365535
],
[
-0.4144934729172303,
-0.2480954092749096,
0.11232633752127075
],
[
0.1073815361545562,
-0.12391707365770621,
-0.3070160928188191
],
[
0.17321840979076478,
1.359988161252733,
-0.7610518267121604
],
[
0.42427658389145306,
-0.22421656904328338,
0.46391856099165046
],
[
-1.6871583045443117,
-0.17963137700017665,
1.4542390281186555
],
[
1.9946461747683282,
-0.35886920660883725,
-1.0438725074766229
],
[
-0.23216440808709274,
0.7261301216691748,
0.6583034807372607
],
[
-0.509377946022176,
-0.06019797511933886,
0.4879725092134821
],
[
1.1977045952342267,
-0.19498115386706746,
-0.594618347450929
],
[
-0.1446710970963628,
0.14652261694537141,
-0.5161130116868198
],
[
0.21422747331913333,
-0.11363679433398663,
0.43021425254231593
],
[
-0.41040750098938517,
-0.77539643674842,
0.5645348785447093
],
[
0.14754903858962637,
-0.34021720831779095,
0.47370910611653505
],
[
0.30794720114124646,
0.32731583033121464,
-0.31389336518682615
],
[
-0.03968752079698637,
3.3191166961818643,
1.880946263624458
],
[
-0.3733686739218229,
0.46328149074318653,
0.00913470174120254
],
[
-0.3188489694737924,
-3.0845699230849224,
-2.7109733374783143
],
[
0.22795715229059843,
1.6829044220378646,
-2.5636595141094825
],
[
0.8009702034659003,
-0.4492645330060464,
0.7199885417759997
],
[
-1.7739163666058015,
-1.6150569943281665,
2.011674249243074
],
[
0.8525063535892294,
-0.08004899143391545,
-0.6238727262420654
],
[
1.564789428136739,
0.5344721528780559,
-0.00914891696926167
],
[
0.14577677190241375,
-0.43309721725743955,
-0.3154702514012452
],
[
-1.6796159886230078,
1.5561188682858156,
0.8453743908114503
],
[
-0.3293987095476183,
0.04465218647549873,
0.14135700878676213
],
[
1.0796898371946602,
-2.3126998343416476,
0.028801652077294498
],
[
-0.7494277076473502,
0.9546963137594935,
-0.12730930762569168
],
[
1.4901422478555402,
0.11935407796943816,
-1.887364602361471
],
[
-0.7963314893748809,
-0.7637615800706845,
0.7966717541514226
],
[
0.32172324831449706,
0.8546602762922655,
-0.32305787700141836
],
[
1.2792799576655454,
-0.15671048095987505,
1.4216039965254257
],
[
-0.6268915764555788,
5.254072336478575,
2.278984276705331
],
[
1.2329264173748136,
-1.4911449547768747,
0.45801490929445665
],
[
-0.7261142030083505,
-3.608876130719918,
-2.637658236177166
],
[
-0.6870810616224782,
0.8505643939776303,
0.18574141617581086
],
[
-0.3111823682679607,
-0.15950929990599555,
-0.5140718203138055
],
[
0.30911269745833336,
-0.34757987466856216,
-0.3775899653512285
],
[
0.35856226489562104,
-0.35637644772702587,
0.6179325242111636
],
[
0.17534317005139846,
0.39992828194358004,
-0.338289121070787
],
[
-0.0015471441694944361,
0.3520216980548637,
-0.18640765158781566
],
[
-1.019302661308294,
-0.30703323599201443,
0.2732186615642319
],
[
0.4055707778056822,
0.24228630898073467,
-0.3050906287494279
],
[
0.4468896429639382,
-0.5024445909875728,
0.5638051208731693
],
[
-0.4139401647572266,
0.06562715004184158,
-0.3831424704386095
],
[
-0.3644973783973362,
-0.05098771824370107,
0.396127556090874
],
[
0.2815398299397412,
0.10599277857855519,
0.47642824196096045
],
[
0.6969510748791083,
1.3983559815291708,
-0.5289898858202812
],
[
-0.38192701673792046,
-0.5963380689517286,
0.5146950454090601
],
[
-0.8013477478412955,
1.119724599767565,
-0.8293472953350268
],
[
-0.014761077578223845,
-0.11579398240334556,
-0.1520235591773748
],
[
-0.4129658420326539,
-0.5124909449101953,
0.40934910052427437
],
[
0.3856080397035053,
-1.0446376834882125,
0.13389174190498615
],
[
1.3110863671795314,
-0.8094677043439861,
-0.06613413625941597
],
[
-0.9009448520462573,
1.2766773464183536,
-0.3162848324053005
],
[
1.4346336163320577,
-0.8342111482705962,
0.732476529828371
],
[
-0.6561100770342421,
-0.4625463234481048,
-0.21137099888830443
],
[
-0.5419025919068593,
1.936842975772004,
-0.8420582670901748
],
[
-0.0830882012064524,
-1.0836011256299218,
0.04127178401815664
],
[
-0.23704216604092043,
-1.0226167577813106,
1.2349758973360108
],
[
0.006793483068160825,
1.0609583353970666,
-0.18675454505799288
],
[
0.5690259953567941,
-0.522206000207971,
0.4119463756186668
],
[
0.14816908267385479,
1.4624563197491554,
-2.2714361429896948
],
[
-0.6066518046745651,
-0.10888713125873002,
0.8999713728746513
],
[
-0.2045465737530953,
-0.3032240827730566,
0.10465175793705672
],
[
-0.3397221869466515,
-0.8594007092653826,
-1.6934620996729937
],
[
0.2772323627719349,
0.5854390380846167,
0.03338560869621714
],
[
0.8275001320289208,
0.16210041978486925,
2.2913299573722106
],
[
0.541406229014389,
1.1431720687811013,
-0.5411768506358965
],
[
0.29524092335018765,
-1.0777658751937778,
2.5931923551772216
],
[
0.34198510757754674,
-0.06708039860272033,
-0.025147424163527807
],
[
-2.1201834660515586,
-1.4271342835161178,
-0.5419956004242906
],
[
0.23641796677804608,
0.3208219908825384,
-0.2820850889717589
],
[
-0.425080517080157,
0.7144158240710798,
-1.2701717462086375
],
[
-0.19765966855443562,
-0.27328550633400084,
-0.24731982490816587
],
[
0.4640674208788968,
0.04925043995663857,
0.03522913111887317
],
[
0.21581834074369172,
-0.06595885683747862,
0.43050792326256804
],
[
0.7322108786723082,
-0.7028916279368898,
1.9584901394861682
],
[
-0.24207441936004015,
0.650435055402425,
-1.6043424811485474
],
[
-0.849292645361534,
-3.6006049605450894,
0.9870793842449692
],
[
1.2044361343032415,
2.8213188520864656,
-0.9672611848619379
],
[
-0.8960800249430684,
3.0431661175851916,
-2.558392358500507
],
[
0.0046800209750044635,
-0.7009185330574015,
-0.1447074515080914
],
[
-0.687451003136618,
0.5404691750041152,
-0.10620432805692442
],
[
1.4124266110041055,
1.6939836820780316,
0.9878462691316008
],
[
-0.20402202258584218,
-0.02530740806538087,
0.2806943721759641
],
[
-0.3991110070123084,
-0.9203008197783082,
0.02120449160745839
],
[
0.41382632592379365,
0.4895657222595157,
-0.5796112217991343
],
[
0.017349612375425226,
-0.02160649901888938,
0.8329262157379711
],
[
-0.580559617515103,
-0.028371157065834596,
0.25149131678000836
],
[
-0.14984308360385623,
-0.017172022706814397,
-3.039205799674591
],
[
0.05748028419951142,
-0.5728889536493378,
0.77444442191811
],
[
-0.5535481998032129,
0.10012970722133953,
1.2448373961499541
],
[
0.45207147727203384,
0.09078519480933471,
0.3826939859798489
],
[
0.017095670278768623,
0.39072763885062467,
1.3855820997706731
],
[
0.0859216439201503,
-0.04446066185610482,
-1.1371583007680828
],
[
0.14391405456805612,
-0.1714474193175567,
0.41591245417968853
],
[
0.4857641283635955,
-1.12085896625904,
0.1745946800617192
],
[
-0.006069760882040948,
0.1733199517988533,
-0.001564994838726421
],
[
-0.042829976010376976,
0.7243862663901103,
-1.1978136747962438
],
[
-0.17580816093692145,
0.2454173000371932,
-0.3186355560154805
]
] |
[] | null | null | null | null | null | null | 5.761253
| 1.317273
| null |
CO_5345774174687168965412163
|
5345774174687168965412163203365046165532869623856107584172903718617119657886401268721960447117223408280164620815799100768660884847597473678638161056791329
|
88071962352136730809473349262824219319203232365432534589743885757897978590122309034556308022654330484930440460836759896413895621216510367409822628453240
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.9741159955,
-17.7939445887,
-12.2174049729
],
[
13.2208765321,
-18.4586875994,
-12.4678525761
],
[
13.7186678849,
-17.4672704105,
-11.2451158365
],
[
14.7929971365,
-19.5765052998,
-11.3537893829
],
[
14.0704720687,
-16.7324414853,
-13.2251661612
],
[
13.8893795075,
-17.181039095,
-14.2408339222
],
[
13.209927201,
-15.5381873514,
-13.0481102263
],
[
12.1766944801,
-15.884933816,
-12.9670191305
],
[
13.3945924962,
-15.076871916,
-12.0799771472
],
[
13.2112498759,
-14.4678524844,
-14.1698620189
],
[
14.1136963461,
-13.3200562646,
-14.0375288046
],
[
14.8054985497,
-13.2941127949,
-13.2223947842
],
[
14.1634160065,
-12.3484452645,
-14.9961107992
],
[
14.9495659392,
-11.5831983572,
-14.8255378582
],
[
13.3699651367,
-12.505674928,
-16.1460252863
],
[
13.3549154231,
-11.6721708058,
-17.2572437725
],
[
14.0017378234,
-10.958448062,
-17.1623147707
],
[
12.4787797365,
-14.5948972836,
-15.3396590667
],
[
11.8619712677,
-15.5173685451,
-15.5465888653
],
[
12.5789946031,
-13.587715224,
-16.3349367949
],
[
12.0646474023,
-13.7126757373,
-17.2594002007
],
[
15.5898599875,
-16.2905478216,
-13.2410719359
],
[
16.3015706564,
-16.4129032307,
-12.2414835484
],
[
16.004421475,
-15.8882748674,
-14.48360589
],
[
15.3222247671,
-15.8855273883,
-15.2245337075
],
[
17.3470257404,
-15.4401942136,
-14.8551741641
],
[
18.0737217325,
-15.8313319518,
-14.1140955341
],
[
17.6206292739,
-15.8523053626,
-16.3235624442
],
[
17.3818111644,
-16.8959805926,
-16.4883245795
],
[
17.0470880085,
-15.1812003788,
-16.9641531371
],
[
19.1213162763,
-15.6147022119,
-16.4896546689
],
[
19.6440719003,
-14.9533944402,
-17.6308397907
],
[
19.009034498,
-14.5583451234,
-18.3991717186
],
[
20.9945435942,
-14.7995552015,
-17.8194610203
],
[
21.3540384613,
-14.2891403473,
-18.7444269914
],
[
21.8903063065,
-15.2328919775,
-16.852927831
],
[
23.2666623189,
-15.3477679794,
-17.0563987563
],
[
23.4494808837,
-15.0764128346,
-17.9628388043
],
[
20.0641496243,
-15.9876287718,
-15.4642470434
],
[
19.8494507255,
-16.4107489059,
-14.5056491302
],
[
21.4385881738,
-15.775517792,
-15.6609896365
],
[
22.1791827481,
-16.0894569295,
-14.9241981764
],
[
17.5414555586,
-13.9028934558,
-14.8004229846
],
[
16.9831158565,
-13.1426612357,
-15.6256818713
],
[
18.4001872458,
-13.5074202718,
-13.8970562564
],
[
18.7799550048,
-14.2412839126,
-13.3215784907
],
[
18.9779922411,
-12.1596719316,
-13.7437704138
],
[
18.2997544293,
-11.408216846,
-14.2084132132
],
[
19.1937286439,
-11.9526547497,
-12.2421937112
],
[
18.2350914069,
-11.7632394074,
-11.7536986965
],
[
19.5983487691,
-12.902880079,
-11.8708030535
],
[
20.0565992815,
-10.7557001501,
-11.7941272789
],
[
20.2560366215,
-9.8705772546,
-12.6816519401
],
[
20.302074034,
-10.7422325246,
-10.5841354983
],
[
20.4380498058,
-12.0331489759,
-14.3999570525
],
[
21.4532479948,
-12.6051874525,
-13.9214693982
],
[
20.5048288339,
-11.4082429155,
-15.6323532037
],
[
19.3285262369,
-10.7110058621,
-16.234646785
],
[
18.5352123513,
-11.4529488366,
-16.3469897653
],
[
18.9980727649,
-9.8731707543,
-15.62923831
],
[
21.725731455,
-11.1559031787,
-16.3897497594
],
[
22.4047038647,
-12.0252566581,
-16.3692719448
],
[
21.1861250557,
-10.9412257949,
-17.7746364464
],
[
20.909309091,
-11.8419698418,
-18.3249934849
],
[
21.8807053788,
-10.3903509354,
-18.4139935019
],
[
19.8329772223,
-10.1937818436,
-17.5413928828
],
[
19.1945693507,
-10.2588813555,
-18.419006986
],
[
20.0421607839,
-9.1232166026,
-17.3824585848
],
[
22.5189167275,
-9.968991513,
-15.8891843091
],
[
23.4847153015,
-9.6397641683,
-16.5827086317
],
[
22.0434588569,
-9.262959807,
-14.8416329629
],
[
21.1028734036,
-9.4453447198,
-14.3436006779
],
[
22.8601904769,
-8.3129343158,
-14.0718776906
],
[
23.6087284817,
-7.8790139338,
-14.7699077019
],
[
21.9153301513,
-7.214139357,
-13.426226118
],
[
21.4927069673,
-6.6286606215,
-14.2284212404
],
[
21.0506428519,
-7.682010046,
-12.9512136347
],
[
22.6550980799,
-6.1715417219,
-12.5554094658
],
[
22.8366801301,
-6.5360196361,
-11.5521659032
],
[
23.6436430442,
-5.9847320747,
-12.9626518144
],
[
21.8102972306,
-4.8928996693,
-12.4060112636
],
[
20.9223227699,
-4.7861567995,
-13.280594291
],
[
22.0726492427,
-4.0221891489,
-11.4388126573
],
[
23.7619710654,
-9.0825740856,
-13.0332286321
],
[
24.9650749775,
-8.9425331579,
-13.1963934337
],
[
23.1718656377,
-9.8832334276,
-12.149838659
],
[
22.1554495556,
-9.74889899,
-11.9527314807
],
[
23.9412926952,
-10.6425990032,
-11.1542632832
],
[
24.7718344425,
-9.9770061001,
-10.8576787365
],
[
23.2697944617,
-10.9856931701,
-9.8310167573
],
[
24.1256460059,
-11.2544769025,
-9.1918822496
],
[
22.4505743038,
-12.126146533,
-9.9590434657
],
[
21.5206945505,
-11.938232204,
-9.8366270806
],
[
22.3886872211,
-9.8075985055,
-9.2112793244
],
[
22.1791444624,
-9.9615859256,
-8.1767052382
],
[
23.0589803901,
-8.9652387822,
-9.1596417833
],
[
21.5000368318,
-9.5933711173,
-9.8829512874
],
[
24.5445964392,
-12.0579395649,
-11.6228272069
],
[
25.4765785562,
-12.5215798924,
-11.0125743343
],
[
23.7739446384,
-12.5366756524,
-12.5325601762
],
[
23.1466543802,
-12.005966363,
-13.1016959715
],
[
24.050449671,
-13.8609234628,
-13.063193789
],
[
25.0975167342,
-14.0456010071,
-12.8369249863
],
[
23.8268673329,
-13.8342379551,
-14.1540875849
],
[
23.2622321438,
-15.0311788051,
-12.4332582366
],
[
23.4209292293,
-16.2061023215,
-12.7797621254
],
[
22.4042673924,
-14.6820235853,
-11.4488392484
],
[
22.2138997567,
-13.71414565,
-11.1803675261
],
[
21.6179969749,
-15.7235949995,
-10.8228547224
],
[
22.3225335639,
-16.5668564076,
-10.6858252604
],
[
21.2915298985,
-15.3290601454,
-9.3758912502
],
[
20.7101989758,
-14.3892187129,
-9.4522237533
],
[
22.4899169498,
-15.2590959709,
-8.6348416045
],
[
23.0168767462,
-14.5179437867,
-9.0395268818
],
[
20.504980388,
-16.3739654281,
-8.6095437661
],
[
20.3137899988,
-16.0112426801,
-7.5950960508
],
[
19.5790973096,
-16.5057351291,
-9.1677093913
],
[
21.0910141703,
-17.2627869058,
-8.5931445836
],
[
20.3539672049,
-16.2048270223,
-11.6086201875
],
[
19.5136936734,
-15.5243428758,
-12.1547701186
],
[
20.3169739385,
-17.5617666579,
-11.6463740107
],
[
21.1882472946,
-17.9496990991,
-11.2773670146
],
[
19.3939619442,
-18.4379696578,
-12.3543186449
],
[
18.7329490649,
-17.6504664453,
-12.8110282543
],
[
20.1283686728,
-19.3008722308,
-13.4085114658
],
[
20.7396986161,
-18.8193580779,
-14.1524569364
],
[
20.8347551392,
-19.855914114,
-12.8132407866
],
[
19.2122292322,
-20.2593884432,
-14.0772471714
],
[
18.5779862184,
-21.3424646279,
-13.6131903604
],
[
18.6882092364,
-21.7496816113,
-12.6208704618
],
[
17.6096451331,
-21.7519882305,
-14.5018669085
],
[
17.1750310379,
-22.6782339827,
-14.4651178749
],
[
17.7799544687,
-21.0494153814,
-15.731962491
],
[
18.7380449032,
-20.0574688338,
-15.4603426546
],
[
19.0540825861,
-19.0734964988,
-16.4956654337
],
[
19.6690238454,
-18.2186438981,
-16.2475027978
],
[
18.5150940371,
-19.1968055642,
-17.7313895514
],
[
18.685810135,
-18.4730269415,
-18.5055957713
],
[
17.1732733933,
-21.1527376667,
-16.9642659989
],
[
16.3847088087,
-21.871284643,
-17.1163931728
],
[
17.5233849891,
-20.2257195762,
-17.9563715059
],
[
17.0288860816,
-20.272417609,
-18.937404346
],
[
18.628804216,
-19.2806871492,
-11.2971363709
],
[
19.2199686939,
-20.0550454513,
-10.5179520003
],
[
15.6588083063,
-20.5120207492,
-9.8452695145
],
[
15.5780137859,
-21.4951837362,
-9.0796285975
],
[
14.7328572346,
-20.4866724899,
-10.7946580233
],
[
17.3073356778,
-18.9844110965,
-11.10849271
],
[
16.9798255055,
-18.1971510467,
-11.641246364
],
[
16.6420032847,
-19.3645724354,
-9.8463103866
],
[
17.4808336252,
-19.6755024889,
-9.2161333346
],
[
15.9233811666,
-18.0823921824,
-9.2266413811
],
[
15.3312167001,
-17.6285554369,
-10.0138723383
],
[
15.1135753918,
-18.5138107822,
-8.6376236142
],
[
16.6959157241,
-17.0339268227,
-8.4261069617
],
[
17.0038976291,
-17.2651406359,
-7.0505419573
],
[
16.7363300592,
-18.2358837837,
-6.6986700025
],
[
17.635709658,
-16.2889519592,
-6.3352590819
],
[
17.7428710189,
-16.4615761918,
-5.2751767644
],
[
17.8231648948,
-15.0230842087,
-6.8746207185
],
[
18.226083166,
-13.9411315585,
-6.1153773123
],
[
18.3035310073,
-14.2169879441,
-5.2008614842
],
[
16.890055421,
-15.7471307366,
-8.9627745185
],
[
16.6395049654,
-15.574003566,
-10.0058644498
],
[
17.4874341647,
-14.7757238602,
-8.1714864694
],
[
17.7163476195,
-13.7824183961,
-8.5265131108
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_194886",
"chig_aimd_train_dir60_file6045_ix85_1201685"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886661832896031155947474
|
4886661832896031155947474921596023082716823681732920258309458538093743263147543513056778276225325873898285660337059072096088208590270066498245489020407467
| 2025-04-16T17:10:53
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.521666
|
[
[
-1.9258288352997321,
-1.6484174624248358,
-2.286787440973064
],
[
1.008668255727992,
2.7243000702455302,
1.2417776172907213
],
[
1.5690130733510357,
-0.5884125296387662,
0.2596413200951471
],
[
-1.3133602512778557,
-0.01635660631320821,
-1.36464598045788
],
[
-1.120616825740502,
-0.8337116723955644,
0.9490702971127676
],
[
-0.35448574620328077,
-0.2742952854945633,
-0.15315688075162648
],
[
1.138039076189781,
-0.8676454381364108,
-0.12280370619282623
],
[
0.13767632868464116,
-0.17863339669659437,
-0.00552124192597756
],
[
-0.3160311188842864,
-0.021793931045825225,
-0.11888708432590378
],
[
-1.06718525836023,
0.5414942578481777,
-1.228233811133773
],
[
0.5307342690002346,
0.5709583792816513,
0.0830483256413723
],
[
0.0802495012529746,
0.024055311512271443,
-0.198757386751213
],
[
0.9596069702790245,
-0.24686156884068391,
0.9897763019927056
],
[
-0.6686323024525093,
-0.2216336207436328,
-0.19860527510333678
],
[
0.516127403788888,
1.761124647783765,
-2.282170060608688
],
[
-0.625371725306267,
-1.4876794432674643,
1.9714010088041898
],
[
-0.010098088209732034,
0.028394705799300084,
-0.48636965517337993
],
[
0.18662584608665206,
-1.3437043671662485,
0.1124750286979237
],
[
1.065838232165836,
0.9446137659723199,
0.0975889256854723
],
[
0.21795104400790594,
0.5022478172918147,
1.6031378929542979
],
[
-1.3299034651130033,
-0.6800232553138924,
-1.0856997874502197
],
[
2.8120053742602216,
-0.10778084691763215,
1.6644273358150443
],
[
-2.2936656494127505,
0.27105067329576,
-0.8439319995935951
],
[
-0.48545039196728895,
-1.3244450025757226,
-0.6420862919603484
],
[
-0.7892801947509708,
0.8586357999253763,
-0.11658206495969026
],
[
-0.6626697408257113,
0.6205954168418152,
-0.381410996340186
],
[
0.102781108483673,
0.17543832826832567,
-0.43094061695401875
],
[
1.5064736645887056,
-0.46554817470876897,
-0.14509702603724786
],
[
0.5358582845553056,
0.11057543993550306,
0.05025826261854585
],
[
-0.9134477410536155,
0.5670624081355826,
0.9128534851999225
],
[
-0.7796236575388403,
-0.5720178246639853,
-0.7105249931558313
],
[
1.182584833492261,
-0.19298635246494755,
-0.6227707086462961
],
[
0.2572572843061961,
0.5768057360634378,
0.37707764570199337
],
[
-1.6923340707133236,
-1.3704889045048831,
0.28167298613611286
],
[
0.8820360027613883,
0.9225770903151871,
0.9349468721066685
],
[
0.12080652107329058,
0.15504401214152516,
-1.6012423287558701
],
[
0.6813332522541845,
0.5215799913879261,
0.7844283012195592
],
[
-0.13951759528339577,
-0.3221949005473188,
-0.8222977667300698
],
[
1.6585132675992804,
0.6820998541424016,
-0.1292010159707197
],
[
-0.2866422369331703,
0.2145089615018624,
0.6206829613129328
],
[
-1.986440624850898,
-0.8266404535948073,
0.028689508513210876
],
[
0.13652499317284136,
-0.2633653751465909,
-0.09335742454403027
],
[
-0.8363444991657977,
0.19418826850108947,
2.1841903168337176
],
[
0.36901667259964915,
-0.39956421264654424,
-1.1345196072230226
],
[
0.882563144452591,
-0.47116493948424637,
-0.31076409933224153
],
[
-0.04253339367182019,
0.5902547513571703,
-0.409979348878262
],
[
-0.530358117847804,
0.7329382254150465,
-0.6634633799470822
],
[
-0.4780426798880931,
-0.35858988173129713,
0.4087477261719973
],
[
0.9161535868571065,
0.08759066244537066,
2.1016493774172944
],
[
0.1493746776893872,
0.015837214424745304,
-0.08262356134780913
],
[
-1.0545959704811056,
-0.3509981336061413,
-0.9313171453248782
],
[
-0.8061845717071268,
1.4445508331800243,
-0.7621506088741313
],
[
1.4837498823864872,
-0.8648521213325445,
0.2834295055942332
],
[
0.8749185871905777,
-1.0932741202883198,
0.7572120225879848
],
[
0.5497630361421743,
-0.004249444329386491,
0.8977734493604139
],
[
0.047447364538169154,
-0.027235620484760543,
-0.6347824756741323
],
[
1.2868150326370282,
0.2954929388807137,
0.5787699164928645
],
[
1.4996525456368983,
0.37765588221273394,
0.005280339525503837
],
[
-0.43292397324717685,
-0.22077577907807605,
-0.46383006140088345
],
[
-0.40432219696364713,
0.15198390130338288,
0.3402693698236611
],
[
-1.043910679608938,
0.18847592101106275,
-0.8489030871592093
],
[
0.02741679117177218,
-0.26301945312289476,
0.1191115918662978
],
[
-2.227892572871076,
0.565512850316148,
1.2873454424156925
],
[
0.6458511749753832,
-0.7427003183147041,
-0.3013784623525381
],
[
-0.02375518897239289,
0.15596442366810637,
-0.05441545218589393
],
[
0.6705676959566608,
-0.16947728231572928,
0.0445825851923256
],
[
0.030241398348427956,
-0.4915955882536667,
-0.41124560895779705
],
[
0.20474914075293787,
-0.06658386155737929,
0.1579668578640061
],
[
3.127349168908334,
1.1762233910422863,
2.2560469123342073
],
[
-3.5525447194017707,
-0.21325221724402005,
-1.9739699840571172
],
[
-0.9847356457975817,
-0.34080401913626784,
-1.7083977328502866
],
[
0.20629545225402,
-0.17956841257405487,
0.7448401319140864
],
[
2.292599232473317,
0.24095853212081428,
2.0374880720869224
],
[
-0.2341606353658403,
0.01796054880875131,
-0.2578750916144933
],
[
-0.893624752466644,
-3.3127428154073377,
0.22636679644009727
],
[
-0.188554809540286,
0.6896413074627686,
-0.20700509799014946
],
[
0.724217180279632,
1.2031281074672977,
0.5670284809794874
],
[
-1.8133728246395007,
0.6697464155093663,
0.3459931896340357
],
[
0.15222514656732053,
-0.14832267734226937,
0.45663354505203846
],
[
-0.17904250627977775,
0.5915601250829768,
-0.3832831179295536
],
[
1.534913323597718,
2.84551983703268,
-0.8308007153276376
],
[
-0.07892862247941139,
-0.01306559053781757,
0.6800002072699297
],
[
0.2201176499379679,
-3.278051375834029,
-1.133403472360184
],
[
-0.3611566936790353,
0.8551811811337913,
-0.08900426401681191
],
[
0.645301956686699,
0.2034211217116819,
0.17965069436311534
],
[
-1.0181150693457552,
0.1444615748662524,
-1.6847072797652456
],
[
0.7728089604741349,
0.05857738469782606,
0.6739681994648591
],
[
0.45516504723043166,
-1.2589403881262873,
-0.21208534403080032
],
[
-0.2981168756911328,
-0.07042987804098433,
-0.07452694949318876
],
[
1.609698373087348,
1.5493128979126078,
2.0936834863399967
],
[
-0.10531131295379255,
-0.7081700490596788,
-1.161450666990844
],
[
0.10230891746540796,
-0.993468375502155,
0.3977013102747617
],
[
0.015863848929385953,
-0.12233515061573404,
0.2813086338406624
],
[
-0.019994959104368278,
-1.9596243971320992,
-1.8149719071815
],
[
-0.9138139736558402,
1.1408867640640625,
-0.5588989814437181
],
[
0.024861911416805736,
1.067358535024156,
1.4010959966700927
],
[
0.3592169436319813,
1.0805891408491024,
-0.2426412597423137
],
[
-0.6088647162202249,
-2.2004586330838314,
-0.2526334194685301
],
[
0.6114667097689538,
2.276202258068942,
1.5120232063561485
],
[
-1.8592966617701059,
-0.740251320783897,
-0.2838116622995594
],
[
0.07686181158645519,
0.42366987338637657,
0.22411173173634732
],
[
-0.6175593336575325,
-1.313184242590773,
-1.3202108047859256
],
[
1.0011307317317668,
0.8159321473323402,
-0.4581219697716309
],
[
0.959136308540654,
0.09610225337913982,
0.8787289975755698
],
[
0.2653354794947551,
0.11031862431648229,
-0.3267090028171783
],
[
0.20390675243350434,
-0.3180606528995279,
-0.041670128777028755
],
[
-0.276238562137246,
0.9935412938532844,
-0.9592481201258283
],
[
-0.44967920187539456,
0.32540441822156646,
-0.0984132973462191
],
[
1.0694033672806202,
-2.324806005831018,
1.3021750872444204
],
[
-1.0130535012004716,
1.0207544050795256,
-0.27505766417566935
],
[
1.0192158950828167,
-0.18766375365694787,
1.4780669476836144
],
[
-0.5222074478537077,
0.30519592592878775,
-0.8648743067755702
],
[
-0.7829561407453935,
-0.0881500686769824,
0.15630531430652664
],
[
0.6105356858018232,
0.27043075438390723,
0.24496295968816012
],
[
-0.3755503250272177,
-0.8913521282554926,
-0.5275109578744112
],
[
0.2416469067164885,
0.41991942873276633,
-0.24720848135883136
],
[
0.34810977015203043,
-0.034231874638159146,
0.1689217836391506
],
[
-0.29461428050484834,
0.17118457365539289,
-0.07019573222766046
],
[
-0.6373709016257895,
-0.9747015342775315,
0.2534418724684526
],
[
0.2305109898494801,
1.3676884120585222,
-0.18405037275474237
],
[
-0.024495393095027726,
-0.7418269090152028,
1.0915055951666857
],
[
-0.14560433062803874,
0.5282679487010845,
-0.4854284078885198
],
[
-0.45190843481039167,
0.8781517025787856,
-0.654519685808939
],
[
0.6222488976656156,
-0.5678406075165233,
0.5788903595296856
],
[
1.61122665432405,
0.5578603310025838,
0.15043597072483236
],
[
-0.9105423269450218,
-0.4653171173877588,
0.281655777655591
],
[
-0.1346423571039139,
-1.4927900735417499,
-0.6309513873569002
],
[
1.6317756073153498,
0.6482133763481883,
-1.175477488855418
],
[
-0.8612471705177293,
-0.37421962022216104,
1.334063362213261
],
[
-0.4578762999363257,
-0.01848884154158278,
-0.3385120449085145
],
[
-0.1290858927598664,
-0.1181754249472085,
-0.33661683445810514
],
[
-0.17813779028065538,
-0.1851283681389293,
-0.28572807586195886
],
[
-0.263479774534576,
0.5456547780891752,
1.5197529134873091
],
[
0.5008414648336104,
0.8006814063048852,
-0.64699246948574
],
[
0.43625541697878384,
-0.422272721097787,
0.12345536174419916
],
[
-0.6778908160001226,
-0.06036549385398208,
-0.3333794223920439
],
[
0.3960035919007014,
0.7293485973317017,
-0.7067066071135955
],
[
0.0936959260227576,
0.010701451714327532,
0.09096032184751032
],
[
-0.8661204984579123,
-0.3251474937570016,
-0.9520618053256037
],
[
0.471708029768798,
0.0659820627074802,
-0.027086434060881952
],
[
-0.4300827208656899,
-0.9871835875266108,
1.223015208800881
],
[
-0.3186714777661712,
-0.05786030208989612,
0.23598647038758047
],
[
-0.10325619207227242,
-0.10262283889913947,
-0.395551129137304
],
[
-0.2288855476378392,
0.9211537198561631,
0.19151113615213133
],
[
-1.2567079932282343,
-1.4054388331974532,
0.7531815401185206
],
[
0.8765886070948037,
0.7857011464545122,
-0.5208802478751708
],
[
0.6985970235912572,
0.11448389022320239,
0.2762785193364842
],
[
0.7388193515268894,
-0.7290097284992629,
1.0820139045310908
],
[
-0.5159987755671508,
0.1277714304311277,
0.10357788235671389
],
[
-0.5352375737921196,
0.35362875897524515,
-2.213716548255792
],
[
-0.43390193957633816,
-0.012561603014983061,
-0.5336262706166569
],
[
0.2867406986123609,
0.18028039032596663,
0.6893769379629874
],
[
-0.2816556606466311,
-0.27105781900573,
-0.3966890494357938
],
[
-1.049203830254982,
-0.322854692303113,
-0.03205785632654416
],
[
1.4636631392770587,
-1.853017103822956,
1.3939587820948105
],
[
0.6061711155404447,
0.9187004691857205,
0.5182497476784427
],
[
0.4491452083571911,
-0.0023178005542291436,
0.4880581788201026
],
[
-1.6337560547113419,
0.20382214679207739,
-1.7409459383529897
],
[
-0.11214762130127852,
0.31752911112720505,
0.1350139095321064
],
[
-0.43910332798643087,
-0.9572057232884131,
-1.5654380387340159
],
[
1.066248773067924,
2.164405543917279,
1.5156098166967833
],
[
0.37371674292387635,
-1.2497935882028584,
0.9322611790556671
],
[
-0.872723964417465,
2.6695768708893937,
-0.31843172640732637
],
[
0.03616866952869091,
0.13272330947934724,
0.08905600374619865
],
[
-0.41083708169827465,
-1.6909308257954034,
-0.6252764582437955
],
[
0.5253547412515333,
-0.3248538175944722,
0.35585563268307385
]
] |
[] | null | null | null | null | null | null | 4.069718
| 1.347856
| null |
CO_1025717109110237750835610
|
10257171091102377508356101345128860277317580685569619952982843832001849369893464995270344907030001942533037006868785539704004838379224205562736125010732915
|
4842229854162668241410986083980320314016258226421300144616225227970407616031659200677303726948599838496541572023389082723888344883262368678400298172459883
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.9526391959,
-11.231327564,
-12.784538083
],
[
16.1673577742,
-10.3745005614,
-12.4071715494
],
[
14.9561421651,
-11.088647152,
-13.1289037831
],
[
17.5622021279,
-11.1164526971,
-14.0982250541
],
[
16.0179384872,
-12.2123432112,
-11.7238905486
],
[
16.8379305671,
-11.8947158072,
-11.0586801764
],
[
14.6004574423,
-12.2370949424,
-10.9499149786
],
[
14.3418116437,
-11.1933822357,
-10.7056718242
],
[
13.8778856618,
-12.5830696582,
-11.6906251621
],
[
14.5150387216,
-13.1438574624,
-9.7059172761
],
[
13.4389660398,
-14.0375296254,
-9.4935760453
],
[
12.6307240362,
-14.1492723118,
-10.2088071192
],
[
13.3891172929,
-14.7396478447,
-8.3117940468
],
[
12.6270278864,
-15.4402249501,
-8.0342389112
],
[
14.4058370672,
-14.6278201792,
-7.3258227373
],
[
14.1892981918,
-15.2859987352,
-6.2064375221
],
[
14.8778379741,
-15.1434768664,
-5.5328205158
],
[
15.4674188784,
-12.9890886667,
-8.7309301095
],
[
16.2815944575,
-12.3668223764,
-8.9742006771
],
[
15.5052533891,
-13.7812199866,
-7.5866091014
],
[
16.3327848129,
-13.5699043506,
-6.8194374469
],
[
16.4977852342,
-13.6135847802,
-12.2702266107
],
[
17.6040281141,
-14.0409268672,
-11.8434643573
],
[
15.7792099889,
-14.2285922758,
-13.2245021874
],
[
14.8914897727,
-13.8479816963,
-13.4515110603
],
[
15.9227999279,
-15.5492528224,
-13.9444557066
],
[
16.4438026314,
-16.2682178126,
-13.2888943896
],
[
14.4896616779,
-16.1162872024,
-14.3406091905
],
[
13.9195118727,
-15.3946771157,
-14.9586107946
],
[
14.832780953,
-16.9262147519,
-15.0571173197
],
[
13.5068079272,
-16.6329903239,
-13.3059955074
],
[
13.3936773026,
-16.3200009993,
-11.9514296226
],
[
14.2238850853,
-15.8183004028,
-11.4942693339
],
[
12.3751673662,
-16.8178105582,
-11.1599328968
],
[
12.2224543542,
-16.7665596181,
-10.1035322302
],
[
11.3976233417,
-17.6390362278,
-11.7063119778
],
[
10.275295252,
-18.1697412758,
-11.0931352602
],
[
10.3262670712,
-17.9188863865,
-10.1385407605
],
[
12.4952771077,
-17.4616079253,
-13.8714230554
],
[
12.5878522184,
-17.7580655152,
-14.9326704175
],
[
11.5079597017,
-17.9289654964,
-13.0691757546
],
[
10.6803910409,
-18.4985685295,
-13.4851106917
],
[
16.5760382506,
-15.3557990999,
-15.4226793633
],
[
16.5879436106,
-16.295521203,
-16.1725246191
],
[
16.833740242,
-14.0256717353,
-15.6705824788
],
[
17.2314900616,
-13.6600190197,
-14.8013755772
],
[
17.6155189166,
-13.6224355607,
-16.8480342472
],
[
17.4206260172,
-14.2677486415,
-17.7098560471
],
[
17.1643691981,
-12.1792052397,
-17.2743868367
],
[
17.9350753582,
-11.655631011,
-17.8412609976
],
[
16.2613928897,
-12.154560412,
-17.8204448236
],
[
16.8263307839,
-11.269970647,
-16.0595381002
],
[
17.6747540535,
-11.443790523,
-15.0429226516
],
[
15.9462413515,
-10.4189241185,
-16.1630233205
],
[
19.1249980168,
-13.7021938933,
-16.61401292
],
[
19.5659959039,
-13.833712378,
-15.4719583621
],
[
19.9029437856,
-13.6273817892,
-17.7408674823
],
[
19.4457828564,
-13.3567936488,
-19.1064736187
],
[
18.5078675745,
-13.8545289305,
-19.276618282
],
[
19.3886496559,
-12.2848408611,
-19.3452369234
],
[
21.4510337817,
-13.5667961354,
-17.6407712519
],
[
21.8202468032,
-14.5133747942,
-17.2650213617
],
[
21.893150469,
-13.29590986,
-19.1616271364
],
[
22.8480692737,
-13.7198662509,
-19.3698296421
],
[
21.9684947824,
-12.2130972399,
-19.3021944234
],
[
20.6386755995,
-13.8604336952,
-19.9160411819
],
[
20.6519027838,
-14.9390620759,
-19.791408888
],
[
20.55886145,
-13.5791169548,
-20.9743416162
],
[
21.8958664589,
-12.4868822589,
-16.6752445603
],
[
23.0031313005,
-12.5131616233,
-16.0446532556
],
[
21.0033616823,
-11.4201575699,
-16.5593124903
],
[
20.5207467628,
-11.2793343191,
-17.4671932767
],
[
21.4408012678,
-10.1660583124,
-16.0185145557
],
[
22.5181784352,
-10.0431558662,
-16.2406620533
],
[
20.7242315795,
-8.8526096178,
-16.4704377707
],
[
19.7814392193,
-8.8735688042,
-15.9100646765
],
[
21.3665823192,
-8.060348415,
-16.2125708212
],
[
20.5679465032,
-8.8883214911,
-17.9737449501
],
[
19.798747061,
-9.5790710184,
-18.3640531604
],
[
20.2017974654,
-7.9059931485,
-18.2302415677
],
[
21.8633041884,
-9.1011703885,
-18.6747266992
],
[
22.6441323156,
-8.1148809271,
-18.7009184983
],
[
22.0065719281,
-10.1616668567,
-19.2639767987
],
[
21.5570086346,
-10.297060997,
-14.4500111717
],
[
22.3846419975,
-9.6281262703,
-13.8488066262
],
[
20.6603254083,
-11.0597655769,
-13.7266959931
],
[
20.0355025976,
-11.6740411009,
-14.293122185
],
[
20.8513936534,
-11.285501645,
-12.3036135493
],
[
21.1645950441,
-10.3455286275,
-11.8266912969
],
[
19.4879083078,
-11.7823035342,
-11.7094032392
],
[
19.0429700926,
-12.627498548,
-12.1678856393
],
[
18.6166485401,
-10.5905297929,
-11.8352490214
],
[
18.924491723,
-10.1502661788,
-12.6541376831
],
[
19.6618589502,
-12.1663466393,
-10.1684314748
],
[
20.5783603973,
-12.813421974,
-9.9521507592
],
[
19.7183211647,
-11.2237590891,
-9.7044266195
],
[
18.8278073785,
-12.844660865,
-9.8375751474
],
[
22.0057180934,
-12.3298435639,
-12.1622199331
],
[
21.8796185391,
-13.4503938146,
-12.7028984862
],
[
23.098047916,
-11.9756262695,
-11.3182649732
],
[
23.3299304564,
-11.0043801337,
-11.4548491848
],
[
24.2370210872,
-12.8719138184,
-11.3490265134
],
[
25.1256342544,
-12.3339650396,
-11.1378180932
],
[
24.1672549857,
-13.313440482,
-12.3851500322
],
[
24.4296522996,
-14.0717173288,
-10.3932948694
],
[
25.5190167274,
-14.6280426414,
-10.4257355135
],
[
23.4134922755,
-14.4289148118,
-9.5930534393
],
[
22.5734212353,
-13.8811668403,
-9.6620773758
],
[
23.2558559937,
-15.5859190432,
-8.8124922809
],
[
24.2395100196,
-15.9972816503,
-8.406358335
],
[
22.267206572,
-15.2181387291,
-7.6846213031
],
[
22.0256370493,
-16.145701094,
-7.1140089655
],
[
21.1814633993,
-14.5161652185,
-8.2569473469
],
[
20.4796438336,
-15.1450834073,
-8.551600536
],
[
22.8829175812,
-14.3286545799,
-6.5603956261
],
[
22.0971918479,
-14.222729037,
-5.795601731
],
[
23.6640092571,
-14.9299398154,
-6.1036013758
],
[
23.3202778204,
-13.3874957868,
-6.8928988411
],
[
22.716930574,
-16.8706950721,
-9.5172605979
],
[
22.7175586263,
-17.9533228856,
-8.9140297337
],
[
22.1302238148,
-16.720814896,
-10.7436434559
],
[
22.4902030513,
-15.9619996933,
-11.2933813897
],
[
21.7561901508,
-17.9383712338,
-11.4946702979
],
[
21.0883006518,
-17.527835473,
-12.3100777083
],
[
22.9560840382,
-18.5956869513,
-12.1049505954
],
[
23.6744814162,
-18.9587129777,
-11.3527782954
],
[
22.5505104146,
-19.3833812413,
-12.6806287493
],
[
23.8583577146,
-17.7730945077,
-12.972718139
],
[
25.1758251619,
-17.4149548888,
-12.6826143608
],
[
25.7371980131,
-17.5307468392,
-11.7447911859
],
[
25.8222360945,
-16.8264337835,
-13.7318954307
],
[
26.6193739515,
-16.2172217088,
-13.5764009233
],
[
24.9529921196,
-16.7818861784,
-14.8187260713
],
[
23.727594521,
-17.3825261224,
-14.3691393264
],
[
22.6818283423,
-17.3418578098,
-15.301321366
],
[
21.7611338609,
-17.7909212471,
-14.9777719425
],
[
22.8806463065,
-16.7995186561,
-16.5626029855
],
[
22.0586453061,
-16.8385036759,
-17.2806116576
],
[
25.1196628902,
-16.0576875125,
-15.9928175649
],
[
25.9973872142,
-15.4659600464,
-16.1776201538
],
[
24.0855654551,
-16.0984610369,
-16.9351355982
],
[
24.23051191,
-15.6279287167,
-17.9093926136
],
[
20.9254606972,
-19.0022144952,
-10.699575973
],
[
21.3524773014,
-20.1217904825,
-10.4156808369
],
[
17.4468004504,
-19.6700296019,
-10.7025650701
],
[
17.3348312119,
-19.1065799008,
-11.8017890703
],
[
16.634840599,
-20.474384412,
-10.1775030313
],
[
19.6752866794,
-18.5142332783,
-10.5129765756
],
[
19.3815658256,
-17.8421412907,
-11.2049608395
],
[
18.627716077,
-19.1682092478,
-9.7154457934
],
[
19.1040566616,
-19.90312366,
-9.0479676946
],
[
17.8931554892,
-18.0715759236,
-8.9876419897
],
[
17.6134300494,
-17.2572922224,
-9.6586376782
],
[
17.0199355901,
-18.5308587502,
-8.5703887617
],
[
18.588456002,
-17.4532937799,
-7.8339007755
],
[
18.3160460104,
-16.151498383,
-7.4926658981
],
[
17.6302965547,
-15.5935583145,
-8.1566812235
],
[
18.9576562478,
-15.554624494,
-6.3654880822
],
[
18.8300139944,
-14.4934465321,
-6.1931466728
],
[
19.7440660118,
-16.2903182849,
-5.5339788962
],
[
20.340035587,
-15.7257064501,
-4.4884416512
],
[
20.2427008607,
-14.7517196427,
-4.699508233
],
[
19.4577168192,
-18.2605621354,
-6.9673146747
],
[
19.6892777693,
-19.2928272844,
-7.2103497697
],
[
20.004269842,
-17.6149162078,
-5.8484900852
],
[
20.6174370071,
-18.1667505724,
-5.1667540244
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_147230",
"chig_aimd_train_dir35_file3533_ix65_701865"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886857794099241052352984
|
4886857794099241052352984796618707311026832261224924499009266678015350999944737390704967889636360233871450223208832696545433300465168129116262704575519936
| 2025-04-17T18:16:17
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.08528
|
[
[
-0.5776862203233054,
0.8184387676941925,
-0.19915237634618832
],
[
-0.9514562540255719,
1.1178750445806274,
-0.9580932144801819
],
[
0.04412474001677261,
0.3660838158082498,
0.054907055806948754
],
[
0.25177805403910153,
-0.09457549053777763,
-0.04286637668146177
],
[
0.0803734627220086,
-1.2271854326221348,
0.9064999721478352
],
[
-0.5860210216032129,
-0.7811025283407996,
0.22827405881337676
],
[
0.45003408188736993,
-0.187386281874796,
-0.9457317620939626
],
[
0.20765729776924288,
0.4295043999996527,
0.3281538430597755
],
[
-0.19284779480845007,
-0.8192184500956715,
-0.26003688112922896
],
[
-0.1816609736016059,
1.0134220794241715,
-0.0008059767637943357
],
[
-0.09260794133876113,
1.2057919280062126,
0.8808978892620577
],
[
-0.015385772088323847,
-0.19453533340299864,
-0.3009648166313045
],
[
-0.06004704988789332,
-0.23331778717398294,
-0.7037354584597826
],
[
0.044424087032149465,
-0.556295270856531,
0.2161056031825352
],
[
0.9638140573649255,
1.5424115298622765,
-0.49383101450012284
],
[
-0.4959483433312332,
0.6967216257510123,
0.3996634797827611
],
[
0.088721597581068,
-0.41098413747062756,
-0.061992302077201446
],
[
-0.10835398945690898,
-1.669809796951159,
0.5985622841071427
],
[
-0.0714468546131502,
0.33406939157493915,
-0.26405719198259725
],
[
-0.8353112910018683,
-0.3656982250260073,
0.40432443918185557
],
[
0.9409100432685134,
-0.03335355912575764,
-0.43647416114761795
],
[
0.551165361315247,
1.4406727535202668,
-1.2231399049773377
],
[
1.902475476864761,
-1.6443265244190413,
1.6874733661351176
],
[
-0.3625893160093076,
-0.9726485739800615,
-0.21826619539628572
],
[
-0.2123089998548118,
0.1024695544405256,
-0.13845333892801254
],
[
-0.17155617778521887,
1.5852115134829774,
-0.43721174209264
],
[
0.5516618276109844,
-0.7420251983851623,
0.02771143878078263
],
[
0.9808065502313056,
-0.0067922558346511265,
1.707619655920583
],
[
0.09044197215513214,
-0.3426731148195096,
-0.47973007426229575
],
[
-0.4610801004983696,
-0.14028175086800926,
-0.22762849861247328
],
[
0.2975898020283952,
-0.056457854465586266,
-0.01576333823282775
],
[
-1.1296757247236566,
1.8300820660253374,
1.0439533307353925
],
[
0.2348170637943219,
-0.5537998779125523,
-0.2552228277512229
],
[
0.036042874012238865,
-0.5370838418436255,
-1.0290957969571282
],
[
-0.12405962322453348,
0.2920034024385823,
0.45041338139716364
],
[
0.26047695726970804,
0.46719506221373563,
1.3578212342283158
],
[
-0.1376686550737823,
0.5458461285556985,
0.5290606816833008
],
[
0.3094308638682846,
-0.14666682096446898,
-0.17149514536750482
],
[
-0.44827249294803334,
-0.7705658551745427,
-1.186400392271489
],
[
-0.23345103316792842,
-0.3431578176330687,
0.12823815196080185
],
[
0.9044757361894528,
0.21649874240326084,
-0.5184115493008822
],
[
0.07416775103425131,
-0.20472171439696393,
-0.43205710556487575
],
[
-1.271721763900496,
-0.3743282970556652,
0.7592228923135521
],
[
0.5007965116238982,
0.17408675777246557,
-0.41740182585551466
],
[
0.1475363281512144,
1.1096723409741753,
-0.836332101658325
],
[
0.05532927855705724,
1.0618091565250292,
-0.8872955010863361
],
[
0.17429869093137773,
-0.6508829466529703,
0.22614364946900445
],
[
-0.29179994834755535,
0.05164265820936715,
0.5620032101020217
],
[
-0.6342698294882647,
0.6195605732735857,
-0.7685618916987483
],
[
-0.061532938506308296,
0.01734383539817225,
-0.5389951151752049
],
[
-0.0977026202985593,
-0.40253964981479445,
0.5610890218194242
],
[
-0.3401317781713675,
-0.9580533606842107,
2.677918368891402
],
[
0.07058296385648022,
0.7685080049910044,
-1.1333024119936281
],
[
0.7600181967717476,
-0.9119028254966365,
-0.05500110652046477
],
[
0.9840400547423338,
0.784780242401844,
-0.7485372966738609
],
[
-0.7416475859813021,
-0.34643695563845966,
1.5020425298348343
],
[
1.442850200466521,
-0.1344685797504851,
-0.5256573046527382
],
[
-0.011898445210737617,
-0.0927452663194717,
-0.37163219292837085
],
[
-0.14650885886859752,
0.29042061951681175,
0.1826206756484677
],
[
-0.2217194889933713,
0.5854489838462087,
0.0011670228758428453
],
[
-0.6756041371080895,
-0.6612877452791374,
-0.2236714433470572
],
[
0.36710507273143733,
-0.18489067940314505,
0.07139734893855608
],
[
0.5761840375269391,
-0.3019762502441372,
-0.0162917153209559
],
[
0.41119365970073796,
0.32796705594268843,
0.327806410804155
],
[
0.3725791763734049,
-0.01728394313753262,
-0.6758766673025394
],
[
-0.6487192332932428,
-0.32534522801468624,
0.9911908722894893
],
[
0.18287570892170388,
0.013396032004004476,
0.05350168295864127
],
[
-0.14775810094731298,
-0.6059848127860289,
-0.29269243282865975
],
[
-0.9504181450910195,
-0.2869954869831228,
-0.6791534270327918
],
[
0.1875843481113902,
-0.08564174760350365,
0.14323972921098627
],
[
0.774205437920351,
1.6984988211016987,
1.1726366119910583
],
[
0.2749466009036109,
-0.9363703105941575,
-0.47587567122951796
],
[
-2.0018256948854622,
-1.087484212184708,
-0.2534223918371978
],
[
0.3430032052588168,
0.26649764241705404,
-0.08534818572879557
],
[
0.4871691692329935,
1.0829219267136152,
0.4939842635839348
],
[
-0.20283707829116368,
-0.47791580680075446,
-0.7990872218123704
],
[
0.43738450990364736,
-0.27510949370262994,
-0.13189943306582608
],
[
2.014489618154174,
0.2671800549980503,
-0.2737397541643214
],
[
-0.06473146278060211,
0.3676673824179379,
-0.8965453423652237
],
[
-0.5046889507320607,
-1.1815669725500495,
-0.16187632041526556
],
[
1.6340040946583698,
0.8349934375228563,
0.5921552707489931
],
[
-0.024324747772130315,
-1.4364131511804774,
0.4626253044960406
],
[
-2.557792219545156,
1.3635018967804557,
-0.015639967250870475
],
[
0.3187138703844586,
0.7602980985306715,
0.8019457833565073
],
[
-0.23514446846982848,
0.07504116849716844,
-0.6008207475130072
],
[
0.9631147546766239,
-1.4099127333656005,
0.3151391078812989
],
[
-0.8736621613059518,
0.9199516160614577,
-0.2665692491793772
],
[
-0.5082608043380544,
0.66913532397114,
-0.6620909219913098
],
[
0.5536630590636219,
-0.1450639505975352,
0.12324469391473711
],
[
0.1745906827091122,
-0.8049612838484014,
0.4551577409732841
],
[
-0.32148753784647677,
0.870034018226828,
0.48951753633714384
],
[
0.3353966595819409,
0.1078985960272368,
0.3475499448650739
],
[
0.04401334204466605,
-0.3615506655681733,
-0.22161658097370435
],
[
-0.6301600584822027,
0.18436674593435468,
-0.2906897074709295
],
[
-0.06031031188426326,
-0.12312567675454374,
0.08917911077771148
],
[
-0.051738115751540636,
-0.0560489489677981,
0.5745204748846165
],
[
0.06278931268930076,
-0.08412514277254436,
-0.6747828729876267
],
[
-0.38730108044030803,
0.9054617108295209,
0.45323221975998224
],
[
-0.11753242805886849,
-0.7838072448717707,
-0.6393837577825365
],
[
0.6197115338798331,
-0.8580357970269549,
0.4939434383414825
],
[
-0.06229618250948996,
-0.22183135228017886,
0.09954926114605374
],
[
-0.3471841095490851,
0.6794879883028229,
0.09785297409089834
],
[
0.41692184421743084,
0.44170675829634204,
-0.3448555115168815
],
[
-0.664242646014355,
-0.6774740736231595,
0.30015561531826623
],
[
0.540030187319077,
0.15100570911971756,
-0.7948253690909568
],
[
-0.3204219127583765,
-0.38851063743364556,
0.055563424370381115
],
[
-0.04030334439524243,
0.055200816324774804,
0.8999445261211997
],
[
0.14513434645318027,
0.07436211652234616,
0.17112736715855387
],
[
-0.7034477824078715,
-1.197516311490908,
-1.4370328877760437
],
[
0.4604245727667654,
0.41265551522301624,
0.5601804635725952
],
[
1.1989732308677616,
0.7264953147964535,
0.9092253040248582
],
[
-0.07732466909931388,
0.14083499372068647,
0.13320914700770348
],
[
0.13516540892379708,
-0.6371696652627235,
-0.5217012834199911
],
[
0.21164441073166146,
0.5009437850873392,
-0.1823740996740079
],
[
-1.1468341716699835,
-1.28891078556016,
-0.10921322706656883
],
[
0.5221273456966676,
0.4052331715815551,
-0.22213404901717532
],
[
-0.139620378130687,
0.1298097455606392,
-0.09565002191252364
],
[
0.4989932321200335,
0.05315110506679633,
0.17611381555157876
],
[
-0.8014937260427617,
0.5011040846412701,
1.324978571596304
],
[
0.04044343133163447,
0.34229446566184196,
-0.06207624648194801
],
[
0.1851392145973986,
1.6557362286465338,
-2.2917104922789293
],
[
0.14862609518099545,
0.1291483292850993,
0.05372823135298715
],
[
-1.1210097499912781,
-1.395640872969877,
1.254566070746435
],
[
0.580643866687373,
0.3642619645334236,
0.03415873587480286
],
[
0.6157043361933899,
0.07990694255659105,
-0.21683522751828374
],
[
0.35977707096532263,
0.024469757248254172,
-0.05272394072898581
],
[
-0.17529064391295562,
0.2534357308586269,
-0.2838461717793155
],
[
0.9656376311204871,
0.2774776951860534,
0.4334847699806144
],
[
-0.9538552343077276,
-0.8621467898242493,
-0.035111765689811475
],
[
0.03299747092824277,
-0.14496002487203097,
-0.3282846373078402
],
[
0.33549342871292076,
0.31426615301194416,
-0.399414770435637
],
[
0.16706626099525784,
0.04856118099091855,
0.01579774430931696
],
[
-1.1659307468647573,
-0.7316231508301223,
0.07853960306252983
],
[
0.4108384912480707,
-0.14651436101085163,
-0.3416721603114349
],
[
0.6348265962154321,
-0.5060849764692688,
-0.6239484147122921
],
[
0.19501434631573997,
0.09186565554509543,
0.08622839515366437
],
[
-1.5596629036918763,
0.1262529071974537,
0.4507802725149302
],
[
0.06876071801655663,
-0.13655718152136959,
-0.24329348129051595
],
[
-0.36243135935571336,
0.45403690126180185,
0.2520255960177652
],
[
0.654037666038042,
-0.06811777555098868,
-0.17003004624801246
],
[
0.5872977362972586,
0.14484725272493015,
0.2050163674482516
],
[
-0.046057921235240336,
0.09585613999824243,
0.10797009666515443
],
[
0.6576545354399358,
-1.2515984976687458,
2.968404521589176
],
[
0.21056873647870242,
1.2416086509103414,
-0.7351544730766326
],
[
1.1366753775791696,
-2.6847066300945848,
-0.022094429102830913
],
[
-0.5286013915831498,
1.1672716232859097,
0.7778111207214502
],
[
-0.18384685335638892,
1.5582996486268574,
-0.43916277670147835
],
[
0.0962473118357585,
-0.1863251629922214,
-0.40954190679995006
],
[
0.04934669479242256,
0.9554949434490612,
-0.7237088960789443
],
[
-0.9689483914775769,
-0.8861194385880561,
-1.4425566113804267
],
[
0.1649974555077061,
0.17444038878182241,
-0.2026173545124327
],
[
0.3791438008005464,
-0.4950573581974988,
1.4218519847708202
],
[
-0.5008929678239387,
-0.17430337945318974,
-0.3671109830444818
],
[
0.1387555921194168,
0.1903388696422016,
-0.5875111851303723
],
[
-0.2186323409220752,
0.7346660150918023,
-0.5572676153133396
],
[
-0.09590465517838527,
-0.5389997982547398,
0.20209563060818753
],
[
-0.11132754631838496,
0.5172438488615274,
-0.15975062408295265
],
[
-0.8355850701989367,
0.1276050055942027,
0.77307756678672
],
[
0.21804947847571046,
0.17465629480309416,
-0.11916300233791365
],
[
0.2642634080293057,
-0.164578843708523,
-2.4088356311963395
],
[
-0.1971526551254752,
0.17549742051421618,
1.264979166124201
],
[
-0.204473859487361,
0.2580241936830752,
0.1167526204850138
],
[
0.10634589257157759,
-0.37094838440327155,
0.621637588436301
],
[
0.41606451956820856,
-0.2485377439604287,
-0.4411249979111113
],
[
-0.013105047047552904,
-0.6653184672087986,
0.49707088375434205
],
[
0.205862165354354,
-0.1968418766068295,
-0.11205077869955639
]
] |
[] | null | null | null | null | null | null | 3.287922
| 1.007401
| null |
CO_2501438890071710547504548
|
2501438890071710547504548108139978361754212168785965833787925752105463113763818587522059239635695364830756778041862335201482996926891530911267079115759217
|
4401235400354301163464274942057936409398211641218416500409832596558776950386907118279886404542750375722048230478058151520730242168465730434411896999511762
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.7966967117,
-10.6884758398,
-16.9154264839
],
[
12.6452092536,
-10.417277535,
-17.1994507423
],
[
10.5875426936,
-10.2634745374,
-16.0170851498
],
[
9.9179261844,
-10.6733316815,
-17.4366705825
],
[
11.2377955412,
-12.0423063218,
-16.6818388242
],
[
10.7167462224,
-12.4625824972,
-15.8338211984
],
[
11.0610188608,
-12.8370795157,
-17.9990662173
],
[
10.0677734652,
-13.3187984462,
-18.059758281
],
[
11.078598361,
-11.9682000615,
-18.6951182194
],
[
12.1117099488,
-13.848598262,
-18.5177102721
],
[
11.8847224709,
-15.2286865775,
-18.5871242002
],
[
11.0197700244,
-15.6165760332,
-18.04986335
],
[
12.8035161029,
-16.0644822156,
-19.1994442334
],
[
12.5624140735,
-17.1022090513,
-19.345760327
],
[
13.9076345923,
-15.5269942552,
-19.8420106941
],
[
14.8351618298,
-16.2293166523,
-20.5855973935
],
[
14.655028603,
-17.1649364013,
-20.4529343184
],
[
13.2531692179,
-13.2831539669,
-19.1307854695
],
[
13.5215974046,
-12.2514666835,
-18.9614663052
],
[
14.1386759339,
-14.1285010182,
-19.7794998064
],
[
14.9872456343,
-13.6797916851,
-20.2309609269
],
[
12.6588116365,
-11.9035573946,
-16.1546676274
],
[
13.283105676,
-10.8370048698,
-16.6290553419
],
[
13.191875642,
-12.6389514749,
-15.2504256294
],
[
12.6538010843,
-13.4589831675,
-14.9650364358
],
[
14.5981103511,
-12.6655096491,
-14.7980068946
],
[
14.6480101927,
-11.7483985217,
-14.1714842019
],
[
14.8790594392,
-14.0090813152,
-14.1248434965
],
[
15.6324786019,
-14.5079944567,
-14.7170496882
],
[
15.422028336,
-13.7780245693,
-13.1825695112
],
[
13.6997642904,
-14.926042891,
-13.8764616964
],
[
12.6528902947,
-14.6503495247,
-13.0055676072
],
[
12.7111551514,
-13.7754036497,
-12.3263321738
],
[
11.3971649411,
-15.240487175,
-13.0966343827
],
[
10.5394759184,
-14.9352639531,
-12.5266618035
],
[
11.1653168986,
-16.246274168,
-14.0663417069
],
[
9.8680995264,
-16.6615256076,
-14.2124621351
],
[
9.792337479,
-17.4710428106,
-14.7300151252
],
[
13.515883763,
-16.0490621439,
-14.6481842173
],
[
14.321237374,
-16.2889334325,
-15.3470612695
],
[
12.2769065755,
-16.7473412271,
-14.7063936815
],
[
12.181008143,
-17.630394359,
-15.3161236632
],
[
15.5075990972,
-12.5130622788,
-16.0884405807
],
[
15.2478403415,
-13.3744763132,
-16.950835991
],
[
16.3233494853,
-11.5023378242,
-15.9782579984
],
[
15.7468490196,
-9.8264595548,
-16.4841197868
],
[
17.2784818995,
-11.4720581044,
-17.0885731367
],
[
16.8659837169,
-11.6293392541,
-18.1169516242
],
[
18.0118423612,
-10.1138872608,
-17.0927440245
],
[
18.2823168049,
-9.8511323865,
-16.0504191761
],
[
18.8728494982,
-10.0343594147,
-17.777995077
],
[
17.030529387,
-9.0479011996,
-17.7237431473
],
[
17.3611025908,
-8.2792788882,
-18.572576211
],
[
15.7806102207,
-9.0181135746,
-17.1336876036
],
[
18.1703694701,
-12.7059124765,
-16.8654429596
],
[
18.1038324661,
-13.4636361309,
-15.9236736289
],
[
19.1389506339,
-12.9440387613,
-17.7933395196
],
[
19.3686941077,
-12.3979623454,
-19.1482025888
],
[
18.4732218587,
-12.499623613,
-19.777789501
],
[
19.7166439894,
-11.3771459587,
-19.1186715704
],
[
19.828901558,
-14.2310130251,
-17.6522016191
],
[
19.1094945957,
-14.8994666324,
-17.1729345506
],
[
20.0601254195,
-14.6306357575,
-19.1099109533
],
[
19.1247410708,
-15.0080913711,
-19.5817020175
],
[
20.7657131188,
-15.4578572598,
-19.0515663909
],
[
20.482377139,
-13.2830130224,
-19.7655075606
],
[
20.4223326818,
-13.2756708462,
-20.8571490631
],
[
21.4444021051,
-12.8818748423,
-19.3980901692
],
[
21.161389464,
-14.3768042315,
-16.8539796732
],
[
21.5113017727,
-15.5123092646,
-16.5655874183
],
[
21.8974678185,
-13.2602197419,
-16.6955771409
],
[
21.3995302768,
-12.349678714,
-16.5880168791
],
[
23.143532197,
-13.2751949933,
-15.8135625373
],
[
23.0779243237,
-14.2606581355,
-15.3125354386
],
[
24.3797557676,
-13.1323523432,
-16.6705439997
],
[
24.1772965531,
-13.6281035859,
-17.5945399881
],
[
24.4461536862,
-12.0589227139,
-16.9131772605
],
[
25.6672242523,
-13.6741846997,
-16.100572233
],
[
25.9894993038,
-13.1872396067,
-15.1400642515
],
[
25.6213417244,
-14.6904267381,
-15.7716959495
],
[
26.8782729849,
-13.5913365906,
-17.2692283142
],
[
26.7265429233,
-12.5685400129,
-18.0068886274
],
[
27.855738991,
-14.4155871288,
-17.1945205522
],
[
22.8573895664,
-12.181138785,
-14.7842318005
],
[
22.0834166428,
-11.2525396316,
-14.9843639387
],
[
23.4603485753,
-12.2599772547,
-13.5362129155
],
[
24.0289361063,
-13.1205449859,
-13.3609239908
],
[
22.7553126358,
-11.6679796635,
-12.385546031
],
[
22.3364499652,
-10.7071210376,
-12.7309294445
],
[
21.5109278014,
-12.4690145531,
-11.9985421954
],
[
20.9599707763,
-11.884917809,
-11.2918679377
],
[
21.8508846864,
-13.6220857665,
-11.2052662943
],
[
21.9265555017,
-14.369977505,
-11.8065697183
],
[
20.5450013881,
-12.8759824902,
-13.080383007
],
[
20.1255132803,
-11.9920247178,
-13.574753286
],
[
20.9470418359,
-13.5040221573,
-13.8984957618
],
[
19.75167988,
-13.3907397019,
-12.5104822798
],
[
23.5505861888,
-11.4508448315,
-11.0909727106
],
[
23.1283111424,
-10.6903760056,
-10.2169795912
],
[
24.6512687591,
-12.2356134228,
-10.9266697559
],
[
25.1871353185,
-12.4486325462,
-11.759988524
],
[
25.3081745341,
-12.3851920125,
-9.6152385156
],
[
24.6706285808,
-11.8138680294,
-8.918932651
],
[
26.3253649477,
-11.92581774,
-9.6434235296
],
[
25.2478089382,
-13.7346635295,
-8.8383561167
],
[
25.8583969586,
-13.7578763848,
-7.7803245017
],
[
24.4474600573,
-14.7301416354,
-9.3465231218
],
[
23.9099508679,
-14.4822652335,
-10.1788333812
],
[
23.7712549563,
-15.6547189922,
-8.407271597
],
[
23.8960662471,
-15.3283892713,
-7.3920717714
],
[
22.1812295003,
-15.5290651671,
-8.668396991
],
[
22.0721461846,
-14.5521058129,
-9.1405392123
],
[
21.4758636836,
-15.4035433942,
-7.4124254431
],
[
21.1794472313,
-16.3005418026,
-7.1423216667
],
[
21.654251081,
-16.5557826694,
-9.6079902616
],
[
20.6026190983,
-16.3647538715,
-9.8964636368
],
[
22.3068052503,
-16.6817877719,
-10.4785009357
],
[
21.574354312,
-17.5550730539,
-9.1517648486
],
[
24.3753432658,
-17.1482427785,
-8.501737792
],
[
25.1668421748,
-17.5370406661,
-9.3372160405
],
[
23.9617875135,
-17.9596873051,
-7.4312963499
],
[
23.2653999228,
-17.5907830672,
-6.7967251472
],
[
24.7315048535,
-19.0820776713,
-6.9882797094
],
[
25.7892670814,
-18.8648913902,
-6.9736802545
],
[
24.1728668288,
-19.3301106676,
-5.5148686633
],
[
23.1237813447,
-19.6578323498,
-5.6187670133
],
[
24.7207335476,
-20.1618911416,
-5.0429101481
],
[
24.1897360865,
-18.0846459891,
-4.6229480281
],
[
25.2503324189,
-17.2649583578,
-4.2311554421
],
[
26.3071679898,
-17.2723037341,
-4.4495136195
],
[
24.8142581801,
-16.3605329754,
-3.2675026328
],
[
25.322635909,
-15.5260937137,
-3.0251919311
],
[
23.4674847902,
-16.4708634289,
-3.1011742915
],
[
23.0505289464,
-17.5945243564,
-3.8725973598
],
[
21.7410142704,
-18.0871847723,
-3.7712989102
],
[
21.4225964965,
-18.9806556545,
-4.3020027424
],
[
20.8717123073,
-17.4268839636,
-2.9643538824
],
[
19.8557687693,
-17.7900109137,
-2.8121196031
],
[
22.5198799332,
-15.7776560906,
-2.3300157731
],
[
22.6763998734,
-14.8673053023,
-1.7538238533
],
[
21.2191897703,
-16.2549430279,
-2.3014547884
],
[
20.4710523911,
-15.731130898,
-1.7207357419
],
[
24.5326651945,
-20.4084955624,
-7.798894628
],
[
24.596649346,
-21.4762030085,
-7.1290391156
],
[
24.0779395505,
-21.4213096878,
-11.3570681188
],
[
24.3661710563,
-22.5451766922,
-11.8719947339
],
[
23.9980589213,
-20.303732877,
-11.8610570752
],
[
24.2833398443,
-20.3513659122,
-9.0794462223
],
[
24.4235199303,
-19.5063689518,
-9.5858546155
],
[
23.7064634153,
-21.4482547311,
-9.8002191086
],
[
23.9381306464,
-22.3967187208,
-9.3057171233
],
[
22.1803133183,
-21.1637313118,
-9.8187458017
],
[
22.1209897383,
-20.2129840104,
-10.3518418765
],
[
21.6263870524,
-21.9931263843,
-10.2716770778
],
[
21.6150167292,
-20.9856233751,
-8.4091687479
],
[
20.666048202,
-19.9850408857,
-8.1787722355
],
[
20.2760410359,
-19.4813350895,
-9.0473054757
],
[
20.0902679373,
-19.7832705648,
-6.9259286125
],
[
19.2188069266,
-19.1313872748,
-6.8098671022
],
[
20.4720276893,
-20.5583870528,
-5.8149628083
],
[
19.8586465951,
-20.5994026659,
-4.6115953225
],
[
18.970024694,
-20.2476868531,
-4.7267940985
],
[
21.966954641,
-21.7416964419,
-7.3060806853
],
[
22.6622704354,
-22.5546564953,
-7.3447001778
],
[
21.4624242815,
-21.4871820628,
-6.0402733972
],
[
21.7333999818,
-22.0927523256,
-5.1807816331
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_170070",
"chig_aimd_train_dir6_file635_ix198_125998"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886612757082282176585319
|
4886612757082282176585319081966936001807571302980343008616735355435793308356162041979715072042290210894801065344029908043036008436356430764681268432727788
| 2025-04-16T18:33:43
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,768.031675
|
[
[
-0.20776181670296248,
0.8058187826504941,
-0.8217293589719612
],
[
-0.2634788357417582,
-0.03738265381453461,
0.24996793087165184
],
[
-0.17055156606686245,
-0.15307205197683413,
-0.5544252309381942
],
[
-0.24116708018330502,
0.20542925125067651,
0.5066714825202222
],
[
0.9814688644825842,
-1.5634235553363844,
-0.12640859170031493
],
[
-0.28145883252810106,
0.19709122542152518,
0.3272547761443918
],
[
0.042805662636964205,
-1.054594286096311,
0.6087666300581613
],
[
-0.39913807417798686,
0.21143015099924423,
0.3067150913511719
],
[
0.9282298503120977,
0.19168569175120045,
-0.16213459728571583
],
[
-0.395863616530992,
1.5767698041096572,
1.4595582146188477
],
[
-0.05547943914855551,
-0.21580854192358437,
0.9900122056615667
],
[
0.03682682315904647,
0.030076968106098514,
-0.257457124725159
],
[
-0.9507088280010864,
0.35310180776374467,
1.096339953680943
],
[
0.6837925574580175,
0.06858562091090563,
0.12060401938077445
],
[
-0.49060246518248973,
0.35678759816416106,
-1.3373229570012093
],
[
-0.2964624669590689,
0.054625564903081084,
-0.18689542656685684
],
[
0.2655949237336659,
-0.02440201450274651,
-0.03181440966147716
],
[
1.3347631274951248,
-1.6689353617824045,
-1.2138653584810788
],
[
-0.39501464577727924,
0.16108128534979163,
-0.5810236832135012
],
[
-0.38849262077495883,
0.4516741719881079,
0.3451453100569024
],
[
0.13390694218521934,
-0.3523229471461236,
-0.6344943860091536
],
[
-0.4055376207318115,
1.2940012222648771,
0.44106820230620125
],
[
-0.35108039906837013,
-0.0518927498949013,
0.5547874172073171
],
[
1.0144423703431553,
1.52390166752499,
-0.6038775957059651
],
[
0.07442329860268335,
-0.5933053844695603,
-0.06775114022025078
],
[
-1.0441560936572147,
-1.5866179421330626,
1.18387548313709
],
[
0.11979629020372015,
0.09611543457453002,
-0.20885267763046172
],
[
-1.0099368478233095,
1.391347702664288,
-0.2619623778522834
],
[
0.3689612294006245,
-0.042099701322502424,
-0.32639506233547655
],
[
-0.5814262838331474,
-1.0923758452242696,
0.039849654398335356
],
[
3.1598511858043996,
0.6208570107802218,
0.4633281637124956
],
[
-1.1886540828002448,
-0.7016502635544284,
0.9622513673305954
],
[
-0.4236910057487631,
-0.04056112329732846,
-0.23464268779040057
],
[
0.025414063092903377,
-0.6891612360271109,
0.1950389209184586
],
[
-0.311838853840353,
-0.13076960543353994,
0.12420942462573623
],
[
-0.14212600799808797,
0.6501402989478705,
-0.8228952063159278
],
[
-0.034065969538707185,
0.0858548753422623,
-0.1643107054317775
],
[
-0.24361061366779835,
-0.16019067301204568,
-0.1411592990193249
],
[
-1.2948004832586004,
0.7705839099291698,
-1.2706825610682255
],
[
0.4261983254432361,
0.2619347201995282,
-0.4039085430789977
],
[
1.7123038946604214,
0.04822123730873194,
1.399971777304466
],
[
-0.03987572834842391,
-0.20677293316572815,
0.21107898262032254
],
[
-0.6944210255138891,
-0.5569995314593662,
-1.2119060461686118
],
[
-0.3094441022075855,
0.1291992689997369,
0.47553478059109777
],
[
1.9272914908367593,
-0.2311729013722456,
-0.1553727148001451
],
[
-0.1531541024691134,
-0.10444963448280632,
0.446820172295418
],
[
-0.48592063192917606,
-0.5404003138706419,
-1.1089566896851502
],
[
-0.18256869101660675,
-0.573065609967408,
0.10091308492904062
],
[
-1.0887223220854008,
1.5392369897036244,
1.4213930783512123
],
[
0.15398845526625393,
-0.017861061260307617,
-0.4466274286059302
],
[
1.160003198128357,
-0.3326108912165577,
-0.05251393141506556
],
[
-1.329924896800636,
-1.2617050867154718,
-1.8872815178365228
],
[
-0.236594310165177,
-0.18168769518268182,
0.3674591826611882
],
[
1.287827609128074,
1.1712079053792348,
1.4725447207054625
],
[
1.6519686870790844,
0.7707268050805995,
-3.490428265375833
],
[
-1.3863683700487086,
-0.9180983764528522,
2.0095639300650032
],
[
0.5954050939282199,
0.40474223463945785,
0.6705023940724795
],
[
0.4410225143890663,
0.42878440577341814,
0.14714967884605556
],
[
0.06444689154783649,
-0.25918637021106716,
0.14759093051841088
],
[
-0.25190367268154445,
0.36515171699137117,
-0.14779982960778135
],
[
1.237720832295526,
0.13208051667640242,
0.01864376140449671
],
[
-0.49245676059287286,
-0.2944036997518215,
-0.586745187334925
],
[
-0.30275431901042493,
-0.4984962950673179,
1.7399101886456056
],
[
0.23266628400637174,
0.022998592710816973,
-0.43930290989722665
],
[
-0.15038473440608707,
0.2768436481225769,
-0.04365857087823476
],
[
-0.390510965468267,
0.4200617714930598,
-0.37492075967901933
],
[
0.20765657122523604,
-0.520016985701518,
0.43138249448825267
],
[
0.43970476764603444,
-0.0001622261200614702,
0.016835597456840736
],
[
-0.38053945918404314,
0.9222249586532001,
0.44173710443403635
],
[
-0.20870556471419818,
0.014222760170780993,
-0.4806725651074971
],
[
1.1809647764139144,
-0.0649105708445531,
-0.37547041879215715
],
[
-0.21807646672836944,
-0.4251270376657042,
-0.04076960877363135
],
[
-0.1870474783496838,
-0.2553111042086245,
-0.26380728261334946
],
[
-0.6200438284414083,
0.59301400766915,
0.7902667843683633
],
[
-1.0786184269658914,
-0.06238688350138638,
0.36255357929604176
],
[
-0.002580599957036675,
-0.0001918565983034037,
-0.09998244736359145
],
[
0.34258548055081817,
-0.37925350078216497,
-0.2450936423695422
],
[
-0.2827789303348854,
-1.1201462211460422,
0.771722730924537
],
[
-0.5049444738102453,
0.27283529667336626,
-0.3408168248145309
],
[
0.0923933877233748,
1.042098545520061,
-0.43298193622054737
],
[
-0.10391556749386048,
0.1325606806307726,
1.5899907145177634
],
[
1.1553258819651233,
-0.5074517200339761,
-0.6061927812459973
],
[
0.439627544453636,
0.7300068189905223,
-0.6321220266259456
],
[
1.275164023280549,
-0.0644784132174071,
-0.3878027903701323
],
[
-0.7188424961576431,
0.30386936541782267,
0.0707786082797182
],
[
-2.79970227941247,
0.601723071631298,
-0.625295544309953
],
[
0.6107022793493415,
-0.3488867559051544,
-0.15214888937912585
],
[
0.7571841390807256,
1.3312639337320933,
-0.3603766874620626
],
[
-0.08246593123084717,
-0.12772186761262294,
-0.40881253825123015
],
[
-1.7300252962030975,
1.7392102600954256,
0.33888109661033133
],
[
0.007066154761817998,
-0.16051897022101388,
0.10679485867187083
],
[
0.5858965757715077,
0.024596320125792104,
-0.033667417973301285
],
[
0.1520220897625295,
-0.3922559228084656,
-0.39420187433039455
],
[
0.48789375674118896,
-0.21211017442054755,
0.5223500491221683
],
[
0.4576806663976421,
0.10380271915487882,
0.21184529062557056
],
[
0.23847658704380895,
-0.6432470779865145,
-0.18695898420119397
],
[
-0.1925085559011615,
0.22348261809715697,
-0.6909752449804849
],
[
0.8444775715565521,
-3.1462013042224513,
2.1335062504466626
],
[
-0.5048630165261814,
-0.2881887579619248,
-0.7452487843459845
],
[
1.2220206680164922,
2.5433418742262215,
0.0056018937530151825
],
[
-0.6107988335103718,
-0.3869216013353666,
-0.8326760179280315
],
[
0.8474957360431379,
-0.8539298247303818,
1.2100331544970198
],
[
-0.38784659253821574,
0.47231068033507967,
0.5721720996170505
],
[
-0.027050302782518795,
0.37702911963729613,
-0.18224503607009432
],
[
-0.24075779644725115,
-2.5825095786371226,
-0.5764399932661615
],
[
-0.19502338321703866,
-0.03155699811310245,
-0.03495888395971077
],
[
-0.009860374983700366,
0.8574917543438926,
-0.49502912910563707
],
[
-0.3213131890539414,
-0.1943570416806284,
-0.5604748254620524
],
[
-0.12507903249460992,
1.0406562196095324,
-1.4031560945141166
],
[
-0.06054496110822859,
-0.4463981046502098,
1.2412291010557965
],
[
0.0472728824098423,
-0.6772308990719527,
0.3505900689401813
],
[
-0.14225353960096837,
-0.23123821958325852,
0.21975177652603867
],
[
0.4773780417844479,
0.14718621557407047,
-0.5583363697108327
],
[
0.13037332057658985,
0.06266068718870217,
0.056814114094833085
],
[
-0.02110147202110874,
0.31574980213328935,
-0.1231303217381381
],
[
0.7450182113876457,
-0.15235803609210913,
0.5194054370120065
],
[
-0.448832070611377,
0.5304193951679922,
0.5080530236366495
],
[
-0.10869814818279078,
-0.4290366362738938,
-0.40070121320018637
],
[
0.7551500743697112,
1.7994256613863746,
2.737659521983302
],
[
-0.9127003014234367,
-1.262972756344803,
-1.636609892358865
],
[
0.9417126730318268,
0.1185441800449177,
-1.491368420121184
],
[
-0.15296035195834268,
-0.28677699043790156,
-0.010250422990973646
],
[
0.5165611859357796,
0.385239826112378,
1.5489051053605083
],
[
-0.23821897413117765,
-0.3254715949702448,
-0.012807261965733844
],
[
-0.9643122896796158,
0.19482638094563806,
-0.8058435259638062
],
[
0.06504950401817772,
0.03515287393067849,
0.5480548577113262
],
[
0.29605602137057735,
-0.44195277371624975,
0.10127125751872496
],
[
-0.06882672195449732,
-0.42019395896408895,
-1.3457443748439708
],
[
0.8829669641423311,
0.8691263062541044,
0.9991807229921816
],
[
-0.24325688469745177,
0.15725297803621124,
-0.03733919178877648
],
[
-0.17875198391688857,
-0.8178531922726411,
0.5059394935150281
],
[
-0.19714430939338154,
-0.2498810503583532,
-0.01138126288681989
],
[
0.1286099656183002,
1.0157075827843285,
-1.6029716885295995
],
[
-0.05841436672643128,
0.31769299714181404,
1.8184801623360773
],
[
-0.8249099400583105,
0.3334853508755596,
0.594001038110996
],
[
0.012734327287772731,
0.023612669338090267,
-0.16009109022375093
],
[
0.43042306183411255,
-0.6569683812933612,
-0.9266662051581179
],
[
-0.16614182218354503,
-0.6608614163308778,
0.15946145140481027
],
[
0.4879425086603902,
-0.23742666836772197,
-0.11901885546272677
],
[
-0.11334746927208256,
0.6029005817753146,
0.2607254244354965
],
[
-0.3681491436806677,
-0.596743099548147,
-0.40592821840908244
],
[
0.21477801952345557,
0.39171925168987726,
-0.2282692532826049
],
[
0.10859300066605404,
-2.9679233589769387,
1.8455071776144365
],
[
-0.14477519969587627,
1.2157695160352129,
0.19560753004082376
],
[
-0.6777579455233043,
-0.3938428990048225,
-0.11116277593373021
],
[
0.3235851248170265,
1.3961224600797362,
-0.33799826400784977
],
[
-0.10437267524085221,
-0.5437578859751095,
0.6813996643629155
],
[
-0.3613215402555709,
0.3126252166371009,
-2.432234791836267
],
[
-0.3152824220880734,
-0.2240205137281164,
-0.24461567165288559
],
[
0.8765024395198189,
0.6627088136549036,
0.8785466676835135
],
[
0.16191909671409585,
0.23951743072265677,
0.17899576800314226
],
[
-1.1487713611256125,
-0.2911302788586343,
-0.44518864833900057
],
[
0.14765494802517182,
-0.49070597729492643,
-0.8247342606289986
],
[
0.21886318055199716,
0.5058307894701379,
-0.22581144742614176
],
[
1.5295532737591329,
-0.1118387067625755,
-0.6828658628224032
],
[
0.4880714987935615,
-0.3337343268942667,
0.863893698220826
],
[
-0.37303196567343455,
0.21314824525915954,
0.13540994948658225
],
[
-0.10379724694514932,
1.264880968395455,
1.8418930701682243
],
[
-0.29320496744784447,
-0.44892531586786666,
-0.49737042941283693
],
[
0.08409470955841471,
0.11322811469070249,
-0.2642088981808217
],
[
0.75618599006655,
-0.0034038668355108933,
0.31324435458217476
],
[
-0.7731860096023043,
-0.14811025982068593,
-0.12660388781781182
],
[
-0.5550332149361366,
-0.21260509510955872,
-0.5613176546059395
],
[
-0.00546627764734694,
0.18017238833483593,
0.6087500528817953
],
[
-0.863506077469186,
-0.02414183555641312,
-0.36788743817557834
],
[
-0.3012377441119903,
-0.20225006610843022,
-0.14583532808399957
]
] |
[] | null | null | null | null | null | null | 3.93778
| 1.084656
| null |
CO_8092014818874461035127644
|
8092014818874461035127644107177915735723868175441794051448263158533239529619562577445289539372117706832974041029807263182467776876143054198372541400991883
|
3731084625614753394498512748318607545372191996832589068943417501523636558818941165559706294729054622634867206145309531772033868180309285967620894848958436
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3057931278,
-16.5906613142,
-14.2074573229
],
[
16.0826017034,
-15.8585767082,
-14.0556810811
],
[
14.7126878688,
-17.5194860929,
-14.2877397443
],
[
13.6426186086,
-16.665132027,
-13.4498735163
],
[
13.5147515344,
-16.1722674309,
-15.4387673169
],
[
14.243030938,
-16.198487197,
-16.266754915
],
[
12.3870958632,
-17.1571296119,
-15.7999950043
],
[
12.9188477444,
-18.0682274632,
-16.1520464453
],
[
11.7517110785,
-17.4382531184,
-14.9227671212
],
[
11.3720807675,
-16.7605682456,
-16.8240367137
],
[
10.294677064,
-15.9699333468,
-16.3998138216
],
[
10.2663250926,
-15.6273795835,
-15.3638225416
],
[
9.2281574263,
-15.7672971996,
-17.2320030549
],
[
8.2686635912,
-15.3149972966,
-16.9348321771
],
[
9.2308098609,
-16.3099015787,
-18.48530529
],
[
8.0827060164,
-15.9885887001,
-19.1820160295
],
[
7.9115765949,
-16.6146067943,
-19.8993301868
],
[
11.3820462566,
-17.1803370186,
-18.1084994585
],
[
12.26426738,
-17.7905002911,
-18.3473268441
],
[
10.324408624,
-16.9953226623,
-18.9860053164
],
[
10.3304207266,
-17.3303992889,
-19.9988551806
],
[
13.0128281498,
-14.786534075,
-15.1979955751
],
[
12.0735888307,
-14.55880468,
-14.4468364439
],
[
13.6650713892,
-13.8288145119,
-15.898026466
],
[
14.4934521441,
-14.1274200117,
-16.3940158728
],
[
13.8077308076,
-12.3231965514,
-15.6833916706
],
[
14.0585796109,
-11.9363425584,
-16.6655322529
],
[
12.5209859966,
-11.6694540942,
-15.2279150189
],
[
12.1364605927,
-12.0361773571,
-14.2639071265
],
[
12.8159911728,
-10.5753087936,
-15.1018478424
],
[
11.4195295069,
-11.7332303496,
-16.3555486996
],
[
10.2265344647,
-12.3671569631,
-16.2915604942
],
[
10.0183821841,
-12.8857068207,
-15.3542390289
],
[
9.3433212675,
-12.3228955384,
-17.3681558768
],
[
8.3977938453,
-12.8393018692,
-17.3312666666
],
[
9.7387017375,
-11.7512640907,
-18.5583400701
],
[
8.9617997149,
-11.7099744221,
-19.6863072953
],
[
8.1252344061,
-12.137805716,
-19.471364906
],
[
11.8083300689,
-11.1435956127,
-17.5540568861
],
[
12.7364447849,
-10.6027911207,
-17.5425221993
],
[
10.9499686407,
-11.0994180603,
-18.682329471
],
[
11.2121331636,
-10.5847013542,
-19.6082747859
],
[
15.0498276292,
-12.1754520271,
-14.7409638629
],
[
15.0614865521,
-12.1024318372,
-13.5323388548
],
[
16.1346437564,
-12.3850503364,
-15.5320992408
],
[
16.1087398414,
-12.197331419,
-16.5363156816
],
[
17.4763190567,
-12.7584521804,
-15.0268275956
],
[
17.389516012,
-12.8493196509,
-13.9496848622
],
[
18.0349452773,
-14.0911085602,
-15.7297511988
],
[
18.298090768,
-13.8914643926,
-16.7513105808
],
[
18.8526784929,
-14.3022368439,
-15.0724388717
],
[
17.0193547897,
-15.1319511413,
-15.4805954896
],
[
16.9308756398,
-15.3583798973,
-14.1812728176
],
[
16.3041187179,
-15.6896554019,
-16.3445313047
],
[
18.5019175099,
-11.7172148017,
-15.3236213587
],
[
19.0265399575,
-11.5526464793,
-16.471252354
],
[
18.9237386866,
-11.0152991712,
-14.2935612932
],
[
18.2162142308,
-10.8067206518,
-13.022517631
],
[
17.1326328742,
-10.8219714848,
-13.1734402804
],
[
18.5409155845,
-11.5649236144,
-12.2800944899
],
[
20.101818386,
-10.1767332877,
-14.4700961802
],
[
20.0200345641,
-9.4248574402,
-15.248901744
],
[
20.1923847569,
-9.4065069134,
-13.165563183
],
[
20.5802925238,
-8.3926072665,
-13.2293421176
],
[
20.8108996254,
-9.9909433578,
-12.4589098605
],
[
18.7160709927,
-9.3912606145,
-12.6938427029
],
[
18.1774270235,
-8.665303088,
-13.3548422051
],
[
18.4814599335,
-9.1107322768,
-11.6611349701
],
[
21.4484034173,
-11.0036107021,
-14.7142380524
],
[
21.7678811465,
-11.9878976443,
-14.0336028971
],
[
22.2166564284,
-10.2879991898,
-15.5697269272
],
[
21.8110873645,
-9.334657234,
-15.8820698508
],
[
23.6250909064,
-10.5009604603,
-16.0558216902
],
[
23.7679413151,
-11.3885125535,
-16.7407435292
],
[
23.958363529,
-9.2475398122,
-16.9431987269
],
[
24.9873457979,
-9.3613677337,
-17.2884038248
],
[
23.2509329658,
-9.277430656,
-17.7827877196
],
[
23.7223538011,
-7.8531236647,
-16.3038913546
],
[
24.0760456646,
-7.9314169897,
-15.2464199305
],
[
24.4582975306,
-7.2266045472,
-16.7625723785
],
[
22.2526329085,
-7.1895393003,
-16.3404697692
],
[
21.2022082364,
-7.912826645,
-16.1510251004
],
[
22.2475778145,
-5.9624543337,
-16.3105226262
],
[
24.7378651221,
-10.7178394484,
-14.9764097877
],
[
25.8749825414,
-11.058304752,
-15.3076001538
],
[
24.3675421825,
-10.4416763888,
-13.6989146644
],
[
23.3685641945,
-10.1879055288,
-13.6480261251
],
[
24.9877608329,
-10.1932176602,
-12.449979704
],
[
25.9580155991,
-9.6780309741,
-12.5061100412
],
[
24.0920485419,
-9.3054315879,
-11.6083672777
],
[
24.661275376,
-9.0632689095,
-10.7055122452
],
[
22.9000936392,
-10.0594285546,
-11.2595108885
],
[
22.408541242,
-9.4936810801,
-10.6296172031
],
[
23.6291279045,
-7.9661149873,
-12.2543398803
],
[
23.0712753214,
-8.0978053596,
-13.1985268741
],
[
22.9854366199,
-7.3661483147,
-11.5688615309
],
[
24.5502589062,
-7.3783262187,
-12.3445604092
],
[
25.1965909446,
-11.3318944946,
-11.5587211532
],
[
25.9219735807,
-11.1915329382,
-10.5605776178
],
[
24.5138206845,
-12.4966896537,
-11.8365612462
],
[
23.8718866867,
-12.4632867187,
-12.5994695113
],
[
24.5838581613,
-13.6171075727,
-10.9978064155
],
[
24.059891433,
-13.5224736132,
-10.0555445999
],
[
25.6186844937,
-13.8731836893,
-10.7122390048
],
[
24.0331626222,
-14.8162841729,
-11.6611901787
],
[
23.6389329088,
-14.8025743059,
-12.820714049
],
[
24.0989813328,
-15.9964467787,
-10.8982747815
],
[
24.2366576043,
-15.8950958476,
-9.884428251
],
[
23.3562747903,
-17.1974683426,
-11.3159235418
],
[
22.8867560473,
-16.8726759433,
-12.3042558202
],
[
24.2778808852,
-18.3631842404,
-11.6917682541
],
[
24.8545633972,
-18.6379178686,
-10.8038016707
],
[
25.2769972185,
-17.9419468462,
-12.5781689709
],
[
24.8330770739,
-17.5352914288,
-13.3419141324
],
[
23.4737680042,
-19.5899611104,
-12.1902650893
],
[
22.6538037201,
-19.3062953745,
-12.9103056911
],
[
24.1315848982,
-20.3349809268,
-12.6997674876
],
[
23.0106574669,
-20.0140906641,
-11.2903909773
],
[
22.358701797,
-17.5192973068,
-10.192376163
],
[
22.6229774518,
-17.0194773952,
-9.0662958913
],
[
21.2738431071,
-18.2777997886,
-10.4549174738
],
[
21.1885502005,
-18.5078570117,
-11.439231534
],
[
19.9932733181,
-18.1887117361,
-9.7947843639
],
[
20.250645321,
-17.8740215125,
-8.7710309367
],
[
19.1895552607,
-17.0628191192,
-10.4310828171
],
[
18.9193786648,
-17.3635024312,
-11.4712082921
],
[
18.2289724579,
-16.8603249624,
-9.921045735
],
[
19.9461206673,
-15.7628032402,
-10.5423018918
],
[
20.2676134986,
-15.2480999677,
-11.7909901546
],
[
20.1966797819,
-15.7248429326,
-12.7599006943
],
[
20.8918651983,
-14.0049612036,
-11.6334297483
],
[
21.2863475758,
-13.4030005882,
-12.3620116759
],
[
20.9818611346,
-13.7569216568,
-10.261204714
],
[
20.4031738343,
-14.8165799918,
-9.5773463488
],
[
20.3737103247,
-14.6403642769,
-8.1587174654
],
[
19.9674212336,
-15.422309161,
-7.5150406187
],
[
20.7155751198,
-13.4129358239,
-7.56126245
],
[
20.6149161,
-13.174435916,
-6.5074335928
],
[
21.4804981096,
-12.5755532034,
-9.6864029834
],
[
22.0550735096,
-11.9590148203,
-10.3722787867
],
[
21.34054755,
-12.3971721832,
-8.3207248075
],
[
21.6832737827,
-11.5323166554,
-7.7747969862
],
[
19.5417034752,
-19.6474012968,
-9.8346139479
],
[
19.3632088794,
-20.2801851355,
-10.8863241619
],
[
18.7586259495,
-22.0680177473,
-7.0526658324
],
[
18.5497281953,
-23.2777516285,
-6.7435760786
],
[
18.5333364388,
-20.9913627169,
-6.4470593361
],
[
19.6462460455,
-20.3259568168,
-8.6047300599
],
[
19.6282959635,
-19.8430028388,
-7.7040695675
],
[
19.4517020539,
-21.8132595657,
-8.4691414693
],
[
18.8694646831,
-22.2202629639,
-9.3078945327
],
[
20.8638505699,
-22.4741139624,
-8.3163932154
],
[
21.3427876816,
-21.8886839967,
-7.4905557786
],
[
20.6479012187,
-23.4922521354,
-7.9158225927
],
[
21.7042611123,
-22.5757192481,
-9.5975999634
],
[
21.2713467765,
-22.89881423,
-10.9310331264
],
[
20.2261801591,
-23.0584447549,
-11.1458326676
],
[
22.1662293649,
-23.1087917468,
-12.0013795258
],
[
21.8270230398,
-23.1642615352,
-13.0137475434
],
[
23.5273856479,
-22.8766488767,
-11.7979837053
],
[
24.2614658857,
-22.8973719098,
-12.9762697766
],
[
25.2028670252,
-22.6993507818,
-12.7647961635
],
[
23.1178621591,
-22.42058857,
-9.4771242157
],
[
23.5428357014,
-22.1780524893,
-8.5220125005
],
[
24.0416200947,
-22.5542379997,
-10.5299398128
],
[
25.0989566744,
-22.3091265928,
-10.3671145484
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_93623",
"chig_aimd_val_162778"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886064072918218918084967
|
4886064072918218918084967869914716341240796910197641764666669067683583922027109388962750992524126310625012845504461244826969293600142323576043763011326466
| 2025-04-16T20:07:31
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.42483
|
[
[
-1.3238735226521319,
-0.5865343943330872,
1.161440133463314
],
[
0.03242003987452849,
-0.02462347981018303,
0.12468083467722235
],
[
2.779296646070222,
1.4485508443394184,
0.5656474840907806
],
[
1.1542108709325274,
0.5531193565228848,
-0.6097163237572434
],
[
0.7166067705859406,
0.344381646998376,
0.8722776786386951
],
[
-0.357233862173822,
0.5635225632829695,
-0.13575556130047775
],
[
0.8231933315400721,
-1.0133419990362407,
-1.1514386375105528
],
[
0.36011831263062266,
0.38491132753915325,
0.10117908439084461
],
[
0.07875870097938222,
-0.10754054860992818,
0.000619608702052047
],
[
0.9594784128068911,
-1.165773024229083,
1.7974941781583949
],
[
-1.5133803905609455,
1.4522223378776176,
-0.7565744924670971
],
[
0.41720461677758025,
0.09519740948650314,
0.42873361027912643
],
[
0.3674960785794987,
-0.8808710234606358,
2.0000241705159962
],
[
-0.9427318428417062,
0.9250824426264506,
-1.8751817246960367
],
[
0.07108466834402727,
-0.032236961669356544,
-0.9553276777803079
],
[
0.5991734627218045,
-1.0413553508661022,
0.09918570614421379
],
[
-0.3200128031751932,
0.22095300411411414,
-0.24937262193731952
],
[
-1.1855309748823175,
1.1722751495448036,
-0.7572415768743458
],
[
0.8834138159179303,
-0.7401132502112093,
0.5767125887679377
],
[
0.2828585127544523,
0.16901037574863015,
0.08412024744419858
],
[
0.06099456395495479,
-0.18179034469418157,
0.5653367327835209
],
[
0.40501832408319965,
0.21173227629713415,
-0.39574147278254446
],
[
-0.5284934331302368,
-0.49814038374381225,
-0.06555672969594913
],
[
-0.8206719653281332,
-0.21964158673947157,
-0.15284146269166363
],
[
-0.6892233269677412,
-0.12335337074824124,
0.08464586257664525
],
[
1.9445154002144451,
0.5286904626130234,
0.025531099264194182
],
[
-0.06926424566696732,
-0.38810207479932135,
-0.0014231391622427922
],
[
0.4562145005918176,
1.074882534961527,
0.9007623888184094
],
[
0.4176676538855867,
-0.2639143022734447,
-0.8932453277844746
],
[
-0.8422096521940442,
-1.2332131301436593,
0.11862386586775146
],
[
-0.943054221574214,
-0.996621456761788,
1.2965444664311794
],
[
0.15214308791162542,
-0.284399022788034,
0.6901910835848662
],
[
0.4370304707235001,
0.3528039056729657,
-0.7403080293123718
],
[
-0.767189207888472,
-0.03791763238491227,
-0.3367796129693029
],
[
-0.24724751064980613,
-0.1270241105310475,
-0.0017792300808962646
],
[
3.0967379106799244,
0.20104279215038012,
0.6877173182504999
],
[
-2.533294238647317,
0.19010365442140698,
-0.9959973119216857
],
[
0.022620792548393262,
0.2435988284165112,
-0.834000556633015
],
[
0.31364163265471473,
0.3574451504228855,
0.40049912239959923
],
[
0.33934545347055994,
-0.131592921292509,
-0.025596588906939027
],
[
0.4591799103643179,
-0.36032346743327615,
0.8895957802291041
],
[
-0.8262739760901083,
0.26303810380687587,
-0.48564501596355103
],
[
-0.6139227985869589,
0.8135700058245844,
-1.1592534781840294
],
[
-0.6821166054716382,
0.26154717019749196,
1.0262300760973282
],
[
0.7092443110417033,
-0.6308961210318847,
0.1075524127742348
],
[
-0.2476381246539087,
0.058388975782131945,
0.10650750099317631
],
[
0.34930459762211297,
-0.2919258935266305,
-0.5527082169703039
],
[
-0.2611584664326883,
-0.06564622794458327,
0.08136549461660594
],
[
0.6745099373435252,
0.024219202969157604,
0.3314968298613341
],
[
0.31095809474548647,
0.22258704512373878,
0.22890390715998982
],
[
-0.019347257367384674,
0.038043248306216554,
-0.22937551585459393
],
[
3.3033772577093816,
0.593644944471204,
-2.4125212283959154
],
[
-4.028101685435894,
-0.4171624472926583,
1.5074923799684385
],
[
-2.964845941697285,
-1.1911037932693656,
0.26568882206342015
],
[
0.7280058514883293,
0.9294036896401395,
1.7677059038100447
],
[
0.09713883303379765,
-0.3578037964906866,
0.44422194208137616
],
[
-1.2210734995340333,
-1.2144319784511255,
-1.21095035508005
],
[
0.4917640049640487,
0.758879432920291,
-0.7890732276700081
],
[
-0.3823037039546558,
-0.20993000089341385,
0.03883813915134457
],
[
0.18495744798103303,
0.4865121965767914,
-0.04707408962924129
],
[
1.4375183742775202,
-0.429301936403077,
-0.8877829304807747
],
[
0.42125349958627417,
0.48207468075289744,
0.045758903477634366
],
[
-0.4096514407921139,
-0.3568220505000065,
-0.02118923146217593
],
[
-0.3469827888307225,
0.3169082779127819,
-0.06422280306278721
],
[
0.0513879950109809,
-0.2049701679570594,
-0.4389718561748542
],
[
-0.10048224433297821,
0.4760955147383475,
1.1550134326673756
],
[
-0.4564931751172318,
-0.8986946663440215,
-0.2003278374728373
],
[
-0.010733389718104332,
0.1270888790720627,
0.37152953525345533
],
[
1.2232413354187435,
1.59731561690701,
-1.4664648263032662
],
[
-0.20849501933597325,
-0.8766301207853225,
0.593995789034632
],
[
0.15158919198568366,
-1.4780085166744041,
0.6210872572019285
],
[
0.00561480011340654,
0.21787705897044427,
-0.054890990204639965
],
[
-1.5495455062826213,
0.45325126773019936,
-0.3714976108553716
],
[
0.25726420416166207,
0.923684770600388,
0.09535870769830118
],
[
-0.46016689726794624,
-0.9791340268795653,
-0.07403790918469745
],
[
0.3784370857306917,
0.22864085741243087,
0.13048418520553032
],
[
0.003483773070571448,
0.0051285897890617485,
0.7439520883311812
],
[
-0.15234824815655618,
0.4776609612860819,
0.3079548012813631
],
[
-0.4515629481688718,
-0.02006036439181645,
0.01085135923993577
],
[
0.202661657370019,
-0.2457835489662496,
-0.368894779195953
],
[
1.8821704059207047,
-1.792172556239153,
-1.1570427027321726
],
[
-0.3038186080194714,
-0.2260086020813041,
0.37150031566714237
],
[
-1.1153247254539587,
1.7101788024208782,
0.7061910874053637
],
[
0.3142267645306739,
-0.39915417243395884,
-1.9845927350007848
],
[
1.0729996812015112,
-1.1385793119999383,
-0.15417009126796657
],
[
-1.4107575135658654,
1.1033646736652618,
0.3299522217930171
],
[
-0.37886908553179877,
0.3230191143820267,
-0.09861905079936516
],
[
0.33830375263305235,
-1.0093264855502284,
-0.48297110816383687
],
[
0.2282398976393618,
0.11167780583701342,
0.5925702770395279
],
[
1.7490364766262494,
-0.0632752400152309,
0.9644891909001604
],
[
-0.0500835464722992,
0.07701300076834518,
-0.060179490424812514
],
[
-1.1101275003859277,
0.5430513396158483,
0.4163571644192076
],
[
-0.3707700355369906,
0.15247874580051324,
0.030727905276880418
],
[
0.45789537783906736,
-0.47986624003796163,
-1.2790042981617027
],
[
0.038705513577000396,
0.235539901610396,
1.34689113612178
],
[
-0.0015656914502086448,
-0.44276498732972086,
-0.7350125602562384
],
[
-0.8665670917253442,
0.17934594044533544,
0.40331930772602603
],
[
0.5720441081417462,
-0.5719755517757964,
1.332015980249926
],
[
-1.3568729092619507,
-0.5609456749589865,
-0.7695166004562747
],
[
2.4837588410562312,
1.1139065986290215,
0.5639081513440732
],
[
-1.004533371333768,
-0.2854475727314039,
-0.8641389734910336
],
[
0.6800986907182291,
-0.5404518658414651,
0.6431354106216863
],
[
-1.0334790070179332,
0.20506529079918479,
-0.45066385404210213
],
[
0.7890052726756893,
0.14793802263170608,
-0.25031989654418396
],
[
0.056612145745483025,
1.1406569230920076,
-1.2267675528092359
],
[
0.009276489389221109,
-0.282374242601931,
0.004716122320842992
],
[
-0.23289862298366357,
-0.37511060807703417,
1.1586634428163085
],
[
-0.05155785664596081,
0.20405651845990527,
0.017296256289708645
],
[
-0.6997602640844427,
-0.7045962716086933,
0.15144314031347506
],
[
1.0323146535790595,
-0.000026427698106865463,
-0.38238750958133366
],
[
0.060342399550663194,
-0.3870290944735787,
-0.5546104425160304
],
[
0.44762135441299483,
0.24953939780112427,
0.1621030756161452
],
[
0.472464721270225,
-0.33460026122602715,
0.3590377702607038
],
[
-0.21922153273682923,
-0.3084004992941948,
-0.34211054662484186
],
[
-0.5319179452443243,
0.5534926341529511,
0.37504817427293985
],
[
-0.02865202755010091,
-0.27394808725686254,
0.392531323804141
],
[
-0.0970072251652908,
0.33977285998970613,
-0.5483308709631871
],
[
-0.15301677476726422,
0.03987482493040789,
-0.19171875358522003
],
[
-0.5024761317051135,
1.7188546548863834,
0.7797244240224271
],
[
0.06575709529466234,
-1.1697591167645254,
-0.13000901998277284
],
[
1.1784924396773142,
-1.6720515444025885,
0.7871221604075065
],
[
0.12603163781199658,
0.28369948880295115,
0.15319392089028286
],
[
-0.31114921663636724,
1.0584479027200324,
-0.6406876212764188
],
[
-0.4400778167004583,
-0.08026336545415402,
-0.6910687188126172
],
[
-0.6224513694256072,
-0.06219222413032247,
-0.45026573785887264
],
[
-0.3824830596422196,
0.3032801409494054,
0.16081974855529563
],
[
0.11682381635540795,
-0.14561361787408883,
-0.08884727064628292
],
[
-0.685504771337413,
-0.3323272424497783,
1.2698676290372908
],
[
0.45353667979479306,
-0.30648541092629467,
0.28179428088931646
],
[
-0.11505503816788365,
-0.3999198518561897,
0.41530497087124896
],
[
0.18763090951401645,
1.0711400877342692,
0.08338988840102735
],
[
-0.27453575523399915,
-1.1245480601217197,
-0.21687810177810374
],
[
-0.8724740060677224,
-1.6112724701346994,
-1.2979804221562397
],
[
1.3779595374719833,
1.4769709682944039,
0.0874447631569238
],
[
-0.19484834325529832,
-0.43093915298145063,
1.5096765916652581
],
[
0.0771668049644321,
-0.18180346602452252,
-0.15584621740721652
],
[
-0.6813993378262833,
-0.16830385115847768,
-0.5473585428332101
],
[
0.3982796474676305,
0.6491858187659867,
0.3499941042114458
],
[
0.30301100945707,
0.03720491176216204,
0.6659223014703723
],
[
-0.21756811722035524,
-0.32397444083801574,
-0.15119791402376206
],
[
0.29113286938258376,
0.8857273742170783,
-1.2195644894009134
],
[
0.2101629929439703,
0.00578495563135551,
-0.06575798782812395
],
[
-0.29566719243339795,
0.8189828321463637,
-2.0363935675548346
],
[
0.7185322781935495,
-0.3284272222494693,
1.1230605524258364
],
[
0.3499693989940743,
0.6997909503644624,
1.5903932498300832
],
[
-0.7668500859901433,
-0.8867984225344132,
-1.0483518961813312
],
[
0.34113585110428063,
-0.06206061354067702,
-0.7594909516772781
],
[
-0.4490597373936885,
-0.21023733989286605,
1.3201686761180826
],
[
0.24380542270148542,
0.16617445407766546,
0.20060217994559637
],
[
-0.29273864864668353,
0.13795492973931303,
0.08132808440309965
],
[
-0.3961031311507785,
0.15060313571145725,
-0.14077789606939153
],
[
1.17081885330869,
1.2793868194996019,
-0.12030333628634379
],
[
0.08893152526083017,
-0.2199941292933875,
-0.23341182428180593
],
[
0.4306061890197793,
-0.2895811428156828,
-0.655816487948148
],
[
-0.558884766215659,
-0.02088680411790111,
0.17060211665867991
],
[
-2.498939983521652,
-1.1869382008260132,
0.2270849838302998
],
[
0.6517383964376955,
0.13271629710516875,
0.03000875460361263
],
[
0.2661127781788184,
0.3673807784946362,
0.5033493532460513
],
[
-0.23987367402507198,
0.482770143914631,
-0.042605471191121534
],
[
0.3734480359291629,
1.6844326869477353,
-0.292667324882775
],
[
-0.8360132576848617,
-0.403028230250862,
0.10973705713209231
],
[
0.2963263175102346,
0.17230190581921664,
-0.142207998625318
],
[
1.200539676073363,
-0.7456249545463854,
0.5778792007518517
],
[
-0.11661020697511668,
0.12602446489064056,
-0.23518593862212964
],
[
0.014801862003597167,
-1.614365389740971,
-0.1511651460727115
],
[
-0.39267192775686754,
0.02300005396224648,
0.2645767090434359
]
] |
[] | null | null | null | null | null | null | 4.32113
| 1.128151
| null |
CO_9932832802332649228682031
|
9932832802332649228682031689612687091939389215214135055992903206465502644312130177483513799143511727636387704962031171914875583533329204552894390448697382
|
7101885468725968458584964166787840832233301001950768089502117010353911492628743747505071504558084409737995326119400698302288382950437599844856561505486944
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.7882876603,
-15.3622697598,
-19.3736143103
],
[
12.2329344608,
-16.0022084423,
-19.9392532117
],
[
14.6126015714,
-15.9705339836,
-17.8708419217
],
[
13.6452886827,
-15.2213009605,
-19.8487888162
],
[
12.0531213644,
-14.0942779809,
-19.2408301884
],
[
11.6919218389,
-13.8073156179,
-20.2288850176
],
[
10.8627911788,
-14.2335194517,
-18.2097795062
],
[
10.3129320325,
-15.1636530716,
-18.4901810332
],
[
11.3101532481,
-14.4184365584,
-17.2306032652
],
[
9.8771076442,
-13.1064131163,
-18.1171389778
],
[
9.2165453618,
-12.5417118042,
-19.1679167434
],
[
9.2707740217,
-12.8903863383,
-20.207542252
],
[
8.336908228,
-11.4703546376,
-18.9050831574
],
[
7.8453851288,
-10.9776660555,
-19.6698485568
],
[
8.0578480852,
-11.043240847,
-17.58625141
],
[
7.2624912598,
-9.9466347399,
-17.2472596315
],
[
7.02502116,
-9.5099922467,
-18.0705797846
],
[
9.5788945207,
-12.7185900432,
-16.7961154004
],
[
9.989929082,
-13.1688569283,
-15.9329413173
],
[
8.650759936,
-11.7169989092,
-16.5422133613
],
[
8.4149976398,
-11.3421399007,
-15.5624604683
],
[
13.1567180532,
-13.0392174354,
-18.8059362806
],
[
14.3502819438,
-13.2088276009,
-19.0592491134
],
[
12.7490745273,
-11.8727728215,
-18.2260579584
],
[
11.8034796641,
-11.7779169228,
-17.9130856139
],
[
13.6552777027,
-10.901017462,
-17.6764619639
],
[
14.5049380346,
-10.812841932,
-18.3687267037
],
[
13.1019578748,
-9.4510678672,
-17.5543568958
],
[
12.6198144535,
-9.3188787966,
-16.5435298836
],
[
13.9716185978,
-8.7044885994,
-17.5717260258
],
[
12.1094018863,
-9.0309591095,
-18.6226899694
],
[
12.4116471323,
-8.6479890236,
-19.9186422458
],
[
13.4634992475,
-8.6402937604,
-20.1304245514
],
[
11.4057736282,
-8.3660328595,
-20.8181430436
],
[
11.6876681777,
-8.029389962,
-21.818039794
],
[
10.0298605858,
-8.5141750644,
-20.4559857413
],
[
9.0607305796,
-8.3210749147,
-21.3190347961
],
[
9.4607157412,
-7.9640826635,
-22.1074493775
],
[
10.7581131215,
-9.1287207312,
-18.2778913135
],
[
10.4382600127,
-9.3789783731,
-17.2647020609
],
[
9.735960206,
-8.8339674456,
-19.1582840448
],
[
8.7726091889,
-8.9252298275,
-18.7130978998
],
[
14.1880776531,
-11.4855368412,
-16.3075839836
],
[
13.5580582862,
-11.3125019301,
-15.2853042935
],
[
15.2971284336,
-12.2336894047,
-16.3910186652
],
[
15.8319187879,
-12.3056059115,
-17.2544332477
],
[
15.8558325628,
-12.8992666696,
-15.2152823085
],
[
15.1612556079,
-12.748597825,
-14.3975531707
],
[
16.114034419,
-14.409500558,
-15.4921665195
],
[
17.0052740949,
-14.5319897418,
-16.1093869465
],
[
16.2792460838,
-14.9170623068,
-14.528884405
],
[
15.0385303754,
-15.1082141352,
-16.2682753132
],
[
13.9089833226,
-15.2322598576,
-15.9920686179
],
[
15.5222978692,
-15.537762799,
-17.4982362765
],
[
17.2287974262,
-12.2642125868,
-14.9296929059
],
[
17.9005638189,
-11.813720011,
-15.8493615615
],
[
17.6362174416,
-12.1855627245,
-13.5703553397
],
[
16.7879699924,
-12.4200961823,
-12.3504257367
],
[
15.8264625244,
-11.9371308548,
-12.5060683378
],
[
16.6594033407,
-13.4968504826,
-12.1139903316
],
[
18.9175839614,
-11.629985225,
-13.1810584528
],
[
18.8834059821,
-10.5749742706,
-13.4384910855
],
[
19.0465967706,
-11.8528662489,
-11.6752359246
],
[
19.818840288,
-11.2357098881,
-11.2038177978
],
[
19.3233482328,
-12.8835675519,
-11.4378578091
],
[
17.5909159227,
-11.6397792294,
-11.2990542476
],
[
17.4220072117,
-10.5312565682,
-11.3004926779
],
[
17.3443530513,
-12.0301488243,
-10.3153220524
],
[
20.1467777827,
-12.3077033733,
-13.826620954
],
[
20.4188935433,
-13.4844709364,
-13.7196556479
],
[
21.0546678698,
-11.4166604113,
-14.4214230295
],
[
20.7166084824,
-10.5482818494,
-14.800608853
],
[
22.4391145501,
-11.9009567085,
-14.8276215437
],
[
22.3013477824,
-12.8627513277,
-15.3878667203
],
[
23.151353243,
-10.7296527568,
-15.6979190038
],
[
24.2184781812,
-10.9212461449,
-15.6519412114
],
[
22.8990930406,
-10.893312813,
-16.7737506346
],
[
22.7798239465,
-9.2842255558,
-15.3571909091
],
[
21.730662193,
-9.1153433758,
-15.5952943394
],
[
22.8566607366,
-9.0231149062,
-14.2778917855
],
[
23.4656545314,
-8.1388170236,
-16.2285870581
],
[
24.3874584276,
-8.5351506208,
-16.9927950303
],
[
23.0102581411,
-7.0145015583,
-16.096353056
],
[
23.1581135439,
-12.3722258563,
-13.5372698607
],
[
23.9392290724,
-13.3045946893,
-13.570263603
],
[
22.9012842834,
-11.7035477835,
-12.4343098447
],
[
22.207924158,
-10.9843093811,
-12.5193404751
],
[
23.7278110939,
-11.6237638326,
-11.282072229
],
[
24.7525402281,
-11.6334659949,
-11.66971354
],
[
23.3399361761,
-10.3322702202,
-10.5702928601
],
[
23.5765435883,
-10.4898440767,
-9.5043085708
],
[
21.9561223311,
-10.2519196147,
-10.7645049209
],
[
21.7122015875,
-9.3680232577,
-10.4667350357
],
[
24.0874831894,
-9.0698640514,
-11.0466517769
],
[
23.8113429401,
-8.8732284624,
-12.1326060953
],
[
23.9083868976,
-8.2115545376,
-10.355525671
],
[
25.1906435231,
-9.2743836983,
-11.0986953725
],
[
23.6684199171,
-12.8325287493,
-10.3194416782
],
[
24.6195824758,
-12.8906848204,
-9.528878172
],
[
22.5614310209,
-13.7144595587,
-10.3521353042
],
[
21.9295935763,
-13.4790952449,
-11.0773929
],
[
22.5407442473,
-14.9455348219,
-9.5818563574
],
[
21.7267451387,
-15.0803181015,
-8.8773930987
],
[
23.3192684251,
-14.8585316167,
-8.820048102
],
[
22.7568301881,
-16.3330819197,
-10.2551024191
],
[
22.4332695397,
-17.345898087,
-9.6712776831
],
[
23.3389321994,
-16.3144081636,
-11.5319933895
],
[
23.7686126434,
-15.4583676074,
-11.8642079031
],
[
23.6308112813,
-17.5696105915,
-12.2353957835
],
[
22.6472907151,
-18.1121781239,
-12.2025903069
],
[
24.065960814,
-17.2374366897,
-13.6834711225
],
[
24.7659718285,
-16.4061140581,
-13.6097865387
],
[
22.9450429872,
-16.7629818991,
-14.4545295332
],
[
22.7955849178,
-15.8599386213,
-14.1082421763
],
[
24.8199680824,
-18.3744119829,
-14.4371501466
],
[
25.1046563663,
-17.9793756208,
-15.429253973
],
[
25.6827614356,
-18.6994873131,
-13.837884585
],
[
24.192669452,
-19.2626402264,
-14.5298158013
],
[
24.7040490217,
-18.5043710202,
-11.5637342956
],
[
24.87797138,
-19.6329772571,
-11.9554854649
],
[
25.4272717246,
-17.8788032637,
-10.5820800799
],
[
24.9847315503,
-17.0856588753,
-10.1522352359
],
[
26.4811818853,
-18.6030509744,
-9.7337874405
],
[
26.2978141659,
-19.6787128255,
-9.6749083608
],
[
27.9225446949,
-18.3652328738,
-10.3192560553
],
[
28.4406818121,
-17.5381071416,
-9.836058358
],
[
28.5093249229,
-19.2439332161,
-10.0380159213
],
[
27.9801114947,
-18.2095097514,
-11.8398893495
],
[
28.223210123,
-17.0862640956,
-12.5815789934
],
[
28.3763628442,
-16.0311257094,
-12.3523957935
],
[
28.4168064009,
-17.4493888463,
-13.9039981541
],
[
28.7337654526,
-16.7105483901,
-14.5370983539
],
[
28.2654458268,
-18.8038706914,
-14.0171119652
],
[
27.8503725644,
-19.3201145015,
-12.7670718608
],
[
27.5139876911,
-20.657271076,
-12.6079784952
],
[
27.1405140548,
-20.9430447183,
-11.6241033589
],
[
27.5928185255,
-21.5499544359,
-13.6456766122
],
[
27.216058276,
-22.5884810297,
-13.6077570225
],
[
28.2712454886,
-19.6900917302,
-15.1260773578
],
[
28.58374624,
-19.2952406454,
-16.0903109987
],
[
27.9503627328,
-21.0402592759,
-14.8952360337
],
[
27.8926182229,
-21.7046560375,
-15.7540135872
],
[
26.3636834159,
-18.1389495118,
-8.2446328939
],
[
27.3505684251,
-17.6269532123,
-7.7357011019
],
[
23.6663498939,
-19.1853147615,
-5.9621025543
],
[
22.898851688,
-19.3256823119,
-6.9180056646
],
[
23.5708971569,
-19.5127458259,
-4.7523242056
],
[
25.1196503927,
-18.2035785798,
-7.7603440339
],
[
24.3536018012,
-18.6853981838,
-8.2577426869
],
[
24.8279485134,
-18.135872867,
-6.2985142194
],
[
25.7692946416,
-18.3089385839,
-5.7470334377
],
[
24.1321361563,
-16.8046699786,
-5.9124706134
],
[
23.1359515155,
-16.7849137977,
-6.3685829833
],
[
23.9287711526,
-16.7574227603,
-4.8141187119
],
[
24.807847187,
-15.4255798096,
-6.3284176367
],
[
23.9707871964,
-14.3130387434,
-6.2126891195
],
[
22.9008250638,
-14.5169485446,
-5.9807446735
],
[
24.2978251048,
-13.0141012028,
-6.4439313536
],
[
23.56910271,
-12.2397807844,
-6.3107929058
],
[
25.6174196154,
-12.7196296975,
-6.717187657
],
[
25.9852523316,
-11.3744796007,
-6.7708509103
],
[
26.875889631,
-11.3703484587,
-7.1320038142
],
[
26.0756415228,
-15.0658149007,
-6.7801950271
],
[
26.8254787609,
-15.8532183546,
-6.8731444312
],
[
26.5146251135,
-13.7250039292,
-6.9421121416
],
[
27.5420756883,
-13.5412899028,
-7.288931687
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_188210",
"chig_aimd_train_dir52_file5214_ix146_1035546"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886341085639389478429120
|
4886341085639389478429120313158353277789645923432391741061527429939268303429435282363459156636552356870960121981471147722993288117823079038266624140364240
| 2025-04-16T21:52:07
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.096947
|
[
[
2.81116740234874,
-0.8430110383970163,
2.8809049846333235
],
[
-0.6056347764007658,
0.3236576105071182,
-1.4353981882508773
],
[
-0.18747078139181747,
-0.23341507876357445,
0.05475253595140939
],
[
-2.55577525174798,
-0.476308253354286,
-0.13003221496822
],
[
0.12297194875033768,
1.8334581745259646,
-1.1179409423941626
],
[
0.46933137642887535,
0.04833292916380756,
-0.21843684616146036
],
[
-0.6671591868586941,
-0.03620751378224069,
-0.7315206972406019
],
[
-0.3873512908898002,
-0.033267946663047776,
-0.027671680224662425
],
[
-0.7781029573942844,
-0.027968243515248993,
0.9573646513884885
],
[
0.24227287744059303,
-0.2591368128348396,
0.08175710999971424
],
[
-0.3033895252789462,
0.2699908034158039,
0.5659162999310382
],
[
0.29312082439997994,
0.31126316975762147,
-0.024799763332264683
],
[
0.31229733032006174,
0.4330435836155855,
-1.3203865848973657
],
[
0.040841272679865134,
-0.951383030906919,
0.02006270184987594
],
[
-0.3302317289868436,
1.0433301655051872,
0.054024753826494666
],
[
0.5275454700753058,
1.0963594533601682,
-0.3036165008920526
],
[
-0.6212903140067195,
-0.5165031005111721,
0.14015240426568104
],
[
0.8457305851333705,
-1.7957963427753745,
-0.303330574532263
],
[
0.08667169312224873,
0.6794401860609939,
-0.27038537123429585
],
[
1.574256832610307,
-1.2202902415564307,
-0.4991160779222405
],
[
-1.3731999830579067,
0.470038439804471,
0.23359995292022398
],
[
2.1588274628481736,
-0.950721361565489,
-0.27770969402101997
],
[
-1.4499917688635668,
-0.3823829816066992,
0.37463981028173354
],
[
-0.09528112259446851,
0.42091904171951006,
0.9405395792957618
],
[
0.26486457829618765,
0.3948949020730789,
0.618438168907407
],
[
-0.9791537660189873,
-0.914901778744689,
-0.5480414234500459
],
[
0.6414783868754255,
0.18576139477542994,
-0.3623357113338377
],
[
-0.10636944130504307,
-1.3075841175778495,
-0.6974875908927964
],
[
-0.610905284452499,
0.03525136282125508,
-0.04064595207212083
],
[
0.6192794388388749,
1.118777684350996,
0.8692263080977439
],
[
-1.7124645697314793,
-0.32857951349249326,
0.27353727968319125
],
[
1.2709528463233284,
0.5798304829843027,
-0.04539239059813356
],
[
-0.6913353795111016,
-0.03696854549973858,
0.4176085861299436
],
[
0.08899690877916952,
-0.4007549556875845,
0.4633927853120262
],
[
0.4818636972713576,
-0.5408445397474897,
0.4435369253707373
],
[
0.17073113672437587,
-0.8314927144799302,
0.681936773584819
],
[
0.2565591816400181,
0.21950947818146185,
-0.24524324784876556
],
[
0.006758715080237492,
-0.022764806087788622,
-0.30785003200289207
],
[
0.736479656691465,
0.7670660926935433,
-0.4443619065665311
],
[
-0.010482511623514077,
-0.29056409427076385,
0.08306819811658589
],
[
-0.021077188580220594,
0.3072089181424649,
-0.6945232859025687
],
[
0.3228667333414288,
0.15729166718486068,
-0.2539397265448773
],
[
-2.8421056244282026,
0.39570347480310003,
1.68803471798083
],
[
0.9829237103518226,
0.5248932388656987,
-1.200947797883234
],
[
0.9447204482112284,
-0.644835412031034,
-0.6221406480508721
],
[
0.9937954699678607,
0.07861432280741414,
-0.5157787034826787
],
[
-1.4508656271509375,
-0.6395842948129817,
0.7290178021174964
],
[
0.21537154066972605,
-0.3211067716429764,
-0.42547740330873823
],
[
0.16842500713361258,
-0.36475574778649894,
-0.11690385864739865
],
[
-0.3777846573759557,
0.10144415050210798,
0.7896437062145931
],
[
0.14862708023316953,
0.5488609950222981,
-0.6243212379122121
],
[
0.16425346356013665,
-0.19537143044998334,
0.7577126467835067
],
[
0.0432205219860145,
0.49092835962607195,
-0.21076922452865277
],
[
0.5433053551832472,
0.40713818629434895,
0.0018854959855986234
],
[
0.5208685197677944,
1.7252353330651387,
-0.7346551250951153
],
[
0.6030702937476714,
-0.7591860508180137,
0.775418050752339
],
[
-0.5018568060014762,
-0.7628015514871905,
0.5599033809132635
],
[
-0.9987628894386388,
-0.2513996225725221,
-0.19892836949529713
],
[
0.6492144723554704,
-0.19227920473405513,
0.1859449056416397
],
[
-0.07575206051477783,
0.23152065200108263,
-0.5205204426023251
],
[
-0.024728121195139733,
-0.47119859724762003,
0.007566479632093628
],
[
0.23291452803879484,
-0.06372136524682319,
0.14564799673919201
],
[
-0.660465362770709,
0.2652305197365819,
-0.642349145785928
],
[
0.4650374169930916,
-0.0676821756835106,
0.12167640649830176
],
[
0.19286513934590202,
0.6221813317941172,
0.4407728417588769
],
[
0.32537474964738405,
0.07306943690812,
-0.6056029581270875
],
[
0.23218696088382973,
0.021987186309370278,
0.08834235521518498
],
[
-0.2800722192093188,
0.1641113929137034,
0.23631423153224398
],
[
1.3707559189513858,
2.1817279122530167,
0.982392318242123
],
[
-0.4182501408148243,
-1.3754205029070987,
-0.7265961384239509
],
[
-0.9392079520247191,
-0.16948162797407734,
-0.16552764759528205
],
[
0.7782477328524885,
-0.5364952731696114,
-0.5849838351346467
],
[
0.47557785893631294,
0.1815184757364121,
1.130857885293545
],
[
-0.021774338847887677,
0.08587315595139347,
-0.36979713324676844
],
[
-0.8463583382032597,
-0.5824431379540762,
0.9346704370783242
],
[
0.3762393118790775,
0.15176621837860377,
0.26820201669613586
],
[
-0.20263837258699796,
0.9151027974166667,
-1.2900260741488934
],
[
-0.6681229107484103,
1.5655807570114364,
-0.8396920955761488
],
[
0.3245686232209666,
0.07386608016650797,
-0.020306662810138803
],
[
0.5640489403342248,
-0.4127174673855779,
0.5622367110054968
],
[
2.632166243770026,
-2.4570696007125927,
-0.1566066831278851
],
[
-1.6077543943909056,
0.43991664910331324,
0.0038645365529332136
],
[
-0.9908334398495049,
0.8792483758583396,
0.2159938650681033
],
[
-0.349876404082336,
-0.19177099128297104,
0.798078961047148
],
[
0.019458426763848628,
-0.04446408504846669,
-0.13339402388549165
],
[
0.5288376816536924,
-0.16501955659543505,
0.5903361242859376
],
[
0.42394496961452854,
0.2953885696096173,
-0.4473090384510387
],
[
0.37940030076748926,
0.8145841224800792,
-0.7871219399952797
],
[
-0.2454662995800073,
-0.06880732567853917,
-0.008917622909193151
],
[
-0.8150356818254605,
-1.581030519395135,
0.1210539977446278
],
[
0.13879770446042813,
0.7179451952612124,
0.09856656275686275
],
[
0.5136236515071227,
-0.07875245052401242,
0.8340231094297519
],
[
0.30111744257437656,
-0.18335772869260092,
-0.19175502908392913
],
[
-0.6348757372574535,
0.8031602084668046,
-1.1087434313317386
],
[
0.3182221606389983,
-0.5819075688966218,
0.0654787581904349
],
[
-0.3075021289902933,
-0.2087737945435157,
0.28311614471505375
],
[
0.24225462948512508,
0.489793821702865,
0.5737281446309135
],
[
0.2554509544059581,
0.2781725542550173,
-1.2658298729643422
],
[
-0.8909190318355288,
-0.14009499096230824,
1.176559685677607
],
[
-1.6086094060723157,
-0.21920353512611268,
-0.42734787316697415
],
[
0.8793202574556616,
0.4086944245090528,
-0.34552026118720935
],
[
1.3131523971057086,
0.42120907155631215,
0.09600906798769937
],
[
-0.0937738730380244,
-0.4025008844742642,
0.5535563577767431
],
[
-0.1282035771737193,
-0.08068707122480083,
-0.3294459757251426
],
[
-0.1346852232003181,
0.6921377262760002,
2.4174532104786737
],
[
0.19684593110334714,
-1.5624864305765072,
-1.7167845486945796
],
[
-1.7194060664127813,
1.3133420822354074,
-1.5247690767138726
],
[
0.33172925591506125,
-0.3058360030354073,
0.2674144375504326
],
[
0.5951804639365889,
-0.9264522284241153,
-0.5074147887408639
],
[
0.1322569144863054,
0.8367706321920779,
0.5022066165322352
],
[
0.774956853134028,
-0.9265178514026517,
0.5709385802771799
],
[
0.22759946406358533,
0.5060150296014932,
0.03690072384121145
],
[
-0.13992183674961936,
0.19131046306475602,
0.2684104831244685
],
[
0.06629916515223795,
-0.10077081019721221,
-0.06305664006674275
],
[
-1.7208950544080641,
-0.41714316258338285,
-0.38602880936560013
],
[
1.0090933520004646,
0.11207203623431863,
0.20019758201021587
],
[
0.44772654002567197,
0.18281566699844112,
-0.00011643207852106255
],
[
0.22593707967427767,
-0.2787122540008702,
-0.24847282303565177
],
[
0.7404023902356884,
0.24381545826065118,
0.23745778186650224
],
[
0.9797713202613945,
-0.912851044338596,
-0.4030953090385507
],
[
-0.8849976845740033,
1.1762434050167072,
0.09770038624376672
],
[
-0.7806129955062213,
-0.21266741734697037,
0.20794466361135322
],
[
0.08748252439730982,
-0.12931712423374706,
0.6594854617120012
],
[
0.200584359208889,
0.013068151129242464,
0.6756470467427115
],
[
0.05337180845542417,
-0.5478058735292032,
-1.7114272580905376
],
[
-0.6893995669516053,
0.7532860345619927,
-0.19496569235752842
],
[
0.3392702031036482,
-0.1007935643582058,
0.5324806331690906
],
[
0.4228951516205698,
-0.3483759600935366,
-0.09720060015893436
],
[
0.19414840654170235,
-0.08644812981694974,
-0.26446376818574174
],
[
0.6136013858586548,
0.13533122150453655,
0.005077908582591364
],
[
-1.2490302407964098,
-0.07268949248847757,
-0.08806140853903781
],
[
1.136026875827437,
0.09558800172149692,
-0.14179753391511063
],
[
-0.4964401728067921,
0.5504974143070612,
-1.5766578537464144
],
[
-0.09455439082905434,
-0.3835337728907785,
1.0483342550397716
],
[
-0.7053306198410556,
-0.312538420479099,
-0.3404780974812996
],
[
0.06683384439736935,
-0.3318596283866425,
0.13334163652511755
],
[
-0.9481094630722471,
0.2904289570854896,
0.6940188167382016
],
[
0.21134186093614954,
0.12296721941144664,
0.2446637160760502
],
[
-0.08008264647615039,
0.08851961562602491,
-0.380853309868171
],
[
0.05240559200274814,
0.13939459437628843,
0.35510136299500306
],
[
0.9243117481457753,
-0.7136600223819758,
1.0121491416705062
],
[
-0.3214820901269947,
0.0024512968929260867,
-0.6346579917464865
],
[
0.22935874819852572,
1.2347477679601369,
-0.08085301714133183
],
[
-0.5673929257936505,
-0.22179586591166447,
-0.11182480990773284
],
[
0.8731575860171791,
-0.06513073544773765,
0.35074913853946393
],
[
-0.458275539949798,
0.5614827379215336,
-1.1362535303461885
],
[
-1.9812939422112685,
-0.5978478899841521,
0.4947894403329801
],
[
0.023663693408024555,
-1.3747655302877695,
0.6939105589600423
],
[
-0.14527706473060087,
0.623827054651762,
-0.23504000668001956
],
[
1.4393189707387228,
-0.15637929118057248,
0.45419551643093786
],
[
0.09223549909824562,
-0.026032134351645045,
-0.16003789468521187
],
[
0.30877090068075846,
0.7453880794310432,
0.4092454931719866
],
[
-0.19758988767611474,
0.08973549382433592,
0.059850793208469776
],
[
-0.0048926344185672545,
-0.1616267838420063,
-0.6755120782680305
],
[
0.35271113389459285,
0.8321448026923409,
-1.1859454124548845
],
[
-0.05717829767969021,
-0.13410162332539208,
0.22277579146061957
],
[
0.09221473136843182,
-0.4771606663483309,
0.5397888413730112
],
[
0.03996273403409822,
-1.7912120133604632,
-0.06403676153767722
],
[
-0.05290464338015783,
-0.3760625657634334,
0.26818519461729556
],
[
-2.090805544846733,
1.1398892762865673,
0.7437224351176899
],
[
0.9516473106091263,
0.7041381624826959,
-0.46244723318589714
],
[
0.13272032439030038,
-0.8213669658963044,
0.2728031056036994
],
[
0.2619885524845002,
-0.02228078355888019,
-0.05568308099814607
],
[
0.3521192454314838,
-0.246388809104451,
0.41622634295975686
],
[
-1.4156784451047595,
-0.06044663548596813,
-0.11854848488618676
],
[
0.3670920765734721,
0.1252101151833665,
-0.2641892461178349
]
] |
[] | null | null | null | null | null | null | 4.112535
| 1.063612
| null |
CO_1161119669428022523207471
|
11611196694280225232074712376157972855782175836701598595985762262088038774792106474684324871299153064668408286089401261060483826419766039334687995965464035
|
13157923544595473234196000128070032623579810288886416884768839387461316347360562333224809043610969185291931049040896678621124553104254832876726941652448601
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.1120738253,
-13.6835305449,
-19.3164523207
],
[
11.310642543,
-13.84961313,
-18.2968972277
],
[
13.1159502418,
-15.2662721465,
-18.7202241571
],
[
10.2032160628,
-13.7856517773,
-19.613243292
],
[
11.7717831873,
-12.6524491717,
-20.0241789956
],
[
12.5490088732,
-13.047137596,
-20.6680678596
],
[
10.6706366745,
-12.0048077107,
-20.8840789598
],
[
10.0682498775,
-12.8348945693,
-21.2613825855
],
[
10.0718031158,
-11.3264228354,
-20.3103121986
],
[
11.1138764157,
-11.2021982466,
-22.0401827024
],
[
10.9485447682,
-9.8391308611,
-22.1979010469
],
[
10.2731575445,
-9.3441583549,
-21.4990523454
],
[
11.611683466,
-9.1555867318,
-23.2063357765
],
[
11.5004010503,
-8.0517640025,
-23.32735399
],
[
12.397092441,
-9.9273719094,
-24.1059262929
],
[
13.0034316699,
-9.5090045813,
-25.2688527478
],
[
13.4883468315,
-8.6595011551,
-25.1670467658
],
[
11.8715359565,
-11.9021331069,
-22.9311635591
],
[
11.9864703029,
-12.9918719179,
-22.7577167928
],
[
12.5503539159,
-11.2782597928,
-23.9381929793
],
[
13.3839097205,
-11.7877288425,
-24.4992394247
],
[
12.3970660452,
-11.4170886849,
-19.3168817157
],
[
13.5418253908,
-11.0157502947,
-19.5916548019
],
[
11.5809927665,
-10.8723639406,
-18.3958706542
],
[
10.7246420861,
-11.4222705294,
-18.282907722
],
[
12.135109814,
-10.0707231768,
-17.2561921235
],
[
13.0978319489,
-9.7519513359,
-17.5999158869
],
[
11.2721381442,
-8.8060135759,
-17.0153367269
],
[
10.3899475953,
-9.1015487982,
-16.461714561
],
[
11.8541007449,
-8.2234066332,
-16.3513686318
],
[
11.0215755332,
-8.074083196,
-18.3404517572
],
[
9.76031102,
-7.5427571331,
-18.7503998006
],
[
8.944850504,
-7.6358217309,
-18.0685607778
],
[
9.5995691352,
-6.7758903418,
-19.9358083588
],
[
8.6525616146,
-6.2747702583,
-20.2274044343
],
[
10.6994318042,
-6.663609587,
-20.7882858231
],
[
10.6499721059,
-6.0226393331,
-21.9921598986
],
[
9.9006184171,
-5.4102634932,
-21.9384258509
],
[
12.0404235791,
-8.0146280976,
-19.2627510348
],
[
13.0287019541,
-8.4173029812,
-19.0848375494
],
[
11.8827806713,
-7.320463158,
-20.4422832597
],
[
12.6896898833,
-7.3147842462,
-21.1538402406
],
[
12.3935666983,
-11.115119834,
-16.108836618
],
[
11.5387992314,
-11.4052689708,
-15.2476218208
],
[
13.5829684971,
-11.6966675648,
-16.2330840498
],
[
14.1821980279,
-11.2353393171,
-16.8814931206
],
[
14.2209947081,
-12.6924202939,
-15.3907623953
],
[
13.5873142889,
-12.708732346,
-14.4783877888
],
[
14.3585236689,
-14.1111269771,
-16.030845491
],
[
15.268371399,
-14.1656147822,
-16.6747540326
],
[
14.4254177854,
-14.8738018412,
-15.2119957799
],
[
13.2388090484,
-14.5875411112,
-16.9576023378
],
[
13.8132239262,
-15.1399760979,
-18.0481844492
],
[
12.0382090915,
-14.5877353692,
-16.7457038494
],
[
15.6260949203,
-12.2183155957,
-15.0617418596
],
[
16.0137072257,
-11.2280853327,
-15.7009326334
],
[
16.3608133844,
-12.880813312,
-14.1386831929
],
[
15.7990788898,
-13.8422873308,
-13.1409248624
],
[
14.7042576556,
-13.6602670274,
-13.0468615233
],
[
15.9464319891,
-14.8951879394,
-13.4295163302
],
[
17.6475345506,
-12.3583776276,
-13.6683123989
],
[
17.4655840177,
-11.3265029741,
-13.3378370536
],
[
17.9940310614,
-13.3457917785,
-12.4993173062
],
[
18.705464313,
-12.9163294985,
-11.8162794498
],
[
18.3639188331,
-14.2792064255,
-12.9794538366
],
[
16.6231150978,
-13.655773273,
-11.8701855386
],
[
16.2106887349,
-12.8546627835,
-11.249245763
],
[
16.6982447325,
-14.5973041921,
-11.3201813326
],
[
18.7510489816,
-12.37878571,
-14.7283671249
],
[
18.974833315,
-13.2410651019,
-15.5347134091
],
[
19.6106784606,
-11.2810278937,
-14.5582032526
],
[
19.32603849,
-10.6331154138,
-13.8053405816
],
[
21.0360067374,
-11.5068620242,
-14.7855047903
],
[
21.1406741986,
-12.065837824,
-15.7124937387
],
[
21.9200691566,
-10.2142237416,
-14.7492653364
],
[
22.9648947296,
-10.4846015981,
-14.8473896877
],
[
21.6676987551,
-9.6852238944,
-15.6264010872
],
[
21.629822609,
-9.3024650584,
-13.5483809674
],
[
20.5892105209,
-8.931930801,
-13.676199241
],
[
21.5745737743,
-9.8215583195,
-12.6023219833
],
[
22.5870904723,
-7.971305949,
-13.4559153491
],
[
23.7808886644,
-8.2316420451,
-13.8413415225
],
[
22.13829712,
-6.971723749,
-12.9083234079
],
[
21.5091782803,
-12.4902414977,
-13.6875647874
],
[
20.7537442475,
-12.984430943,
-12.8577910905
],
[
22.844974403,
-12.7357261018,
-13.6718158056
],
[
23.3778095977,
-12.3188398206,
-14.4063844264
],
[
23.4453528131,
-13.9814176363,
-13.1769360166
],
[
22.801459046,
-14.3889432172,
-12.4009102686
],
[
23.4707547478,
-14.9483077458,
-14.3548526304
],
[
23.9770015442,
-14.583063819,
-15.2500381857
],
[
22.0513749681,
-15.0334398955,
-14.65341722
],
[
21.8666353175,
-15.6127415025,
-15.3990099386
],
[
24.2716678534,
-16.2530658875,
-13.9996708144
],
[
25.2856485211,
-15.8869522617,
-14.1689085346
],
[
24.2093409083,
-16.5686085772,
-12.966357052
],
[
24.0192811058,
-17.0760705416,
-14.7109347503
],
[
24.8703207181,
-13.707144727,
-12.6466758042
],
[
25.8156312635,
-13.5136100558,
-13.4231385031
],
[
24.9215387407,
-13.6685424259,
-11.2806600284
],
[
24.0702786156,
-14.0318478756,
-10.8160760224
],
[
26.1329640338,
-13.8283098974,
-10.5832747317
],
[
26.0637765207,
-13.3331523157,
-9.6181872406
],
[
26.9224376612,
-13.2543279002,
-11.0879804391
],
[
26.5922390195,
-15.2982498577,
-10.6148311974
],
[
26.3516508128,
-15.9689399531,
-11.5707187569
],
[
27.2038460299,
-15.7035975881,
-9.4322731275
],
[
27.191397955,
-14.9555355098,
-8.7473634317
],
[
28.1897555084,
-16.7061272221,
-9.2641002463
],
[
28.4148035901,
-17.2328212667,
-10.2228151653
],
[
29.3447424143,
-15.9815346397,
-8.5594775796
],
[
30.0804192521,
-16.7876876567,
-8.3811249174
],
[
28.690983386,
-15.6565004333,
-7.320701945
],
[
29.2638251952,
-15.0941143232,
-6.7789209897
],
[
29.9391795033,
-14.6862760268,
-9.1285452243
],
[
30.2525678717,
-14.0772061128,
-8.2938339264
],
[
30.6682560004,
-14.8670278624,
-9.9073342056
],
[
29.1125884606,
-14.0761767233,
-9.5366058614
],
[
27.799534028,
-17.8713846547,
-8.3062216823
],
[
28.5635362037,
-18.796775859,
-8.1123285604
],
[
26.7138210495,
-17.6304296995,
-7.5953700314
],
[
26.2309126342,
-16.8217874949,
-7.9709729776
],
[
25.8786687805,
-18.5969874854,
-6.9355270506
],
[
26.3664937672,
-19.5670679063,
-7.0851345703
],
[
25.6141573503,
-18.1704372195,
-5.4058685188
],
[
25.19507116,
-17.1859957311,
-5.4758479974
],
[
24.8066273516,
-18.8258978654,
-5.063328822
],
[
26.8412979396,
-18.0404411817,
-4.5498851748
],
[
28.0647507493,
-17.6131610805,
-4.955677895
],
[
28.2832448158,
-17.2943165281,
-5.9580304813
],
[
28.9959076954,
-17.6606880532,
-3.9169411371
],
[
29.9678485864,
-17.6391953572,
-4.0794491275
],
[
28.3918744542,
-18.1986832684,
-2.7873661991
],
[
27.0331830862,
-18.3723538568,
-3.1809880495
],
[
26.1630306333,
-18.8561187803,
-2.2214247131
],
[
25.1038376908,
-18.9181404881,
-2.4720748478
],
[
26.6530446514,
-19.2580824819,
-0.9999842847
],
[
25.9405365757,
-19.7137246623,
-0.3159071569
],
[
28.8832880757,
-18.4899134797,
-1.5237151297
],
[
29.9431251963,
-18.3777365857,
-1.3331316423
],
[
27.9653643479,
-18.9911748018,
-0.6190198126
],
[
28.319227639,
-19.2358133041,
0.4014068442
],
[
24.6113795346,
-18.6678372175,
-7.8273399314
],
[
24.3547275591,
-17.6962187438,
-8.550939949
],
[
22.3022280876,
-21.399699527,
-7.4817680633
],
[
23.0842614331,
-22.1023129809,
-6.7574361204
],
[
21.1076858269,
-21.1590070952,
-7.3949441125
],
[
23.9767703136,
-19.8158339756,
-7.7445837887
],
[
24.3318887881,
-20.5678488834,
-7.117272747
],
[
22.9500355727,
-20.4509829651,
-8.5770652337
],
[
22.201282719,
-19.7212560746,
-8.8777778076
],
[
23.6812961921,
-21.1521424652,
-9.7882397743
],
[
23.7167739478,
-22.2357597666,
-9.6225248173
],
[
23.0414299348,
-20.9374214002,
-10.6336289722
],
[
25.148120992,
-20.7193447253,
-10.0551091908
],
[
25.6123545193,
-19.5402591483,
-10.7556090567
],
[
24.9309881377,
-18.7639345555,
-11.1455697298
],
[
26.9765688844,
-19.3129347969,
-11.0336200296
],
[
27.246652825,
-18.4222303429,
-11.6239968713
],
[
27.9582887961,
-20.3415584533,
-10.7209488693
],
[
29.2614629583,
-20.2194278404,
-11.0495704684
],
[
29.3575258722,
-19.316723477,
-11.4333872523
],
[
26.1601694424,
-21.6137009793,
-9.7244952442
],
[
25.7973057891,
-22.5407858767,
-9.2988789075
],
[
27.5463319766,
-21.4429894551,
-9.9809764862
],
[
28.2079413706,
-22.2162231178,
-9.6120342793
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_76751",
"chig_aimd_test_73942"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886664359853277342215170
|
4886664359853277342215170145650987267697870359039145098442008630868432902235024815915694804770978831322153483352951154347335413575197040811548500858050029
| 2025-04-17T18:48:22
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.301864
|
[
[
0.0005910721215282931,
-0.0252674671929743,
-0.04733789585333172
],
[
-0.36016450940067624,
-0.041660667378108085,
0.2638649517037509
],
[
-0.3610593476666717,
0.2442605059213569,
-0.6442905693332225
],
[
0.34920128687393287,
-0.5576613885593596,
-0.07205676517722316
],
[
0.6307360772649824,
-0.9682436056949915,
-0.7566868482799917
],
[
0.36601685130838246,
-0.048788597428478596,
0.2732896043687361
],
[
-1.7538060257824128,
-0.26935431004872373,
0.3551142911245032
],
[
0.47007874803058897,
0.08150107806861095,
-0.3716959165521628
],
[
0.39153579252530096,
-0.6488134744864609,
0.2382274232665382
],
[
1.749156438021538,
-0.3064172382408878,
-0.5590348097981973
],
[
-0.4061585410226699,
1.8002909889042267,
1.3772643736354957
],
[
-0.3061669506333743,
0.1588625614520772,
0.00621683570236405
],
[
-0.8911824951961552,
-1.1364894040825249,
0.1287409449037899
],
[
0.6357582242753326,
0.46027519314204607,
-0.304963736614119
],
[
0.28572073423000954,
0.20671710628616058,
-0.3214313245652276
],
[
-0.31882983442714,
0.17148775475506062,
-0.6635563394840187
],
[
-0.1067836639076604,
0.18716388049568025,
0.4636487546569416
],
[
0.8921820211064636,
0.2919710998022328,
-1.2518875995972847
],
[
-0.913914193190568,
0.629258760233165,
1.2765865529077447
],
[
-0.7099122009059784,
-0.8868624699736987,
0.6287299287148903
],
[
0.614307850583758,
0.3902513851724262,
-0.4551616866242576
],
[
0.3843377523388386,
1.2632518036662057,
-0.5341237518970929
],
[
0.34118700851000644,
-0.3634539904538951,
0.5536557609698901
],
[
-0.5826341918164919,
0.2807427866739787,
-0.16255184851559767
],
[
0.05533760796231931,
0.7226160487202652,
0.25141976444045727
],
[
0.8220223684555329,
-0.6806500995234883,
-0.5043076375797012
],
[
0.50283136002283,
-0.4750855940785777,
-0.4624689179394199
],
[
-0.09200748673133163,
0.566760965843482,
1.6101470806794738
],
[
-0.35990414813805643,
-0.23799216178638735,
-0.07510999425583986
],
[
-0.12408291344983173,
0.15831878544059785,
-0.3835237046779495
],
[
-0.8801195048436922,
0.23802227118502328,
0.2073531316174011
],
[
-0.9918101299646617,
-0.4082467645552887,
-1.347911299147249
],
[
0.5082395767358169,
-0.15944657494007078,
0.46689372604604046
],
[
-0.15689515647340663,
-0.07923901187523694,
-0.42237761010635655
],
[
0.16379975451525935,
-0.25879261601301734,
-0.23573599502150341
],
[
0.5743824233598992,
-1.6225299538687716,
-0.25380178658684255
],
[
-0.41360667017352776,
0.5612773763123463,
0.15829622448044506
],
[
0.0031472199270834713,
0.14695953384393307,
-0.03919726141840115
],
[
0.5430445340482035,
0.8504740031955347,
2.3472625286842597
],
[
0.09770665846824532,
-0.41026597184953384,
-0.16359648274051872
],
[
0.31357468448167897,
0.8896291876477264,
0.02793950557046866
],
[
0.11736501544863079,
0.09648198282883266,
0.08981169658975854
],
[
0.34808670033895894,
3.2845438030117706,
-0.3565299036173717
],
[
-0.42789843841926656,
-1.80418648385104,
-0.14512058837640635
],
[
0.711370069960204,
-1.20380980710998,
0.25346903215284355
],
[
0.6101894535683263,
-0.3716903953619384,
0.4125411920269121
],
[
-0.98357048962282,
0.315210475183425,
0.6543627223709347
],
[
-0.3434740846882755,
-0.18302845731601305,
-0.19457696410247732
],
[
-0.09400032075024198,
0.43772130522847097,
0.8285131765558061
],
[
0.22593012444400984,
-1.182201327102188,
-0.3640929328457174
],
[
-0.2836071007051212,
0.19624311454761073,
-0.9588161829109091
],
[
1.9391676199898185,
0.9944935290958211,
-1.2792946545351374
],
[
-1.4147060598308718,
1.8048276276439916,
-0.5067931908864933
],
[
-0.8254380042154994,
-2.657365902910166,
1.8483727977921083
],
[
-2.409885136259359,
-2.7092309924311735,
2.089507520916292
],
[
0.21035880063552442,
-0.5094280122513223,
-0.3424162311720238
],
[
0.4912229174375085,
1.8365209711279076,
-0.7221874204098866
],
[
-0.5198034116960286,
-0.4696817774467111,
-0.45274263250263186
],
[
-0.29363574545771903,
0.4733342121301388,
0.4115964181464232
],
[
0.38533958849582056,
0.5974927705119797,
1.3333168450490684
],
[
1.560501444321326,
-0.4204975237442996,
-1.1257183402004696
],
[
-0.3587262488712197,
0.2996207728048187,
0.6686551382476609
],
[
-0.982366124561936,
-1.3389788569172272,
0.9585693511494205
],
[
0.5195179452086627,
0.1860910933707784,
-1.259790428287471
],
[
0.19582660074629016,
0.7642319506472246,
0.41744760084908483
],
[
1.0924103247715011,
0.04222261243203589,
-0.41470740883415386
],
[
0.05227425352696293,
-0.022202602525693577,
-0.9644993407471474
],
[
0.23534441501319694,
0.5979846054298156,
0.2209423699044558
],
[
0.49853762099927307,
1.071561328153342,
0.9545560907661712
],
[
-0.25033917309004367,
-0.027062392801329424,
-0.7870805242657506
],
[
0.16012830995755506,
-0.4347670602876565,
-2.086360766303909
],
[
-0.09228498300373092,
0.595138204654093,
-0.06915603414816422
],
[
0.7076787420427317,
-1.0884479333532857,
1.731174669773965
],
[
0.23581812170566355,
-0.32209426467838487,
-0.21631882344000633
],
[
-1.7424620860326638,
0.6355085652508362,
-0.06362148313328214
],
[
0.6224623709889768,
-0.5980229843686644,
-0.4527061801299136
],
[
0.7091199849400965,
0.22764030291173065,
-0.273168696017214
],
[
-0.20468356131261917,
-0.9338389251498845,
0.1106922937905075
],
[
0.0860310989992947,
-0.09255354033582122,
0.4119720441191036
],
[
0.35090453188049464,
0.7383003433189693,
0.06232734226762647
],
[
1.2004830709481553,
1.1356410891232152,
2.5113882973731996
],
[
-1.1378508305424029,
-1.0190679440558637,
-1.3259970584003944
],
[
-0.027678635454930253,
-0.3406035038749315,
-0.9158680958794931
],
[
0.5829323850691013,
-1.7150803839431703,
1.0777532463895239
],
[
-1.0215229553029819,
2.2372697688788348,
-2.068711306223604
],
[
1.5059542346043022,
1.680704705293288,
-0.32281849843856203
],
[
-0.47214076427732765,
-0.35768132076332954,
-0.08970336534085693
],
[
0.2452182732386724,
-2.1726643084212185,
1.0163497769367809
],
[
0.22615751639132248,
0.7222025254502686,
0.22477250854431563
],
[
-1.1899745833355424,
-0.5602141349416617,
-0.2276971964776304
],
[
-0.4503681887272543,
0.5930782156556131,
-0.27714400468037526
],
[
0.14206341908909328,
0.6433215392232315,
1.2083357218425126
],
[
-0.19276524906894518,
-0.20716524788145727,
0.3442339599218673
],
[
1.353930727128561,
-1.4410705186766166,
-1.4278008617915865
],
[
0.005126546213971318,
0.32602420379762764,
0.4771542961628626
],
[
-0.34727633982087613,
0.5145963524330884,
0.5792946663032357
],
[
-0.13651964613548756,
0.5700981511775401,
0.2511300747459805
],
[
-1.428064673457954,
1.655063272022181,
-0.04103176054545151
],
[
1.336524713713323,
-2.5554437680857083,
0.38331177696131447
],
[
0.0751028648727015,
2.2447771236113745,
-1.9138764244682307
],
[
0.38755163199826603,
-1.4213194606674617,
0.04774615099899391
],
[
0.569246170844533,
-0.543715700163356,
0.28468451648678583
],
[
-0.5698246059983915,
-0.13761422958059494,
0.38427588453157363
],
[
0.4090037907567638,
0.08730255373242186,
0.024222095539491995
],
[
-1.0520992577849049,
-0.00468878304130431,
0.6627036217224502
],
[
-0.12094541887211338,
0.31650060509078065,
-1.0387466932489358
],
[
0.07526843527210535,
0.15289392080164138,
0.3322907410965652
],
[
-0.2505962961977265,
0.15956740437857336,
-0.8032535435208683
],
[
-0.4377010463515758,
0.9748707754929099,
0.8779005959085527
],
[
0.11608332107094266,
0.16050451281161912,
-1.5214170230784907
],
[
-0.6689189716831373,
-1.0993308931758115,
2.2811050804304362
],
[
0.2289198666378931,
-0.2061450385966317,
-0.7882900921436427
],
[
0.0832913478088173,
1.074648370100233,
0.10562449151668558
],
[
-0.069729108658976,
0.7920015020640009,
0.12891987881487033
],
[
0.22138285693686383,
-1.3465008404908936,
-2.300006000317418
],
[
0.3933566315365671,
0.10022350486896552,
0.36654384061582335
],
[
-0.4413037767172913,
0.13109775025874637,
0.3823595689301638
],
[
-0.15946757396666578,
0.2188619369916558,
0.5525884079587773
],
[
1.3334402813383521,
-1.0331763592614318,
1.2137541237772884
],
[
-0.8798130801468103,
-0.03982172735285855,
-0.4229202568453159
],
[
-1.0804821021410371,
-0.8989714877740472,
0.4856873949761454
],
[
0.25013388767273725,
-0.2677727761295717,
-0.2922355128402316
],
[
-0.13348739431435705,
0.7940472540653127,
-0.6469819005834082
],
[
1.1612728650734223,
0.10025017746954659,
-0.18012561196226004
],
[
-0.40128248650160736,
-0.09670718970184752,
-0.2309859237754564
],
[
0.16221521101681302,
-0.3864038530146196,
0.1596209128480517
],
[
-0.0870103578692922,
-0.10603636577668901,
0.2326194559321624
],
[
1.9285313613141282,
-0.2270278834578663,
-1.245417287112965
],
[
0.20288775133421827,
1.0915655881094535,
0.4355546095008351
],
[
-0.11972267524110843,
-0.36457284645533616,
-0.5133186608502844
],
[
-0.3714579829139043,
-0.38713241338517457,
0.11425585880831819
],
[
0.3977134057358495,
-0.8715249790475978,
-0.7919105316793829
],
[
-0.1586342062216993,
-0.10143521428293757,
0.01149426360956328
],
[
-0.8488716471237967,
0.7402920045271421,
0.30538043001058734
],
[
0.12056234786421673,
0.6470829446231324,
0.6201992381092706
],
[
-0.008176953471857295,
-0.3653987909341952,
-0.10700330877337189
],
[
-0.3349025008117384,
0.5105805341795527,
0.20485871011990361
],
[
-0.16729948978487272,
0.07703843797200076,
0.20249743393422334
],
[
-0.6312840084551077,
-0.8576682609993396,
-0.9239724276043287
],
[
0.23900339131382486,
0.3262529916890433,
0.35769750609573686
],
[
-1.010710878419911,
-1.0298115026689252,
0.9246239389353558
],
[
0.3731212897691981,
0.4724924986530786,
0.06923100968007716
],
[
-1.023942605353962,
1.6516805457124724,
2.780060866962162
],
[
0.4671538505696018,
-0.8013678788246763,
-1.0945167146254295
],
[
-0.12905054516942074,
1.3109333385079462,
-0.7408285150985529
],
[
1.355075708781724,
-2.187983279277991,
0.049476101259800044
],
[
-0.6424356344552679,
-0.47615729546917723,
0.5660538045068965
],
[
0.7436679606440078,
-0.1808235377544288,
-0.9022305084017506
],
[
-1.0027159636782794,
-0.2852743858650518,
0.16737825042058163
],
[
1.044532013512864,
0.7753905754158703,
-0.11453124891943921
],
[
-0.039415635512385305,
0.3809501497487545,
-0.010208019488131874
],
[
0.03955238361171216,
2.002575793068056,
0.7809534289933563
],
[
-0.012138465962304149,
-0.3131726879548024,
-0.21503094935655204
],
[
-0.9342524647467126,
-0.39707562799134893,
-0.9220714891571612
],
[
0.06648359576329531,
-0.7468416490862771,
0.6004078228935031
],
[
0.4926559914767888,
-1.6588528929082504,
-0.5070591957905746
],
[
-0.24560941242252524,
-0.06324895381633136,
0.5042491467054419
],
[
-0.07869768760963838,
0.050726527033807575,
0.6467666530776781
],
[
-0.2655068622462138,
0.8158974256037732,
-0.16154381904715662
],
[
-0.20568488045326663,
-0.14265810760382422,
-0.8149388065700751
],
[
0.20613941128200186,
1.1922099225055631,
0.45576416303766876
],
[
0.14164501409644403,
-1.7742587511493146,
-0.09525247172612346
],
[
-0.030521525961855808,
0.9339008011205654,
-0.09126937516428207
],
[
0.042121192875184475,
-0.4507508297952518,
-0.0350763936091184
],
[
-0.9424736639322455,
0.592450304759685,
0.3741000887667718
],
[
0.44162982626577396,
-0.5793964559349369,
-0.23939631012232374
]
] |
[] | null | null | null | null | null | null | 4.184916
| 1.20163
| null |
CO_5029419910661040349685096
|
5029419910661040349685096871241410380583287095197534226350543410221809901841262426830975449536464994698708624892389147404427599714507679506334235751126637
|
7716748131607012073968268348712035337584062212947494730075041684055449443199756986365484813831012960565674145904695205440311392621248692790263026792575256
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.6985343661,
-15.5812800367,
-17.7870501686
],
[
15.2236218702,
-14.8081068467,
-18.2353862096
],
[
13.7805427599,
-15.6401509713,
-18.2025043064
],
[
15.1661312313,
-16.4758224476,
-17.9197884145
],
[
14.5390619873,
-15.3204822751,
-16.3093970269
],
[
13.6662363222,
-15.9325836524,
-16.0287190699
],
[
15.8747501722,
-15.9215145946,
-15.6722960508
],
[
16.7402872888,
-15.3847240724,
-16.029493156
],
[
15.7845462835,
-15.6189548513,
-14.6227281865
],
[
15.8902761969,
-17.4612426627,
-15.9773115146
],
[
16.6131871071,
-17.9914307134,
-17.1422342713
],
[
17.2545417027,
-17.3341290323,
-17.736760239
],
[
16.7027352289,
-19.3345998849,
-17.3754806842
],
[
17.1198692019,
-19.8256017702,
-18.2400396013
],
[
16.0993308194,
-20.2579023127,
-16.5062579832
],
[
16.1952406246,
-21.5599918009,
-16.9280819475
],
[
16.4644034183,
-22.1874126735,
-16.2472411369
],
[
15.3915625094,
-18.4296913315,
-15.0963174582
],
[
15.1053827787,
-18.1590216183,
-14.1249013713
],
[
15.4705994183,
-19.7964646689,
-15.364272191
],
[
14.9753878268,
-20.4954914209,
-14.6571881068
],
[
14.0908498207,
-13.8565997101,
-16.3132772318
],
[
14.1444937738,
-13.203846613,
-17.3672177707
],
[
13.6211378443,
-13.3884274051,
-15.1569467007
],
[
13.3801105601,
-14.1134334963,
-14.4767649001
],
[
13.3627613742,
-11.9211547535,
-14.9018890544
],
[
13.1718037441,
-11.3833663628,
-15.8319887359
],
[
12.0984937261,
-11.7732422518,
-14.131152321
],
[
11.3263100324,
-12.3237230746,
-14.6557359413
],
[
12.23237477,
-12.1848053738,
-13.1065222404
],
[
11.7291914616,
-10.3029947953,
-14.0573053331
],
[
12.1107001033,
-9.5400478687,
-12.9096792772
],
[
12.7031935333,
-10.0430694883,
-12.1714911827
],
[
11.6420879139,
-8.2444362917,
-12.7367595381
],
[
11.8571230356,
-7.6291184905,
-11.8591115838
],
[
10.8054252557,
-7.6865144981,
-13.7196425372
],
[
10.4985154186,
-6.3800675144,
-13.5255199758
],
[
9.8141523722,
-6.1363504125,
-14.1645072896
],
[
10.8661366822,
-9.7664644919,
-15.0517216303
],
[
10.4900064493,
-10.3092751817,
-15.9033930785
],
[
10.3698133141,
-8.4764014034,
-14.81829352
],
[
9.6690323425,
-8.047536546,
-15.5394104921
],
[
14.6232228811,
-11.2816518247,
-14.2668898386
],
[
14.8309862642,
-10.0460026851,
-14.3576748505
],
[
15.4147903906,
-12.1585026616,
-13.7000955451
],
[
14.9382223261,
-13.0383209826,
-13.5992320367
],
[
16.7019499956,
-12.0774476367,
-12.9556456958
],
[
16.849663715,
-11.0592476416,
-12.5791350451
],
[
16.5413579539,
-13.0111779782,
-11.7424007391
],
[
16.6310565085,
-14.0185063933,
-12.0740780406
],
[
17.2905991376,
-12.8849171104,
-10.9183183946
],
[
15.0968524728,
-12.9154561523,
-11.0090642732
],
[
14.4496599462,
-11.8929725746,
-11.2330744065
],
[
14.8857155172,
-13.869880583,
-10.3076020685
],
[
17.7420736606,
-12.4730349415,
-14.0119087533
],
[
17.7868273838,
-13.6473323978,
-14.4173689265
],
[
18.5094775727,
-11.5382874144,
-14.4315256626
],
[
18.3233040772,
-10.1242054489,
-14.1164336726
],
[
17.2601306229,
-9.9299920576,
-14.1511498814
],
[
18.7831657951,
-9.9429665967,
-13.1815090996
],
[
19.6166110655,
-11.8375027856,
-15.2489904118
],
[
19.3822239647,
-12.3169727021,
-16.2329713297
],
[
20.2436215711,
-10.4063775022,
-15.4944488403
],
[
20.6836733332,
-10.3465489669,
-16.4523221155
],
[
21.0240915604,
-10.3452621909,
-14.7450995495
],
[
19.0114331892,
-9.49786874,
-15.2685405741
],
[
18.2871486476,
-9.5830455398,
-16.0627294157
],
[
19.242192243,
-8.4548177917,
-15.1489256074
],
[
20.5191519012,
-12.8355930441,
-14.4375218704
],
[
20.6930436615,
-12.7083661748,
-13.2232140963
],
[
21.197814669,
-13.6758940251,
-15.2304611876
],
[
20.8355668152,
-13.8722598646,
-16.1601561696
],
[
22.2173692397,
-14.6544733472,
-14.9491909892
],
[
21.7772260534,
-15.3516742476,
-14.2162526603
],
[
22.7229463952,
-15.4808411725,
-16.2005519211
],
[
23.5250019579,
-16.0171600328,
-15.7169224694
],
[
21.8667008742,
-16.1735735119,
-16.3810463644
],
[
23.130855274,
-14.7223492333,
-17.4996282703
],
[
22.3056538027,
-14.1240552371,
-17.936335591
],
[
23.9935692812,
-14.1272619973,
-17.2707562717
],
[
23.6236046388,
-15.795883935,
-18.6240188171
],
[
22.7219019232,
-16.455164126,
-19.1194999121
],
[
24.8732086357,
-15.8331962409,
-18.649221228
],
[
23.4091987024,
-14.0966193474,
-14.1515831754
],
[
24.1325880504,
-14.8388244675,
-13.4324005182
],
[
23.5701872267,
-12.7539848542,
-14.2492882598
],
[
23.0694921658,
-12.2601350933,
-14.9764524434
],
[
24.9321717488,
-12.1618476281,
-14.0736800596
],
[
25.5399852752,
-13.0958608259,
-14.020240314
],
[
25.4226652557,
-11.396711964,
-15.2932311246
],
[
24.6665870375,
-10.6519737015,
-15.5006076112
],
[
25.4476394968,
-12.3674848689,
-16.3826039147
],
[
25.7646431283,
-11.9124012349,
-17.1858905768
],
[
26.7374009097,
-10.7126258068,
-15.0855470016
],
[
26.7237255917,
-9.9098316995,
-14.3726254385
],
[
27.5016292858,
-11.5002900818,
-14.894767358
],
[
27.0615116348,
-10.3724695113,
-16.0827809225
],
[
24.9119563396,
-11.4274412471,
-12.6944641304
],
[
24.5431292702,
-10.2235071681,
-12.6320505105
],
[
25.1079121211,
-12.3074020863,
-11.6249743999
],
[
25.1979020862,
-13.2353697717,
-11.9616065564
],
[
24.8985901867,
-11.9963654101,
-10.2323384692
],
[
24.3206514508,
-11.0717029009,
-10.2284155938
],
[
25.8282405313,
-11.7829707897,
-9.7124819388
],
[
24.3085170317,
-13.2279830326,
-9.4799078459
],
[
24.5772318987,
-13.4873737681,
-8.3028061347
],
[
23.3841666073,
-13.8761313291,
-10.2596841185
],
[
23.4722330181,
-13.7066151958,
-11.2415513938
],
[
22.4801440347,
-14.9828734755,
-9.9489791995
],
[
22.4801389952,
-15.0852969762,
-8.8115077643
],
[
21.0211739661,
-14.6263739533,
-10.3470388156
],
[
20.8480182361,
-14.511151807,
-11.4039627902
],
[
20.6414294238,
-13.4695278623,
-9.6605690917
],
[
21.3541422972,
-12.8638244778,
-9.8993317673
],
[
20.1319020556,
-15.6851160917,
-9.6846578907
],
[
19.06397631,
-15.5023887975,
-9.9009270106
],
[
20.4023915531,
-16.6482100467,
-10.1736473493
],
[
20.3629584878,
-15.7981228975,
-8.6384725762
],
[
22.9277595523,
-16.2461228185,
-10.6530780189
],
[
23.1407517583,
-16.4013842207,
-11.8337300785
],
[
23.2622801859,
-17.1553731957,
-9.6781172698
],
[
22.8236698106,
-16.9408048457,
-8.7752729946
],
[
23.2809847059,
-18.6298846078,
-9.8218902251
],
[
23.2821419749,
-18.8577760464,
-10.8883635085
],
[
24.4520553825,
-19.1024306881,
-8.9053657979
],
[
23.9760460017,
-19.0956746355,
-7.918522318
],
[
24.7665019006,
-20.1112207091,
-9.1877904872
],
[
25.616052838,
-18.1524077699,
-8.8464414565
],
[
25.7946626805,
-17.160164665,
-7.9445387594
],
[
25.2272751401,
-16.8615003251,
-7.0550556193
],
[
26.902011376,
-16.3418745558,
-8.2308702729
],
[
26.8941807276,
-15.3899306023,
-7.826357005
],
[
27.5202980509,
-16.829863124,
-9.3912431089
],
[
26.812616829,
-18.0225483982,
-9.7823831418
],
[
27.2584291933,
-18.6983365666,
-10.9489608736
],
[
26.6875881527,
-19.5380547488,
-11.3110677364
],
[
28.3737451353,
-18.2244090472,
-11.649156059
],
[
28.7127494758,
-18.7399993905,
-12.5510608149
],
[
28.6094024752,
-16.3049043695,
-10.1345050474
],
[
29.0202838898,
-15.3340077893,
-9.9308862188
],
[
29.005510657,
-16.9979951638,
-11.2951212104
],
[
29.77715889,
-16.666152253,
-11.9667146221
],
[
21.8633740488,
-19.1089029666,
-9.3997958524
],
[
21.3921424738,
-18.620246101,
-8.3367202434
],
[
19.6697459122,
-21.8099269101,
-9.8559954696
],
[
20.6613591166,
-22.4133319267,
-10.2622707826
],
[
18.5963612374,
-22.1261629559,
-9.3362348174
],
[
21.1976120099,
-19.8407415851,
-10.2805865394
],
[
21.8437463617,
-20.1736764025,
-11.0064365985
],
[
19.7925976795,
-20.3268446177,
-10.3516029608
],
[
19.1520148395,
-19.6619168032,
-9.7782998165
],
[
19.4523101864,
-20.3977430218,
-11.8636499524
],
[
20.1065865337,
-21.1560292416,
-12.2777850439
],
[
18.4498875551,
-20.7591763706,
-11.7328832846
],
[
19.5376145718,
-19.0906257747,
-12.7475243702
],
[
18.9027858886,
-17.8462224482,
-12.4795201203
],
[
18.3807499781,
-17.6772039088,
-11.5581532602
],
[
18.847929522,
-16.8676848527,
-13.4566137539
],
[
18.2639695305,
-16.0017892409,
-13.228376373
],
[
19.5061044585,
-17.0203720526,
-14.6598172628
],
[
19.2673757251,
-16.1547380473,
-15.7389959126
],
[
19.1085284406,
-15.2046076818,
-15.4092784478
],
[
20.2800792277,
-19.1880238272,
-13.9390136318
],
[
20.8894281972,
-20.0549820626,
-14.1299710511
],
[
20.3072606761,
-18.148099413,
-14.8828236471
],
[
20.8136117997,
-18.128109083,
-15.8312247021
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_143660",
"chig_aimd_train_dir1_file189_ix87_37487"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886061441319507092734824
|
4886061441319507092734824765465724367302139237633573150847418171474681823030315430539404388408671788727554093825838386032740886497251063249589626555607120
| 2025-04-16T16:56:02
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.732592
|
[
[
3.234404013325698,
0.5861254126434182,
0.16839530862690558
],
[
-0.8669381135315093,
-1.4859280858092727,
-1.302463546984249
],
[
-1.4798190507337827,
-0.7649661356112708,
0.30383288855485696
],
[
-0.587866179430169,
0.8385309340328556,
-0.5874711082010357
],
[
1.624979188138637,
-0.14385044523208554,
1.1072920113760008
],
[
-0.12308512090481302,
-0.41296799445328847,
0.0971003479705434
],
[
-1.739079841364488,
0.9954814139751884,
-0.7713310230227163
],
[
0.5029917738645823,
0.08506016681342064,
0.7292165486387412
],
[
-0.35184545534986106,
-0.08185208317921648,
0.12050557130727689
],
[
-0.6942072882400836,
-0.0588915646397248,
0.1816978259816987
],
[
-0.48441802463518774,
-0.8193520688856055,
-2.068217542018499
],
[
1.3625664700110662,
0.2545415335581922,
1.0653812196586951
],
[
0.5506207934524343,
1.1679021546383122,
1.0399386880137331
],
[
-0.8412901195952316,
-0.33590519412738007,
-0.33427170278775314
],
[
0.03543028856891971,
-0.02273148302446318,
0.3574610201032149
],
[
0.6553700334587848,
-0.20103525459645138,
0.7952787080609842
],
[
-0.17672094239086142,
0.0446344065558704,
-0.28338515375615203
],
[
-0.02321155990239808,
-1.685294286505702,
-0.1565716212569927
],
[
0.7737347680185648,
1.1737133393246564,
0.5000944034416973
],
[
1.1048788675674193,
-0.1590651447787514,
0.6292394591970579
],
[
-1.1092043894898527,
0.2040285043379932,
-0.9966697569719813
],
[
-0.4920527994039253,
-0.39551492710933717,
0.2488393359151526
],
[
0.27981421173159016,
0.7955757747622122,
-0.049991033202093554
],
[
-0.16226767456906802,
-0.533916218819301,
-0.360598016712569
],
[
0.37126399022179796,
-0.13850368815557343,
-0.047287007840327556
],
[
0.29125221035827087,
0.9141611256341847,
0.05496640928214511
],
[
-0.359034839594429,
-0.5660852554268635,
-0.2006224061688283
],
[
-1.1026871536914726,
1.1127524494599068,
1.5318670361436761
],
[
0.024697404982595424,
-0.5346871582024503,
-0.695322116956393
],
[
0.14299963770981608,
0.5848418189109855,
-0.6177480827155518
],
[
-0.27563322580716376,
-0.006696724821735381,
-0.14069219653024642
],
[
1.3560906091251361,
0.3628444200321474,
0.5375083313021898
],
[
0.5404710798011368,
-0.48770397909277785,
0.10576635807772362
],
[
-1.099494365577353,
-0.44110291587135253,
-1.0160305139079726
],
[
-0.2975317900745299,
-0.4827995131635672,
-0.6592613351310116
],
[
0.2308421633019511,
0.9939544606541241,
3.211361602119966
],
[
0.4000878168575637,
0.0033187033606704316,
-1.2614231549871506
],
[
-0.21846298541887535,
-0.1887830776942286,
0.41656447980591144
],
[
1.7446477753077447,
-0.7237098838522569,
0.05294309034747166
],
[
-0.4513409767296553,
-0.035376366486373816,
-0.05440383292406153
],
[
-0.37098681232261516,
0.39551980611085136,
-0.5751910750029398
],
[
-0.4031057663741998,
-0.18560345444866733,
-0.1551830840932185
],
[
2.0605147306212848,
-2.5951633166840455,
-0.6754847689210165
],
[
-1.3071571954213745,
2.27117407829431,
-0.1537938802504867
],
[
0.3057043189750196,
-0.24129818192003183,
1.1123240714942795
],
[
-0.03499254172308431,
0.665328306845985,
-0.4598289182478306
],
[
1.091879038786207,
-0.21912958274231428,
-0.8910291182188288
],
[
-0.06076456243572243,
-0.3526931879855098,
-0.6544119885853319
],
[
-1.1246149620353991,
0.11440857727010276,
1.5264023585258273
],
[
0.6614337017114948,
0.24648545034191652,
0.1512444101190619
],
[
-0.8322691750533039,
0.2988351066195529,
0.17091982863848462
],
[
-1.2236421509714666,
-2.113971748810906,
-1.6442552904527068
],
[
-0.4148981470444917,
1.4504114201376959,
0.6154344781570477
],
[
1.0142357706159038,
-0.1822540566445614,
0.18253631490951497
],
[
-0.2830839890201888,
0.10845269875971239,
-0.2149682434385975
],
[
-0.3598814048616173,
0.540062062736666,
0.9200585949044737
],
[
1.835677366459519,
-0.5069657573332441,
1.0176334931204505
],
[
0.36726198991008546,
0.17575795320856788,
-0.6762392590213141
],
[
-0.48921589540192506,
-0.8093956567572094,
-0.18740680742327417
],
[
-0.22417153419941308,
0.11157039433295943,
-0.26098498296222855
],
[
-1.1293510194176437,
-1.0622607893411529,
0.11844908985645555
],
[
-0.017390592722777924,
0.1561285954022686,
0.06367937807818759
],
[
-0.3334108896388425,
1.0103718735305423,
-0.495614399759665
],
[
0.1076748095885724,
0.16989801116074502,
-0.326862124007476
],
[
0.05879293969221809,
0.2132997745833748,
0.022265270347707696
],
[
-0.428745817306897,
-0.30346093611928987,
0.8142546252489873
],
[
0.04113603185555828,
-0.031189516508259178,
0.07496692495153956
],
[
0.40822906899095707,
-0.07451278052448589,
0.009156157919082754
],
[
0.5338362363923594,
0.8942677058167663,
-2.2397144697317883
],
[
-0.04385483572107412,
0.2173442790800574,
0.40310870792502906
],
[
-0.04538343260985434,
-0.3243160797895517,
3.345777541444187
],
[
0.4349250441526367,
1.686349092346719,
-0.9301601335179537
],
[
-0.04176906665547475,
-0.1663376951824256,
-0.38826077704489265
],
[
-0.6555339766173044,
-0.7072757169254634,
0.2702229872881954
],
[
-0.27728674744804327,
-0.7071883574917708,
-0.5714342710484155
],
[
0.29979826179130126,
-0.20479958249921126,
0.30546926430140253
],
[
-0.0428966711175227,
0.17341310725776912,
-0.4775268200375362
],
[
2.1479202168636213,
-1.2825242759813797,
0.19179947344072273
],
[
-0.29429439161416165,
0.017816020974160084,
-0.5155670614855971
],
[
0.2592910632976573,
0.17092509404168035,
0.16517697174244741
],
[
-3.048731662368755,
3.0491496374215052,
0.45147379278370164
],
[
1.3835719484256968,
-0.21064395963422816,
0.39507678569840443
],
[
0.028856357847757884,
-1.4646552555269527,
-0.5769102087378011
],
[
-0.07316507676657984,
0.749963165138122,
0.16962669731525046
],
[
0.758697388747788,
0.5038242953354435,
-0.7501521318872296
],
[
-3.225166452545323,
-0.4371597193648386,
-1.0963305330991016
],
[
0.8099307142406065,
0.18478602169135672,
0.48231361304902304
],
[
0.712761031658473,
-0.2600956849344276,
2.0124501002814004
],
[
-0.3986149897044404,
0.3318543711468626,
0.09911589805450688
],
[
0.7255747780974965,
0.2893588883780516,
-0.394830617894735
],
[
0.3812907084082653,
0.12629513926856353,
0.0034184330904497378
],
[
-0.22373274787863154,
-0.1526845509552927,
0.9112529196373849
],
[
-0.05627292860730326,
-0.039931073586458865,
-0.7665244990352231
],
[
0.4383024479152389,
0.3668881707734371,
-2.558493573971963
],
[
-0.21482277409004982,
-0.9715606491611145,
1.4678727543007215
],
[
-0.6708275265972531,
-0.6135816086232923,
0.7609878092053995
],
[
0.05278971064900671,
0.6236300061210052,
0.29120947487651955
],
[
-0.020675583897302768,
-2.5842385683360023,
-1.475079355189227
],
[
0.6657165670651964,
1.9800441150877537,
1.130693702674828
],
[
-1.21230441813887,
0.03825898017461774,
-0.43214930862528067
],
[
0.5335516352270693,
0.33651343663348976,
0.47538455197113444
],
[
-0.971835973964909,
0.15974613148312,
-1.1955114010588803
],
[
0.6573006568069663,
0.2332031782583255,
-0.25113483401739617
],
[
0.36411695777843833,
-0.11935477458092038,
1.3823956056501405
],
[
-0.1990573405804982,
1.0565454540409407,
1.0439269193641174
],
[
-0.7859860278970785,
0.9394542613275958,
1.0136504101643022
],
[
1.41757976723247,
-2.253202889833623,
-2.0140474249678624
],
[
0.37130528622122855,
-0.4694474411536851,
0.7729822316957837
],
[
-1.3853166581422824,
0.7079369971440732,
0.8194701853489215
],
[
0.3627439964120245,
-0.4007332382803985,
-0.9421564227094192
],
[
0.7985972563167543,
-0.3172846739676868,
-0.6642095705746424
],
[
-0.5780854358465304,
-0.010090950663177842,
0.43591959582157996
],
[
-0.3740848912076772,
-0.1399013220856956,
-0.1962696456489845
],
[
0.15676104515738554,
0.4808008831194336,
0.08448591677073262
],
[
-0.22201622915796704,
0.14671260412145495,
0.511016207517773
],
[
-0.287058886791421,
-0.6250004368285188,
-0.5626120567009011
],
[
0.4975387236719819,
0.24157562649079767,
-0.016834982479516584
],
[
-0.27842690996474145,
-0.017281817928284118,
0.31496778227375083
],
[
2.954065827308238,
-0.1491685323922824,
-1.6122357749690708
],
[
-1.0339930056096862,
-0.00855604889625577,
0.943415689462746
],
[
-2.1408854150607803,
0.38509909698727585,
0.6167241645188112
],
[
0.8893016768478141,
-0.47393736610706183,
0.333771737107773
],
[
0.5793453284617358,
0.9158445580305822,
0.6642954850837371
],
[
0.39219248490422703,
0.008826769533534992,
-0.47839324689538365
],
[
0.07250899392270074,
-0.9963166375366816,
0.8351819879377578
],
[
-0.3017496855229597,
-0.2342179316602532,
0.7285403157635111
],
[
-0.34168730616889603,
0.13443400224226393,
-0.2555588992531782
],
[
-0.7991830984098887,
-0.8269657575513129,
2.3531220108596584
],
[
0.44514608973125847,
0.7666180599437906,
-2.0794207825756703
],
[
-0.1069548589005555,
-0.17806719033961516,
0.07235684962116129
],
[
-0.9636199939232155,
0.7012613203294277,
2.01230325403672
],
[
0.7362815496377918,
-0.037006094491313604,
-1.4825949821831184
],
[
0.1295092284556633,
-1.2453923805313367,
1.2082338532977919
],
[
0.22350276812850797,
0.24742184855778707,
-2.352118158338972
],
[
0.5086349037519788,
-0.48540780886929946,
0.6566100481564994
],
[
0.2085125053726325,
0.17238758358925296,
-0.2606859515989296
],
[
-1.3775844965441022,
0.16431549191457917,
0.4771072748878125
],
[
0.5313929015509841,
-0.6391936971357108,
0.22786541182375586
],
[
-0.7236695865106935,
1.1625994745648822,
-1.124243366068989
],
[
-0.026780915503154767,
0.02272887073140484,
0.19164540529419138
],
[
1.3424116576194978,
0.5556029642155761,
-0.4627901973319324
],
[
0.07596458416076673,
-0.7153284694680897,
-0.16631137632986284
],
[
0.7952523864872828,
0.37769059033560803,
1.7228194082529056
],
[
-1.3482109400455953,
-0.4285090809696236,
-1.0515353671168763
],
[
-0.6076505713872035,
0.3515162628862927,
-0.3577134927850262
],
[
2.4598228106545976,
-0.7405848180887344,
1.3553970371547315
],
[
-1.6746170964631537,
0.9665498710678452,
-1.279659681672961
],
[
0.6063895059612605,
-0.3513080413604342,
-2.0965031981883064
],
[
-0.039607824089598204,
0.09132854088091485,
1.1625635609776073
],
[
-0.012549238161173587,
0.8202492500519377,
0.7359458835854882
],
[
0.21586971856164433,
-0.14090488344455146,
-0.10089649414698156
],
[
0.8797256771749001,
0.9800278120649215,
-0.58783956125236
],
[
-0.31301985248405795,
0.09157410459181455,
0.6106092082457223
],
[
-0.5568331746509062,
-1.0093732075000321,
0.5496987274735828
],
[
-0.47413166628783027,
0.274280098820023,
-1.527665829438295
],
[
-1.9697001148613806,
-0.39539481060914844,
-1.501468007678286
],
[
0.3234543795494566,
-0.19585352097048403,
0.15192645806748545
],
[
0.6328273784053604,
0.40583963718415733,
0.6869251077268953
],
[
0.027369331793407083,
0.2542437838511749,
0.013232467083750605
],
[
0.6316025340553544,
0.9301277737376934,
-0.4081976153498515
],
[
-0.5225321177849187,
-0.716208374125435,
-0.09839782495212565
],
[
0.1613845589681718,
0.3011482376999403,
0.15224167748433032
],
[
0.7937845172486931,
-1.8707352590472794,
0.9871247673945805
],
[
-0.06505700891844324,
-0.3351892353496929,
0.3441878393436946
],
[
-0.24872286846182967,
0.31412823754415686,
-0.6084942087092555
],
[
0.03480187426235017,
0.18626031281704813,
0.373124247646859
]
] |
[] | null | null | null | null | null | null | 4.335425
| 1.279006
| null |
CO_1246767593944859708914942
|
12467675939448597089149426869463184789869418661359797727832033741592313109007586322513249064469790278680243483654453404932430870176978741037702007869029243
|
3704337814979062711015719722304877618884018477872831969749912684656908559312407540766961599885963718172410365474875919207024424558389031673892196169103880
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.177836236,
-8.4657088592,
-17.8964570956
],
[
11.9934047838,
-8.1970725026,
-17.2307449683
],
[
10.4207828323,
-8.4960141996,
-17.2481062915
],
[
11.1703840465,
-7.6364080205,
-18.4700394405
],
[
11.3959008663,
-9.6353813391,
-18.9224581012
],
[
10.568608821,
-9.4928518405,
-19.6214492653
],
[
12.7895522055,
-9.408167835,
-19.650256205
],
[
13.6094727833,
-9.568402528,
-18.9769602891
],
[
13.0087252895,
-10.125855829,
-20.4651107041
],
[
12.7881629744,
-7.9878362366,
-20.2524519196
],
[
13.7179148795,
-7.0595754526,
-19.7671241572
],
[
14.2882391666,
-7.4712399203,
-18.9849971641
],
[
14.0262344677,
-5.9426350273,
-20.5375144517
],
[
14.9143956367,
-5.326215434,
-20.2716492011
],
[
13.1520229426,
-5.5436042741,
-21.5536209073
],
[
13.3754754367,
-4.3476333898,
-22.191065426
],
[
12.8946337965,
-4.3499421343,
-23.0232855935
],
[
11.8833382391,
-7.5778591836,
-21.2632107143
],
[
11.150805133,
-8.3431111954,
-21.6737361218
],
[
12.0430949443,
-6.3397513092,
-21.8659618962
],
[
11.4355047961,
-5.9955926819,
-22.652108705
],
[
11.4002979106,
-10.9194676844,
-18.0261216026
],
[
10.9464383282,
-10.8910763992,
-16.8849837374
],
[
11.9816223572,
-11.9887232966,
-18.5897415547
],
[
12.067914132,
-11.9636521763,
-19.602198777
],
[
12.3340352081,
-13.265206411,
-17.890472974
],
[
12.244362641,
-12.9860266906,
-16.8266826794
],
[
11.4959528445,
-14.4784587167,
-18.4077367392
],
[
11.9181617635,
-14.7072466098,
-19.3677816347
],
[
11.6237145935,
-15.3346525851,
-17.7011084871
],
[
9.9929962138,
-14.1000701314,
-18.5102024117
],
[
9.3047904201,
-13.3084357775,
-17.5649378499
],
[
9.8022793792,
-12.7610748718,
-16.7715791558
],
[
7.9763092062,
-13.0164896158,
-17.627044056
],
[
7.5779386707,
-12.3541800191,
-16.8408623502
],
[
7.1848404273,
-13.5852465764,
-18.6852097484
],
[
5.8245601824,
-13.3902905847,
-18.4646347921
],
[
5.4213372227,
-13.3358738304,
-19.3525524146
],
[
9.1927095923,
-14.516933842,
-19.5742164839
],
[
9.7274094563,
-15.0648184239,
-20.3562100102
],
[
7.8174443146,
-14.3473447912,
-19.6395363296
],
[
7.3047123005,
-14.7442914356,
-20.4995565195
],
[
13.8237520822,
-13.5518727721,
-18.1121869604
],
[
14.3254052751,
-14.6307546363,
-17.6892074705
],
[
14.517917229,
-12.7474619577,
-18.9656404042
],
[
14.1082611535,
-11.9533578808,
-19.4084160253
],
[
15.9601332625,
-12.897279791,
-19.1234629622
],
[
16.1358955476,
-13.9346100953,
-19.3828088866
],
[
16.5917488204,
-11.9080876933,
-20.2340381163
],
[
16.4751899455,
-10.9257504925,
-19.7714826594
],
[
17.6437547847,
-12.1833011896,
-20.4614367235
],
[
15.6660789853,
-11.907407122,
-21.4351471343
],
[
15.9675171385,
-12.7602887954,
-22.3192706561
],
[
14.5648054531,
-11.2283683515,
-21.3406829539
],
[
16.7149751016,
-12.7382162045,
-17.7978547412
],
[
16.3075517739,
-12.0316898349,
-16.9007881375
],
[
17.8534306534,
-13.4654712888,
-17.7108807708
],
[
18.5257758053,
-14.2228040015,
-18.7572098203
],
[
18.125172001,
-15.2166126546,
-18.826974036
],
[
18.4615134536,
-13.74826914,
-19.7273335852
],
[
18.6910497408,
-13.565694804,
-16.45609876
],
[
18.0304826052,
-13.9337566818,
-15.6618837454
],
[
19.7609906759,
-14.6687663774,
-16.8069230698
],
[
19.3060939664,
-15.6589040439,
-16.64595653
],
[
20.6496520509,
-14.6089633036,
-16.1762872251
],
[
19.9771468876,
-14.3043539501,
-18.3090470796
],
[
20.5645777176,
-15.0072315078,
-18.902951572
],
[
20.3643272309,
-13.2862908996,
-18.3639160327
],
[
19.322318987,
-12.2437456105,
-16.0687766295
],
[
19.7623605162,
-11.5183704835,
-16.964086515
],
[
19.3966346509,
-11.9957847688,
-14.7675637547
],
[
19.063136453,
-12.7940038708,
-14.1523144549
],
[
19.9419112045,
-10.7575801862,
-14.0455602215
],
[
20.480666421,
-10.1201019424,
-14.7909876033
],
[
18.7767889967,
-9.8960801692,
-13.3927826821
],
[
19.1368447402,
-8.9245489188,
-13.0455818607
],
[
18.1272475607,
-9.670645793,
-14.2353515901
],
[
17.7814176543,
-10.4735734968,
-12.3506916873
],
[
17.2190983781,
-11.3294255473,
-12.7116059879
],
[
18.313098496,
-10.8529195258,
-11.4676336015
],
[
16.8977343585,
-9.365064992,
-11.9069456635
],
[
15.6648669752,
-9.4734026961,
-12.2277757177
],
[
17.4332805414,
-8.3567684591,
-11.3313136048
],
[
21.0889458165,
-11.170919594,
-13.0702746752
],
[
22.2179356962,
-10.7211620639,
-13.1181874508
],
[
20.7449803102,
-11.9555016517,
-12.0248586586
],
[
19.7862277965,
-12.3358846746,
-12.0812482468
],
[
21.5883806065,
-12.4021472435,
-11.0053632308
],
[
22.3261551407,
-11.6220260265,
-10.7750638387
],
[
20.7561255481,
-12.7500049572,
-9.708346775
],
[
19.9447572866,
-13.4451981988,
-10.0202062849
],
[
20.178165378,
-11.6148554963,
-9.0939660686
],
[
20.0967274004,
-10.8210685674,
-9.6289022258
],
[
21.5734464563,
-13.3899252629,
-8.5609329385
],
[
20.7811015455,
-13.4930253349,
-7.8675747477
],
[
22.1528225411,
-14.2335756975,
-8.9550390599
],
[
22.3288799878,
-12.6985820771,
-8.2131018393
],
[
22.4353318991,
-13.582076422,
-11.4112917498
],
[
22.0251953976,
-14.5680647855,
-12.0734822012
],
[
23.740869882,
-13.4781654775,
-11.0020091608
],
[
23.9078379099,
-12.8250801399,
-10.263795452
],
[
24.6332839112,
-14.5683317907,
-11.2176813053
],
[
25.6087801372,
-14.2675653928,
-10.8716639895
],
[
24.5945869506,
-14.7749462664,
-12.3371011389
],
[
24.345196408,
-15.7785475353,
-10.3503320469
],
[
23.8361455161,
-15.7620314182,
-9.2458024239
],
[
25.0077920144,
-16.8284434571,
-10.7639642529
],
[
25.0804906702,
-16.8853615548,
-11.7893898208
],
[
25.151882683,
-18.0287029013,
-9.9436818504
],
[
24.3128144915,
-17.9909211447,
-9.1936864188
],
[
25.0947112568,
-19.2519205643,
-10.8165129413
],
[
25.9091289068,
-19.1542870919,
-11.5897234318
],
[
23.8149439836,
-19.2159984553,
-11.4227148604
],
[
23.5652425973,
-20.1280739025,
-11.6661282641
],
[
25.3459081369,
-20.5192774585,
-10.0210047874
],
[
25.0005586759,
-21.3874247079,
-10.5478605666
],
[
26.3863610618,
-20.6952373309,
-9.7901404508
],
[
24.8105310983,
-20.4887927751,
-9.0777756002
],
[
26.4408476315,
-18.0125067973,
-9.1710554897
],
[
27.5173164841,
-18.1664667414,
-9.7899196474
],
[
26.3325810653,
-17.8801994656,
-7.8373113179
],
[
25.4245618909,
-17.4304235034,
-7.6019654783
],
[
27.4234979903,
-17.7750501756,
-6.906890198
],
[
28.2295483341,
-18.3707441668,
-7.313772253
],
[
27.9095103634,
-16.258921997,
-6.7159787655
],
[
27.2959309433,
-15.7946631402,
-5.9560759061
],
[
28.9167101649,
-16.3341089631,
-6.2683944375
],
[
27.8228968867,
-15.3000751236,
-7.853003007
],
[
28.5925518203,
-15.3449786969,
-8.9360080565
],
[
29.3312810364,
-16.0642503291,
-9.254728276
],
[
28.3182572686,
-14.2341251605,
-9.726997873
],
[
28.539713725,
-14.0565043967,
-10.6619604604
],
[
27.3594871351,
-13.4509337505,
-9.0794450409
],
[
26.9892365279,
-14.1070329938,
-7.836122363
],
[
25.890003151,
-13.5595426797,
-7.1375568095
],
[
25.4817457659,
-14.0627881177,
-6.2519543489
],
[
25.3484610188,
-12.3498613846,
-7.5540243592
],
[
24.4949775059,
-11.861109137,
-7.0513703286
],
[
26.7891795003,
-12.2643880241,
-9.4672599592
],
[
27.0950190339,
-11.8023295418,
-10.4107350244
],
[
25.7398702576,
-11.7111858609,
-8.7169003617
],
[
25.3516316599,
-10.701681732,
-8.9378722058
],
[
27.2411526004,
-18.3994524467,
-5.4796749702
],
[
28.1670517626,
-18.1544615005,
-4.6744612646
],
[
25.1703142457,
-21.3101737275,
-4.1154225302
],
[
24.0728970632,
-21.26029621,
-4.7998314935
],
[
25.836768829,
-22.1972481965,
-3.4987973463
],
[
26.1036625703,
-19.1012578824,
-5.1845481395
],
[
25.617298917,
-19.4164971261,
-6.0493106071
],
[
25.8110638187,
-19.8455793387,
-3.9329468165
],
[
26.7363357395,
-19.9072877719,
-3.362103459
],
[
24.8213503224,
-18.8664084473,
-3.216045788
],
[
24.1152239546,
-18.6571749827,
-4.0329157002
],
[
24.3122998099,
-19.2583696923,
-2.3645472519
],
[
25.4344267271,
-17.5276390377,
-2.692789934
],
[
26.2572339811,
-17.4582238408,
-1.5405161198
],
[
26.4392929651,
-18.3732268632,
-0.9998694856
],
[
26.637653566,
-16.2303830183,
-1.0553841599
],
[
27.236000431,
-16.2107345698,
-0.1450500417
],
[
26.3214647403,
-15.0624815504,
-1.732377907
],
[
26.8144800131,
-13.8049330877,
-1.3674739029
],
[
27.3816098249,
-13.9896460895,
-0.6083633472
],
[
25.1310121586,
-16.3022708579,
-3.4076555102
],
[
24.6149008764,
-16.2963053675,
-4.371814997
],
[
25.6105625598,
-15.1066087403,
-2.9193204327
],
[
25.4706765083,
-14.2151140023,
-3.5277021632
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_33777",
"chig_aimd_train_dir61_file6185_ix44_1229644"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886355053128395691535371
|
4886355053128395691535371573394869842881218779611129113596890021204202988993476837280250718135330853619059812730406384776101149797406120686517399859150736
| 2025-04-16T16:44:56
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.079543
|
[
[
-1.627730770839758,
0.08181561447966662,
2.017253157538314
],
[
1.5177986842617517,
2.35959864727009,
4.876906855143633
],
[
0.045905564684889905,
0.0066468000917964745,
-1.0190189662821585
],
[
-0.04893146536852234,
0.31645996488575323,
-0.1409336213893318
],
[
2.7713069695204005,
-0.7428681989607814,
-0.4499276064549952
],
[
-0.9721325998416833,
0.2606708002991912,
0.044051081515943245
],
[
-1.196829215830377,
-0.3561967165223349,
0.22713183911589513
],
[
0.1953595499588451,
0.17985865738080659,
0.010537230999670476
],
[
-0.4945533026461993,
0.18878168447126417,
0.024392275547688386
],
[
0.2597406416541361,
0.3400760274836808,
-0.6260566494981932
],
[
0.4697335416663453,
-0.5064109552681477,
-0.3352904263309018
],
[
0.6194515481343404,
0.4191231637126441,
0.7536060703941639
],
[
-0.397448402210774,
0.4516509906083537,
0.9017598167308554
],
[
-0.4978539893481829,
-0.1754145727283264,
-0.6114464264018112
],
[
2.276673907580625,
-1.1371353806176345,
-0.7718406378601806
],
[
-1.9583479681576068,
0.1853100640056912,
0.44154541110404916
],
[
0.4967129152500529,
0.40268877365248523,
-0.16229853500195823
],
[
0.7139453337644414,
-1.533772633180131,
-1.254144473858205
],
[
0.7698007607971113,
0.3376803561060657,
0.7231128578794664
],
[
-1.4918450928547273,
1.315901958000848,
1.3760098879226934
],
[
0.5412307182956704,
-0.006512843880675719,
-0.3368149306272239
],
[
0.33462203305598526,
1.2494656801167103,
2.072532397077611
],
[
-0.06401092160550849,
0.2206618531682078,
-1.027116089710836
],
[
-0.5454535526106635,
-2.729117179462187,
-1.3582599171458303
],
[
-0.18057414812265407,
0.28864060846913664,
0.21924300796267968
],
[
-0.15815755253612626,
0.4920653193626351,
0.6645187653906214
],
[
0.11610283707699934,
0.4277627706119648,
0.06690784031938542
],
[
-1.2328297244357145,
-0.2263633433152108,
1.490881747203277
],
[
-0.44845220238361544,
0.39546993308254585,
-0.26560160957121204
],
[
0.5800763432993101,
0.2748573040192333,
-0.28868391266885574
],
[
0.044742789506405464,
0.37932040813812173,
-0.08925439107714789
],
[
0.07660073466438301,
-0.326076582994586,
0.4093006533725966
],
[
0.09637684891778892,
-0.0027781437350191712,
-0.9364001669269034
],
[
-0.594808065234291,
0.28841793769729923,
-0.4686187619305306
],
[
0.602729013986431,
-0.15899291215454972,
0.9975874555233758
],
[
-0.9312342077414144,
0.12109668152474562,
-0.35722515453029424
],
[
0.08466379488003531,
0.18430942787083296,
0.01805321990499589
],
[
-0.007707154334423799,
-0.20611242302934288,
-0.3176499215177374
],
[
0.1432523688997946,
-0.6216357571100216,
-0.4819866927361877
],
[
0.47311661628179486,
-0.2750434326207786,
0.4638909278291427
],
[
0.49292817064435895,
0.24356261278285138,
-0.46791188087122115
],
[
0.36689576819241515,
0.0074044929722291725,
-0.5987388424642233
],
[
0.4334531884459945,
0.1441999292262123,
-1.094683240144483
],
[
0.5139911793713223,
0.0607688863249617,
0.19743780051848592
],
[
-0.9316021845934833,
0.24056602692538298,
-0.43925223141189484
],
[
0.48676479443097836,
-0.17951993548985246,
0.4740269976914876
],
[
-0.02305058278495513,
-2.7303455585712375,
-0.0966596051511067
],
[
0.0655249984987061,
-0.12541325906459283,
0.5413781196526257
],
[
-0.8026807846621343,
1.9650186135869765,
0.44149918168033236
],
[
-0.018579131641550235,
0.10198682717359193,
-0.21640822644878938
],
[
0.018794915211584863,
-0.03382685220515666,
-0.5000638015169744
],
[
0.05694726484892752,
-0.8826863004645986,
0.908884824278367
],
[
-2.3953555513843217,
-2.6700547300393676,
-5.6958110028461695
],
[
1.3016967573374685,
1.118670615710406,
-1.3766004620758574
],
[
-1.5361598146053064,
1.5297999749059685,
0.3068590150929934
],
[
0.4684782423331008,
0.13015554785423686,
1.413682032788587
],
[
0.4101942290302806,
-0.9974825665148064,
0.0527975094322413
],
[
2.296130222740918,
-0.45250124573948686,
0.8204398576476226
],
[
-0.43279964442443153,
-0.3172851202344176,
-0.04931365744865038
],
[
-0.2414223284264908,
0.14890865549233387,
-0.24455783657302937
],
[
1.9265718204260185,
-0.5263230638654877,
-0.781765057562028
],
[
-0.19335856068754326,
0.2425348332904338,
-0.7562711045608955
],
[
-1.3475738480280224,
0.312828273441892,
0.950410400730557
],
[
0.0922331425922159,
-0.42811579208627476,
-0.20682315449977473
],
[
0.37439154175906303,
0.38165433960198614,
0.361273661821861
],
[
-1.1983843628685014,
-0.02266886418294391,
1.4220899918798209
],
[
-0.12991215561194192,
-0.0769928153621923,
-0.5686299989405358
],
[
0.313941695329544,
0.3152116207827766,
-0.12510866297285186
],
[
-1.3139951255674676,
-1.1727362519232636,
-0.8425057692179
],
[
0.8317739686447394,
0.6444877403152165,
0.6835139781724545
],
[
0.9592751491955663,
2.554938667617186,
-0.32794583378272807
],
[
-0.6661880424240091,
-0.8053107433522806,
0.4474422436279052
],
[
1.3565642015297814,
-0.6674181766674582,
0.06882374502886626
],
[
-0.057801666995290824,
-1.0834270489512468,
0.70084293166361
],
[
1.7335505339836927,
-0.0954538659152284,
-0.660967772033154
],
[
-1.0919867468943687,
-0.017450117629706226,
-0.48211382161055494
],
[
-0.20270100775534886,
0.636528211259971,
-0.2753080034848163
],
[
-0.17871652203862162,
-1.9146961320974132,
-0.47157497697569317
],
[
-0.05915489194342121,
0.5396421883291714,
0.06337187581041923
],
[
-0.615257810954423,
0.6449402057997524,
0.629190261011126
],
[
2.7171805104175006,
0.8297017073111627,
0.4475072733982263
],
[
-1.6752041331361347,
0.2539182105019478,
1.0033443834271263
],
[
-0.3818619026123028,
-0.5826650005477486,
-1.2151680872601638
],
[
-3.0966799286585838,
0.5128182842783754,
-0.18217794367671267
],
[
0.8947383267380578,
0.303964700508759,
-0.7591396472414264
],
[
0.9604773808837861,
0.1122876565360371,
0.10441801213110741
],
[
0.05980918972037712,
-1.236920910065122,
0.9541369075278817
],
[
1.4178787060770563,
0.8385193691937952,
0.47867244387940944
],
[
-0.15130166559639577,
0.7229110718464027,
0.03127873992189448
],
[
-0.2559751545463316,
0.31255413233338947,
-0.11022005923402482
],
[
0.879246560858892,
0.209578601217711,
0.05433691740468901
],
[
0.5521271450331396,
-0.2962936992218072,
0.09297563519241539
],
[
-0.050803742062790314,
-0.10974594437076786,
0.031185135475109253
],
[
-0.7651543513261242,
0.1249260255921335,
-1.4654396890364316
],
[
0.024526482103560565,
-0.3356102607988164,
-0.17988171630932362
],
[
-0.003627974368530377,
0.10502001778754029,
0.2387436559130837
],
[
0.04230943308028524,
-0.38740006729924886,
0.45570959876641265
],
[
-4.022846780392907,
0.40856506974330875,
0.7432195414925735
],
[
2.363080474726561,
-0.8460018499983702,
-0.05040731298549433
],
[
0.841248263041249,
-0.8546176469349198,
-0.25186125285187105
],
[
-0.4053333067609861,
0.2835999250626266,
0.7199240208585973
],
[
0.3337397854983032,
0.5414791337598254,
-0.8123194684838941
],
[
-0.07043422097819382,
-0.8859310786528567,
0.3361718004030924
],
[
0.11683587372055536,
0.2018196255197424,
-0.10625126497667785
],
[
-1.3348038629400032,
0.7099191561362462,
-0.894241397848758
],
[
0.3181085068429903,
-0.367376283173665,
0.4204514194929585
],
[
1.992210927150879,
1.1583235998162502,
2.19902408146629
],
[
-1.203479912592652,
-0.2219047740419498,
-1.7764437655820222
],
[
-0.16472227220311883,
-1.1616195653427588,
0.33399225818011447
],
[
-0.36028750486550637,
-0.6112062995258392,
-1.2298751094200502
],
[
0.2737304342646081,
-1.0201403338945296,
-0.2646698672234903
],
[
-0.17863929340394585,
0.4018776621001481,
0.8367652388953679
],
[
0.05292265187542876,
-0.14271565968526578,
0.5042446840381338
],
[
-0.2012943396450666,
1.2130891074353776,
-0.7521105162914331
],
[
0.6072920123958376,
-0.21867233893839244,
-0.15059711655286867
],
[
0.3838231278852072,
-0.5807196830511141,
0.06182728406893388
],
[
0.06789140947292918,
-0.11345956385567134,
0.31674569804470215
],
[
-0.5359471025192891,
0.34251675275313637,
-0.22583537167673437
],
[
-0.2849108825648453,
0.12588513443077998,
0.5383528067349315
],
[
-0.1145828362650642,
0.2792353656858026,
-0.054112167682959345
],
[
0.1891985792319891,
0.47596214901430345,
0.10372907970201968
],
[
-0.08680908068914717,
-0.44769209041096514,
-0.3344223096459822
],
[
-1.557440258633436,
0.9944825193690356,
0.4441380031189067
],
[
0.1675902978673151,
-0.1486922651083909,
0.8945756516301269
],
[
0.8559812938438975,
0.9850389683964565,
-0.5259944319564713
],
[
0.2940639955298319,
-0.012861494258080407,
0.0943105822525532
],
[
0.02865370105034141,
-0.4285439061014576,
0.07818478563674229
],
[
0.5536035613680795,
-1.273137400883612,
1.1905584063438337
],
[
-2.294543937713766,
0.7021863496282172,
-1.8586916329286856
],
[
-0.2709448318886796,
-0.17793533484749546,
0.031990053715987246
],
[
-0.8636689294511259,
0.8968398811286898,
-1.390990493357669
],
[
0.6148610771096036,
-1.1678861842758543,
0.03914890950657445
],
[
0.6047576255356861,
-0.7939289525645719,
1.9891073080276227
],
[
0.33780444818975264,
0.4733175669253077,
-0.8515695472025687
],
[
1.1059795599686892,
0.7490924606503915,
1.7156909693496165
],
[
0.22723928327361234,
0.4104686313680889,
-0.6224992424170398
],
[
0.062494790252666015,
0.05909511941288008,
-1.0352068701654313
],
[
0.49616172141474335,
0.21612628655705232,
0.055092983044237445
],
[
0.8232965035101835,
0.4313224144690494,
0.8779007673402847
],
[
-0.3834447399568454,
-0.34739794478388036,
-0.04766981217664115
],
[
-1.53597787383607,
-0.5044468700785721,
-0.012761076080234685
],
[
0.17163396697444672,
-0.5095441504468742,
0.5500279389851214
],
[
-0.15390153121473768,
-0.9653252879471449,
-1.6214319662792727
],
[
0.6835594647253328,
0.04183729648479225,
-0.5281612773467302
],
[
0.3016612594029349,
-2.198609164973329,
-1.396873567804751
],
[
-0.12005361739679818,
1.1593671156532057,
3.3481187519538125
],
[
-0.5420690820511108,
1.1697042531680233,
-0.9974249981065333
],
[
-0.11558306695027068,
1.4612174696987625,
-0.006298012709151942
],
[
-0.5426785762809776,
-0.4491556167123454,
0.7536154501589265
],
[
0.8608840019175709,
-0.3520859196470198,
0.663191666094213
],
[
0.16372175579835913,
-0.5479278648938891,
0.0026924523592898363
],
[
0.21581064264258545,
-0.33362914400272814,
0.3723498415331301
],
[
0.002248196549917414,
-0.27046116038665086,
-0.38062185798206355
],
[
0.14096324914643513,
-0.6591427206993313,
0.21999454290645507
],
[
-1.3207675443017068,
0.9690930063886035,
-1.1184780951542836
],
[
-0.11027378811572992,
-0.3841376996710647,
-0.6942058161040996
],
[
0.41194140137730156,
0.07800672249001464,
-0.33677049987612334
],
[
1.2641309926640987,
-0.6179862666985617,
-0.31629912654637904
],
[
-0.2174299405232621,
0.38465226970192407,
-0.2107921773327643
],
[
-1.0606735192618268,
0.2872319756967834,
1.7109640060125815
],
[
0.9111390998519221,
-0.19419363730755204,
-0.6695641373189435
],
[
0.6902307033629178,
-0.18336145937362486,
0.24108249631098688
],
[
-0.28414643853953997,
0.5097652130257976,
0.9579459763915428
],
[
-0.5531280179070562,
0.4542015845700213,
0.26429605625025776
],
[
-0.4730422829385922,
-0.3140266710458209,
-1.3304317333555875
],
[
0.4577835880230021,
-0.30485464616754737,
0.22744711023437347
]
] |
[] | null | null | null | null | null | null | 6.73121
| 1.270473
| null |
CO_8319117983863719290622899
|
8319117983863719290622899401652976709006424920490575505562309154579981402727267597727385144807409990639059305190314174115800524292023421130252061317372808
|
1337880038881149245395891518274418610819384137617113517337206243750316314045335088671185664114660224543861673612249648549883929111517155862531740486689989
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.3256347136,
-9.8198345629,
-16.1490601797
],
[
15.6259897035,
-10.1948409828,
-17.6957578327
],
[
15.6587510935,
-10.4750860541,
-15.4086571458
],
[
15.8749826453,
-8.9891467756,
-15.9273385278
],
[
13.8324884211,
-9.5140344097,
-15.586172935
],
[
14.0894087131,
-9.231202085,
-14.5599085408
],
[
13.1967616623,
-8.4432274473,
-16.4754191005
],
[
13.7474081097,
-7.514484433,
-16.3358868723
],
[
13.3909873521,
-8.7552932027,
-17.5137091789
],
[
11.6999889692,
-8.1514200218,
-16.085977189
],
[
10.5240045309,
-8.3987751689,
-16.8334605333
],
[
10.4696757239,
-8.9339311415,
-17.8087296452
],
[
9.2710289312,
-8.0177381703,
-16.347456329
],
[
8.3833007754,
-8.2194088249,
-16.9065269527
],
[
9.1253010998,
-7.432065449,
-15.081751586
],
[
8.0204014882,
-7.0389544038,
-14.4388425926
],
[
7.2413669893,
-7.5734306288,
-14.6998218276
],
[
11.5244100728,
-7.4957412208,
-14.8460414196
],
[
12.3964567716,
-7.3373652719,
-14.2640271644
],
[
10.2906396127,
-7.2895641668,
-14.3318676336
],
[
10.0930112368,
-6.9206874246,
-13.3148100478
],
[
13.213574894,
-10.9284857904,
-15.5421409073
],
[
13.1637247652,
-11.5480880828,
-14.4768726603
],
[
12.778744523,
-11.3432448821,
-16.733442768
],
[
13.0727048128,
-10.8402077986,
-17.565109324
],
[
12.4888610812,
-12.8106724402,
-16.9557038442
],
[
12.342290411,
-13.2739003138,
-15.9730142763
],
[
11.2065787948,
-12.9865544557,
-17.7650949418
],
[
11.44106179,
-12.8531552504,
-18.8203876746
],
[
10.8539393742,
-14.0316121486,
-17.6361550845
],
[
10.0152380676,
-12.1425342472,
-17.2165106576
],
[
9.1437380016,
-11.5664776269,
-18.140856423
],
[
9.387859683,
-11.6652210771,
-19.172314347
],
[
7.9676156545,
-10.9399796626,
-17.7751507878
],
[
7.2744613127,
-10.5616684497,
-18.5675618398
],
[
7.6418177207,
-10.8532245655,
-16.4184933923
],
[
6.4439120715,
-10.2146697317,
-16.1399657471
],
[
6.3682848925,
-10.1116089065,
-15.1734814293
],
[
9.6544477052,
-11.9829208811,
-15.8546743717
],
[
10.300350768,
-12.37652633,
-15.0974113722
],
[
8.4417338762,
-11.4188028104,
-15.431613996
],
[
8.136598165,
-11.3854210067,
-14.3696948647
],
[
13.585374167,
-13.6602744801,
-17.6228420942
],
[
13.3822589287,
-14.859784677,
-17.7597075431
],
[
14.6099542729,
-12.9058981875,
-18.130508127
],
[
14.4468402996,
-11.9110383475,
-18.1159646986
],
[
15.7973016648,
-13.2560473024,
-18.8912406888
],
[
15.5439343638,
-14.1564537907,
-19.481725502
],
[
16.3223549326,
-12.3058745219,
-19.9457091581
],
[
17.3657719086,
-12.5316919552,
-20.1628382888
],
[
15.7139423659,
-12.392090608,
-20.8394102003
],
[
16.255131281,
-10.8033658474,
-19.5478254721
],
[
15.4453780497,
-10.5553809782,
-18.5085579612
],
[
16.8118707697,
-9.9241261465,
-20.1142616638
],
[
16.9373095953,
-13.5456354209,
-17.883546677
],
[
16.9130801495,
-12.8361208679,
-16.8972383752
],
[
17.8539191806,
-14.4692807651,
-18.1483680151
],
[
17.9564127329,
-15.1212193833,
-19.4769207392
],
[
17.460670603,
-16.0839590674,
-19.4887066625
],
[
17.6021911183,
-14.4844373927,
-20.2694697663
],
[
18.7555948651,
-15.0073599997,
-17.0952992666
],
[
18.2720429448,
-15.7463851947,
-16.4178778792
],
[
19.8149595988,
-15.7911251431,
-18.0967358434
],
[
19.5222036766,
-16.8306967223,
-17.9771262258
],
[
20.8580597555,
-15.7284257328,
-17.829820637
],
[
19.5199141568,
-15.3464301735,
-19.5481303893
],
[
19.8668044221,
-16.1282877136,
-20.2101451019
],
[
19.9844480835,
-14.3948696853,
-19.7640695275
],
[
19.4942402,
-13.9416469251,
-16.162880721
],
[
19.9921997475,
-12.9948667265,
-16.7353283684
],
[
19.499474078,
-14.3195546171,
-14.8297683411
],
[
18.8090612132,
-14.9852990957,
-14.5894121829
],
[
19.9230148809,
-13.3333201639,
-13.7181500458
],
[
20.0375700644,
-12.3338204963,
-14.2393717889
],
[
18.9940645869,
-13.2864687946,
-12.4410103907
],
[
17.9856013457,
-13.5360213732,
-12.6810249365
],
[
19.3668831102,
-14.0976940646,
-11.7730710525
],
[
19.0820305268,
-11.8815548916,
-11.7646247745
],
[
18.8732518397,
-11.161757885,
-12.5487046277
],
[
18.3267521289,
-11.9246966268,
-11.0071194538
],
[
20.4415370698,
-11.7161026763,
-11.1338901338
],
[
21.4432931098,
-11.8174309539,
-11.9619517959
],
[
20.5376834861,
-11.4699622189,
-9.8979224252
],
[
21.3707146597,
-13.9366895501,
-13.1942424031
],
[
21.3446154672,
-14.7521546392,
-12.2804025407
],
[
22.4108962339,
-13.6021313111,
-13.9975514449
],
[
22.3597403052,
-12.7252311138,
-14.5687980906
],
[
23.7201942778,
-14.2024630555,
-13.7286329295
],
[
23.589553763,
-15.1959161313,
-13.2457481566
],
[
24.4418559231,
-14.3857372659,
-15.0371706624
],
[
25.4413388991,
-14.6922642875,
-14.8018516408
],
[
24.4974365897,
-13.0918208626,
-15.6821004794
],
[
23.7783143585,
-13.0470766127,
-16.3277783902
],
[
23.7717500682,
-15.4706717997,
-15.826950585
],
[
22.733754489,
-15.5606421287,
-15.4862410731
],
[
23.7454318911,
-15.2334098669,
-16.9082306901
],
[
24.2999062986,
-16.4146911153,
-15.7925043493
],
[
24.7628504381,
-13.3638470415,
-12.8089841132
],
[
25.9007947121,
-13.7104096065,
-12.6822558653
],
[
24.1469005896,
-12.3764555098,
-12.0752046952
],
[
23.1758753309,
-12.1836748845,
-12.3056910192
],
[
24.7733151816,
-11.8793759517,
-10.8467555372
],
[
24.6052758353,
-10.7752550782,
-10.776983454
],
[
25.8460646636,
-12.0345127414,
-10.9797470374
],
[
24.4980129851,
-12.6084381314,
-9.5151707291
],
[
25.2640705296,
-12.4017863972,
-8.5848638282
],
[
23.3502070677,
-13.3440011887,
-9.470480143
],
[
22.8189315653,
-13.4681230025,
-10.2784925868
],
[
23.0864861853,
-14.1449194262,
-8.2941320097
],
[
23.499185907,
-13.6353471432,
-7.3650414558
],
[
21.561857328,
-14.4604087331,
-8.1136818327
],
[
21.2769249863,
-14.9159005893,
-9.1091563723
],
[
20.778576589,
-13.3783710445,
-7.7203409638
],
[
20.6631794429,
-12.841972245,
-8.5030388639
],
[
21.4433492258,
-15.457904778,
-6.9716545944
],
[
21.8951261135,
-16.3940902573,
-7.2535934963
],
[
21.9996456138,
-15.0320967105,
-6.1369710486
],
[
20.4441249342,
-15.6839929827,
-6.6240917508
],
[
23.7692210868,
-15.5383804105,
-8.646843908
],
[
23.3467046682,
-16.2560203489,
-9.5467196774
],
[
24.8454929342,
-15.8732378532,
-7.8964975738
],
[
25.1455692763,
-15.2021182372,
-7.1850483911
],
[
25.558576316,
-17.1523160964,
-8.0368737951
],
[
25.4691551209,
-17.4090618344,
-9.1236079669
],
[
26.9436658657,
-16.9294021658,
-7.5095467193
],
[
26.8026419108,
-16.7041750237,
-6.4442689186
],
[
27.5609955776,
-17.8200408841,
-7.578241451
],
[
27.7219250463,
-15.7712533852,
-8.1456077792
],
[
27.6525420805,
-15.0810649423,
-9.2829754826
],
[
26.8921330657,
-15.0794617224,
-10.053951005
],
[
28.64357869,
-14.1282035374,
-9.4465336989
],
[
28.3162769564,
-13.1868552191,
-9.7590069113
],
[
29.4658652359,
-14.2488516797,
-8.3835577353
],
[
28.928578723,
-15.2876678321,
-7.5366263021
],
[
29.5734194186,
-15.6680717011,
-6.3887368692
],
[
29.165502311,
-16.4269826325,
-5.6910403165
],
[
30.7032229374,
-14.9138079015,
-5.9818842218
],
[
31.0896563967,
-15.1690005205,
-5.0044883486
],
[
30.6438305127,
-13.6050743895,
-8.0635091512
],
[
31.0929702865,
-12.8037030517,
-8.6651705127
],
[
31.282581639,
-13.9197473281,
-6.842930102
],
[
32.118565486,
-13.2605995478,
-6.6219627994
],
[
24.8345692316,
-18.1868868711,
-7.0807481984
],
[
24.1158593881,
-17.8899154547,
-6.1322911058
],
[
25.1638678329,
-21.6289120406,
-6.4181609026
],
[
25.1761187797,
-21.4845126195,
-5.2182674534
],
[
25.740670777,
-22.5789826283,
-7.0390163175
],
[
25.0842439985,
-19.4500457255,
-7.5731814149
],
[
25.6090648085,
-19.445295105,
-8.4616918964
],
[
24.2584446527,
-20.590210635,
-7.197384725
],
[
23.5058904141,
-20.1308229819,
-6.5349586046
],
[
23.691001192,
-21.2618634729,
-8.4150904543
],
[
24.562047689,
-21.649980257,
-8.9391354004
],
[
23.1117642637,
-22.1051589243,
-8.0581630905
],
[
22.760772121,
-20.4728517691,
-9.2322889373
],
[
21.5387909553,
-20.017384201,
-8.6454578456
],
[
21.3107950397,
-20.2211583973,
-7.5890716199
],
[
20.4893852253,
-19.4856049307,
-9.4137785693
],
[
19.5315933153,
-19.3713794452,
-8.9203494873
],
[
20.7093705659,
-19.2750437167,
-10.7976280901
],
[
19.6732681262,
-18.8281387507,
-11.6223515899
],
[
18.8936721603,
-18.5256349334,
-11.1229264037
],
[
22.9443211895,
-20.2662445543,
-10.621072195
],
[
23.8544843978,
-20.6600306898,
-11.1140598232
],
[
21.9633363911,
-19.5487044312,
-11.3256783514
],
[
22.0196719671,
-19.2832114601,
-12.3882934386
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_108439",
"chig_aimd_val_198422"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886739217901796017330227
|
4886739217901796017330227617794489824704569223345171156514118290884519176668382274958166900699304196927004862863848205587352683532863269772768045410426134
| 2025-04-16T21:37:22
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.020331
|
[
[
-0.1692866121338565,
-2.2170678454146424,
0.008975351864643844
],
[
-0.984586870265632,
1.6538768474281027,
-0.21348787056812968
],
[
-0.3909870477147335,
0.2768714118997375,
-0.18033756144800384
],
[
-0.016058062033719067,
0.3649004116780203,
0.29220577623758415
],
[
-1.852964814423571,
3.566984003292286,
0.48636298838380393
],
[
-0.1832894988632834,
0.41800499615926934,
-0.2514230352490574
],
[
1.69989351620213,
-0.23612233139572295,
-0.5725304708498529
],
[
0.011425655541980042,
-0.5022967488061637,
-0.4234109352792459
],
[
-0.24963147841029212,
-0.23572021785988645,
-0.1045444144614678
],
[
-0.12468939810040423,
-0.3439165908055265,
-0.8190203022249192
],
[
-0.8467029731283969,
0.05808183542579771,
-0.21305301085035144
],
[
0.7908924122290039,
-0.25524951395749695,
-0.27812885821133937
],
[
-1.8610424463364397,
1.7614339704932582,
0.903591042328167
],
[
2.0484200368945396,
-0.6702152540848731,
0.3052974842637079
],
[
-0.47797399290749043,
3.062064223814858,
1.869798379189876
],
[
0.3346177336569934,
-2.171659683097169,
-1.294706223017412
],
[
0.2635144799363115,
-0.36384495004260015,
-0.27726432798709777
],
[
0.7565133131078985,
0.22192734316551843,
0.7758195819645147
],
[
0.0727272863825268,
-0.2980701619047448,
-0.3332127907485851
],
[
-0.9298700900754586,
-0.7835411855449174,
-1.7523304856541029
],
[
0.5270571046091879,
0.3690701130406624,
0.9314649412469309
],
[
-0.30832722719504696,
-0.08766209233368462,
0.06150944419561486
],
[
0.43288620928565225,
-0.839351934202874,
0.773040080381333
],
[
2.156694299711536,
-2.914346719534355,
0.8227136465060959
],
[
-0.5016964003231398,
-0.0644950339319908,
0.7447535398414796
],
[
-0.09323234740816927,
0.47100637057446665,
-0.879099333654807
],
[
-0.23050241282060524,
-0.39506719368483084,
0.5408004464175759
],
[
-1.5255607049138165,
-1.2257840598475729,
-0.22960627657149638
],
[
0.23784163656231636,
0.00426440787056129,
0.058902119936363656
],
[
0.22700142582723476,
-0.1213473745819109,
-0.10381006895024401
],
[
1.479227989496809,
1.246911984057036,
1.963128586905605
],
[
-0.9319076841032403,
-0.0445174846724009,
-0.5342576210317784
],
[
-0.17468103811640612,
-0.11777702304442574,
0.6387339417208588
],
[
-0.46537142859312486,
-1.1356565207002296,
0.147938126034973
],
[
0.7228224117084582,
0.5938472910588198,
-1.065890831775021
],
[
2.55780401023872,
0.5252053725113683,
0.4961404257840407
],
[
-1.056441585459347,
-0.15094899514896556,
0.6665450802988961
],
[
0.1253686759297305,
0.4526783619299809,
0.3656996726717438
],
[
0.31152595555473594,
0.42931808636068247,
-0.32337757813354145
],
[
-0.06137450565345862,
-0.1715046230932571,
-0.8368148452520904
],
[
-0.7090272104405851,
-0.2338309068379672,
-0.8316185644191544
],
[
-0.2948548209938879,
-0.27473762018008235,
0.1938193528562027
],
[
0.36548389726512504,
-0.8948195989846969,
0.023006900346970213
],
[
0.48604146408881727,
0.6563330308044941,
-0.5688608004745173
],
[
1.158952389639947,
0.4324172455377696,
0.7611168972995606
],
[
0.6010808856422615,
0.26756836419775665,
0.4473957176000808
],
[
0.33046016585137955,
1.0772084281819596,
1.3083501425846829
],
[
-0.571823551694603,
-0.3830775712829414,
-0.03425251447445863
],
[
0.5882227220578304,
0.7947283659420571,
-1.8236243823452716
],
[
0.1712082013018779,
0.05669122475440844,
0.07148298861265197
],
[
-0.4019437503933855,
-0.6296645962866096,
-0.40398195667735287
],
[
0.9351558963684147,
-1.0347131576619597,
0.027520602609455144
],
[
-1.9273236329259311,
-1.354801994891982,
1.7907795264755464
],
[
0.13244147843315424,
1.9624861532929554,
-1.3493610238336378
],
[
-2.2009465958214363,
-2.882462123544905,
-0.7539142856002461
],
[
0.2864336807072637,
0.7143183964245583,
0.4983479712443763
],
[
1.0961334029341867,
0.2920568183893481,
-0.13391870022512048
],
[
-0.035074831675560594,
0.24530592111305688,
0.04175289492876047
],
[
-0.14682943892848918,
0.38224467157381453,
-0.363979918517281
],
[
-0.31432910655351154,
0.10068062622165025,
0.19711484490459436
],
[
-0.12769160038794802,
-0.03955481358848413,
0.47053090874760145
],
[
-0.20551549501754215,
0.9456354392297135,
0.25903225308404093
],
[
-0.33364569396770816,
0.34209703345054215,
0.6682313481217175
],
[
-0.15729593120905072,
-0.3372198278878507,
-1.0790320971773724
],
[
-0.5896004481379372,
0.06974803962023315,
0.10566869097100497
],
[
1.5535002812338887,
-0.5974847921335973,
0.31644657688382927
],
[
-0.20976335836540064,
0.36345045569485046,
-0.3282896333183143
],
[
0.057418304825563725,
0.2341690518475376,
0.7165861035382551
],
[
1.1960620425030535,
-0.36223903200043167,
1.3655756438557094
],
[
-0.26302043273279163,
-0.7239577877423548,
-1.656418004481097
],
[
-0.7128658798499635,
-0.5010259199349151,
-0.4349942427072967
],
[
0.605325641449836,
0.5357303202913875,
0.28131691154429095
],
[
0.7957070207192849,
1.7944998372402732,
-0.4687423914206551
],
[
0.06806704536402346,
-0.5633492866190435,
0.0013474588554318221
],
[
-1.2845371947243145,
-0.9470021147659557,
2.6748672731854493
],
[
0.608125826407535,
0.2669049805390072,
-0.1582796309772474
],
[
0.21196276762131497,
-0.14017477746727025,
-1.149430878046408
],
[
-0.5806268976670482,
-1.2662523161266774,
-0.40648487356956714
],
[
-0.21709154244780168,
0.36423681577045985,
-0.2870266304144277
],
[
0.5741506966387929,
0.6113896063066538,
0.09191452175211798
],
[
-0.21670803061545144,
0.16352680526546473,
1.9619567258453268
],
[
1.0055703101787214,
0.3608699591410807,
-0.4229268692121198
],
[
-0.8678064234172697,
-0.2606899843263384,
-0.8534526785187219
],
[
0.8887130074916719,
1.177883734577642,
0.7089094096293469
],
[
-0.4865822522901111,
-0.3465967028012543,
-0.258775486445515
],
[
1.4753046464175386,
0.1298587641514235,
-0.5945280791200704
],
[
-0.4979921606029989,
0.2935327802941414,
0.08655100518295347
],
[
-1.029682986013871,
-1.6947296359665334,
0.8407100925752906
],
[
0.03639974317653263,
0.712161559382079,
0.18378844955856483
],
[
-0.5732699919666984,
-1.1319702758696666,
0.10798233634658819
],
[
0.09993553765522405,
0.20195716274926395,
-0.5463714987856709
],
[
0.325437863736129,
0.9512732846659441,
0.8214539960722261
],
[
-0.08739109414026795,
-0.16729177535693476,
-0.04103623137617531
],
[
0.42355238822721636,
-2.6317705684481227,
0.15673750730847447
],
[
-0.69799438390953,
0.6072434210238139,
0.7114860231183311
],
[
-0.20319505768000726,
1.7808203959296867,
-0.9758757926609182
],
[
0.06485013979847018,
-0.3127297029171573,
-0.5564007612367315
],
[
-0.3292487530415152,
-0.3214256972505978,
-0.8515437480874789
],
[
0.6093263274516035,
-0.10826612389143632,
0.5233868627947459
],
[
-0.6172681582213787,
-0.2047130802241784,
-0.4028295163832804
],
[
0.011923368119197333,
0.09313429662090766,
0.9076858416296385
],
[
0.3745271143265136,
-0.7263321907006531,
-0.6527921192655487
],
[
-0.3637623906974022,
0.44137897538256976,
0.884287434745104
],
[
0.4069069738684385,
0.23164088278909273,
0.031431531854421296
],
[
-1.5499948506211805,
-0.6753888324584489,
-0.8470999409911362
],
[
-0.25085199342878167,
0.13503367860405313,
-0.8023947412933848
],
[
0.9777513020678458,
1.5658581036212127,
-0.5968080123095081
],
[
0.5350453226287188,
-0.35438145584520375,
0.538108698833184
],
[
-2.1757274642134568,
2.41335530091578,
0.8804408141687293
],
[
0.16518378547350793,
-0.5885366053956216,
-0.6281091526443777
],
[
-1.295832540380901,
-0.44226425700979344,
1.1536673098909977
],
[
1.171235070505903,
-0.4296964906158759,
-1.2650352923290147
],
[
1.2750185321628924,
0.7541443986861611,
0.8792037519063983
],
[
-0.5256126915853513,
-0.5352428228684837,
-0.5740269882356489
],
[
0.8993674270463948,
-0.21833353269214162,
1.119338116451861
],
[
0.260780464906008,
0.44977111649510765,
0.10878047623120751
],
[
0.3445005879666885,
0.06161163383469077,
-0.5076923993010845
],
[
-0.7987737792990329,
0.3283623747954347,
-0.0885236211420477
],
[
0.2756261018663026,
-2.527767687779926,
-0.2539414653524442
],
[
0.4155545673095575,
-0.08222206006815819,
0.7232263239169109
],
[
-0.651093472983225,
-0.020344979162799714,
-0.09048834035691768
],
[
0.44681707836082696,
0.07427364142182653,
0.30490587976515404
],
[
-0.6519101356583111,
1.1983156758878986,
-0.5253135704244785
],
[
0.21002371690688176,
0.18077021160123685,
-0.4506703276308373
],
[
-0.9349245887026532,
-1.1635286318309317,
1.5186383106255037
],
[
0.47830703578218126,
1.1944019656392808,
-0.5787976421740847
],
[
0.03759119643474815,
-0.44456706681146174,
-0.623049720592897
],
[
0.21496873324354596,
-1.1987845906552863,
-0.3008541560877592
],
[
-0.2744360336676357,
0.1656328985152857,
-0.6012318870655879
],
[
0.5991873350863997,
-0.03224609108936772,
-0.061958192604819905
],
[
-0.9424645399545115,
-0.5970142664521569,
0.25136249807856903
],
[
0.7751904601619085,
0.2547413467657691,
-0.33620264995142823
],
[
0.4193335485436914,
-1.032477837539909,
-0.16832054534380364
],
[
0.677231026965467,
0.1542036946085681,
-0.18765749775930088
],
[
-1.3901329428539426,
0.6097247565657723,
1.0107243807096562
],
[
0.19085351314380322,
0.13275349234872547,
-0.04034344309368793
],
[
1.6072798223763636,
0.08445187804795473,
-0.7972072579015504
],
[
-0.751829452606326,
-0.35078818143613166,
0.179057110630657
],
[
0.25823745475762544,
1.5576059242726907,
0.1965290790033408
],
[
-0.1576368572222728,
-0.12554115257890733,
-0.026116168553965497
],
[
-0.39707736135663874,
0.1691465524088505,
1.1116978368197306
],
[
-0.07536779220589612,
-0.21620642681003263,
-0.2862882168009933
],
[
0.09977710208123576,
0.579492854991067,
0.4375202838353546
],
[
0.8583223574120389,
-1.1516713737740805,
0.5288242174598875
],
[
0.8780812169255666,
2.1935893799112858,
1.5711370662505835
],
[
-2.269451510482532,
-1.3936443028276655,
-1.2061295206246467
],
[
0.9031173818950566,
-1.3771816945601996,
-0.7733568454049039
],
[
0.33519593479293214,
-0.0397178179541859,
-0.032083764287177956
],
[
-0.21859531983138905,
0.4181023748252962,
0.025314469420054195
],
[
0.11798361732939994,
0.03360194737852666,
1.2964249458603447
],
[
0.04922374558694866,
0.6477965605004828,
0.22413600973495826
],
[
-0.30584665901417446,
-0.8803816375675421,
-0.6196561342190261
],
[
0.27835558075855577,
0.12868779290346852,
-0.010053956783877714
],
[
-0.38860942020719125,
0.01448874874803058,
0.12297984549456195
],
[
-0.13175045344848127,
1.598878600824309,
-0.4654302160714919
],
[
-0.31468278654336324,
-0.06181383892309924,
-0.5762040433379443
],
[
-0.0792117324607475,
0.3597180086519568,
-0.07418157441835169
],
[
1.142194554160948,
-0.4670550514692245,
-0.49543947136460736
],
[
0.12305699521621823,
0.41842476172121984,
-0.08910349577822697
],
[
0.7076066373120443,
-1.146475253488322,
-0.14759701770546452
],
[
-0.3729137512491289,
-0.3285968036071732,
0.666960832181408
],
[
-0.5898787444250856,
0.628219266239064,
-0.3782601491353455
],
[
0.7418443079754268,
-0.9793966385238092,
0.7064298455486188
],
[
-0.08944044348681231,
-0.12682012309685445,
-0.21269019871934994
],
[
0.5481104369672809,
0.16509983018420693,
0.07892324823067157
],
[
-0.3785730120461607,
0.5074845668980461,
-0.014728372213361157
]
] |
[] | null | null | null | null | null | null | 4.048877
| 1.207628
| null |
CO_7597957539272886004428127
|
7597957539272886004428127333178551644328910500332245604756778167813926691299560868825119915754642381155332903876388082941752329256021739413818119782865190
|
6112787069160312602338809249144705916970566442666689603532971988990757048138070552076257944650056005964084080797826984327458805644361533855474630434728757
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
10.5597765256,
-9.6672692351,
-19.5143184178
],
[
10.2781728536,
-10.8027996131,
-17.4603872874
],
[
10.2768015195,
-9.1711182841,
-20.3481318272
],
[
11.5150783414,
-9.3495580257,
-19.3494966682
],
[
10.8264073795,
-11.1485557994,
-19.9738407023
],
[
9.893422623,
-11.6652710144,
-20.2329259717
],
[
11.8079931564,
-11.0402730286,
-21.0926439232
],
[
11.3788217564,
-10.298435955,
-21.7782876798
],
[
12.6920628923,
-10.514377495,
-20.6747294262
],
[
12.3311811127,
-12.3160940972,
-21.7483943588
],
[
13.6702344968,
-12.7131822507,
-21.5273968672
],
[
14.1674881454,
-12.1039789439,
-20.7713920541
],
[
14.2074227973,
-13.8468941401,
-22.151547628
],
[
15.1867930387,
-14.1065314995,
-21.9457967198
],
[
13.433337476,
-14.6643438481,
-22.9733642468
],
[
14.120278199,
-15.6708056883,
-23.447895391
],
[
13.4859570816,
-16.2879618698,
-23.8404664121
],
[
11.5423949331,
-13.1258207581,
-22.590384967
],
[
10.5041625252,
-12.8286305433,
-22.7379861208
],
[
12.0891949647,
-14.2900787169,
-23.146465457
],
[
11.4679649976,
-14.8568129595,
-23.8935224375
],
[
11.265430509,
-11.7860580025,
-18.7493439547
],
[
10.8441626866,
-11.5518946762,
-17.549386001
],
[
12.0591705987,
-12.7528156237,
-18.8601098396
],
[
12.5584445991,
-12.9340544183,
-19.7480332955
],
[
12.5626366433,
-13.3161292447,
-17.5703717355
],
[
11.69033433,
-13.2917457062,
-16.9410724443
],
[
13.0453360542,
-14.7487429931,
-17.7080020002
],
[
13.633699121,
-14.8915922442,
-18.6178335489
],
[
13.6479326441,
-14.974903295,
-16.8249843363
],
[
11.7427526794,
-15.6753071855,
-17.7408759221
],
[
11.1251386356,
-15.9222308581,
-16.4972467947
],
[
11.6686353419,
-15.5648883354,
-15.6381509996
],
[
9.8628441183,
-16.5396871842,
-16.4052359285
],
[
9.379558886,
-16.8335237998,
-15.4284349463
],
[
9.2361064415,
-17.0442510455,
-17.6009788987
],
[
8.2028406697,
-17.9099385595,
-17.5437911301
],
[
8.1308290637,
-18.4101459785,
-18.3803133356
],
[
11.1052012417,
-16.0995591251,
-18.8640238371
],
[
11.5870561985,
-15.8503995285,
-19.7893875333
],
[
9.9019457197,
-16.7749706087,
-18.7972087884
],
[
9.4953790869,
-17.0782619903,
-19.7621310301
],
[
13.514494251,
-12.2193005995,
-17.044903163
],
[
14.016935957,
-11.4158856071,
-17.8164374814
],
[
13.7085460315,
-12.3436821316,
-15.7464594561
],
[
13.0804362952,
-12.9782676577,
-15.2531943773
],
[
14.8929549475,
-11.7278055863,
-15.0791553262
],
[
14.9561285394,
-10.6627477094,
-15.3687422108
],
[
14.6418706317,
-11.6829022668,
-13.484056915
],
[
14.6242949226,
-12.691340417,
-13.0707209679
],
[
15.4363620884,
-11.0476025313,
-13.014330877
],
[
13.2186759309,
-11.0177304358,
-13.3193565565
],
[
12.5279529878,
-11.6964810892,
-12.5771252365
],
[
12.9254456887,
-10.0259177168,
-13.9752878012
],
[
16.1884182016,
-12.4358691393,
-15.5614493512
],
[
16.0880225193,
-13.624370548,
-15.9323145793
],
[
17.3549440387,
-11.7960711,
-15.6176823362
],
[
17.4669247128,
-10.3552324101,
-15.7701121948
],
[
17.0135097731,
-10.0779347376,
-16.7180203317
],
[
16.9867616384,
-9.8201309064,
-14.9585096923
],
[
18.6124776302,
-12.5028917218,
-15.9910400406
],
[
18.4510952291,
-13.3437725145,
-16.7061058872
],
[
19.56653818,
-11.367072632,
-16.4626264822
],
[
19.511302613,
-11.1528654239,
-17.5097532885
],
[
20.6265195877,
-11.5733732831,
-16.2088710116
],
[
18.9486672329,
-10.1510845207,
-15.7211863175
],
[
19.3543858905,
-9.1981593248,
-16.0378097417
],
[
19.2522395243,
-10.3129803438,
-14.6986547892
],
[
19.2444731433,
-13.0927973652,
-14.7107644952
],
[
19.3604924055,
-12.4737589639,
-13.631385722
],
[
19.8382936064,
-14.2992353794,
-15.0105140874
],
[
19.2942867322,
-14.8020902875,
-15.7302048545
],
[
20.4670086341,
-15.3611766076,
-14.1449986357
],
[
19.8211130387,
-15.4731831532,
-13.2685994593
],
[
20.6118822704,
-16.6367059676,
-14.9803778958
],
[
21.1948221373,
-16.5461672694,
-15.8799852088
],
[
21.0466637322,
-17.2780045627,
-14.1723405003
],
[
19.2157769634,
-17.2012899798,
-15.1900400732
],
[
18.5103285562,
-16.5075280485,
-15.6368522082
],
[
19.1497346092,
-18.0976065941,
-15.8537847298
],
[
18.4578219498,
-17.7184665717,
-13.930264317
],
[
19.0697716339,
-17.8653625158,
-12.8305982516
],
[
17.2510678636,
-17.922960771,
-14.1016582914
],
[
21.8789944312,
-14.8671889272,
-13.7034424229
],
[
22.926797877,
-15.4133519732,
-14.0249146303
],
[
21.9211217808,
-13.7363146446,
-12.8675142215
],
[
21.070620703,
-13.2055283231,
-12.7707234601
],
[
23.2325491893,
-12.9092024181,
-12.7743429203
],
[
23.9434114926,
-13.610705747,
-13.2574560131
],
[
23.0887413459,
-11.5618425143,
-13.4821205362
],
[
22.166826541,
-11.1460781393,
-13.0311247751
],
[
22.8896968267,
-11.9925490507,
-14.867117173
],
[
22.9176453124,
-11.1801999253,
-15.3998293052
],
[
24.2539739879,
-10.5574748546,
-13.2744696913
],
[
25.1942879228,
-11.0481776309,
-13.666136999
],
[
24.0389775568,
-9.7466197544,
-13.8979970681
],
[
24.3231729547,
-10.225663783,
-12.2200295574
],
[
23.4810512641,
-12.6687744886,
-11.2469552323
],
[
22.7084498067,
-11.9217603018,
-10.6595884472
],
[
24.5621864121,
-13.3574114063,
-10.7345965956
],
[
24.9725905528,
-13.9810467208,
-11.4396610477
],
[
24.8732971222,
-13.4694177128,
-9.2948935715
],
[
24.463469259,
-12.5597536573,
-8.9082128928
],
[
25.949444703,
-13.4648806415,
-9.1733866759
],
[
24.4443600355,
-14.7510977432,
-8.4976012234
],
[
24.8246897028,
-14.959214354,
-7.3562501156
],
[
23.5854238131,
-15.5740485845,
-9.2649964107
],
[
23.0463950663,
-15.0859599088,
-10.0037395393
],
[
22.8912402274,
-16.7381506345,
-8.7541891788
],
[
22.3986019296,
-16.3972148268,
-7.7991822088
],
[
21.7252595762,
-17.1160786828,
-9.7580889321
],
[
22.008169152,
-17.7808117355,
-10.5340678801
],
[
21.2242356712,
-15.8873392142,
-10.2652578644
],
[
20.5585809691,
-16.0396059962,
-10.9324840399
],
[
20.5256616971,
-17.8522734378,
-9.0976367184
],
[
19.7061257021,
-18.0596894305,
-9.8038253347
],
[
20.7852291167,
-18.8035761454,
-8.5989154548
],
[
20.2624017592,
-17.2319985142,
-8.2433413354
],
[
23.8442604216,
-17.7709319618,
-8.3295265402
],
[
23.6830338692,
-18.3487048532,
-7.2643112996
],
[
24.7275420236,
-18.1889122087,
-9.2804080155
],
[
24.6620365533,
-17.7032379997,
-10.1718423233
],
[
25.916550912,
-18.9913173309,
-8.9997790309
],
[
25.6376381483,
-19.7981264679,
-8.2955495119
],
[
26.4741709132,
-19.4860435433,
-10.3557199569
],
[
26.5289351201,
-18.674614857,
-11.0383741914
],
[
27.4792216875,
-19.8418277525,
-10.1031559701
],
[
25.4797235969,
-20.47366036,
-10.9220810531
],
[
24.2393192484,
-20.7698481949,
-10.3976618513
],
[
23.625156807,
-20.3341726146,
-9.6068194629
],
[
23.6186707122,
-21.7167434903,
-11.1879452785
],
[
22.677390167,
-22.0706121869,
-10.9791130815
],
[
24.4294889936,
-22.1153486315,
-12.2239900348
],
[
25.624448438,
-21.3622475427,
-12.0817700992
],
[
26.682589582,
-21.6392411235,
-13.0079751044
],
[
27.6254430694,
-21.1204207902,
-12.924662783
],
[
26.453557883,
-22.545207997,
-14.0148425717
],
[
27.3048172807,
-22.6354531388,
-14.7198451857
],
[
24.2976820047,
-23.1990425803,
-13.1649292883
],
[
23.4058139744,
-23.8088798883,
-13.1711115212
],
[
25.2977359549,
-23.3324884123,
-14.1260143626
],
[
25.2318701348,
-24.0952556905,
-14.8821163347
],
[
26.9123835038,
-18.0301142948,
-8.3438676147
],
[
26.7797783945,
-16.8039740909,
-8.5094458001
],
[
30.2892861131,
-19.0654242472,
-7.3966666662
],
[
31.4056596161,
-18.5907572681,
-6.9607164383
],
[
29.9370322558,
-20.0602859629,
-8.0392309121
],
[
27.8015100548,
-18.7202990362,
-7.5891871986
],
[
27.9458298311,
-19.7186445337,
-7.8025678114
],
[
28.9998252572,
-18.2271360011,
-6.9336818467
],
[
29.1202337428,
-17.1957401152,
-7.223089705
],
[
28.9250647964,
-18.4594898792,
-5.3419281666
],
[
29.1780094719,
-19.5282558792,
-5.2309687273
],
[
29.781833702,
-17.9093670208,
-4.9236908455
],
[
27.6026055936,
-18.3475590773,
-4.527661666
],
[
27.3994168562,
-19.0704753755,
-3.3265678882
],
[
28.083445444,
-19.8869042365,
-3.057427847
],
[
26.2805496943,
-18.8322726851,
-2.513202927
],
[
26.0918592011,
-19.4596026334,
-1.6356438183
],
[
25.3712565001,
-17.8314445068,
-2.8428069661
],
[
24.4664386041,
-17.6369157928,
-1.8448653642
],
[
23.8493812456,
-16.9561573696,
-2.0900794343
],
[
26.5734106423,
-17.4274935585,
-4.9029398892
],
[
26.6742904096,
-16.8367015052,
-5.8080448256
],
[
25.4382880784,
-17.2357021883,
-4.0998395356
],
[
24.6515575485,
-16.6139993582,
-4.4822086192
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_17523",
"chig_aimd_train_dir6_file617_ix88_122488"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886348108856353787274681
|
4886348108856353787274681307125062772478049706062499452209266662862687642723150554894179054647742322131814068295075327545904113026906287574602205380472387
| 2025-04-16T21:51:00
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.528966
|
[
[
1.803974828248265,
2.7161541268691862,
-0.995777566373846
],
[
-0.87249850447856,
-0.5830406782220624,
-0.37592493057292214
],
[
-1.8916957760887818,
-1.4477965692090704,
3.2624823187339995
],
[
-0.49284109148794236,
-0.2326109333260596,
-0.2600435343131119
],
[
2.184342983593869,
-2.443193396590802,
-1.045151703849074
],
[
0.2905152416694343,
-0.809988225504969,
0.7200862986802922
],
[
-0.280084537803772,
0.366312032260559,
0.05026246133540941
],
[
-0.6825367710409632,
-0.3189953585671877,
0.28845491797090633
],
[
0.1543032202529522,
0.7708427092582317,
-0.4307290974081742
],
[
-0.3970312326150502,
1.9299479615803095,
0.334988744578604
],
[
0.9126873596882435,
-0.45790520387056083,
1.0634800499147468
],
[
-0.48826733097536307,
0.4229645460972092,
-0.22416036392545005
],
[
-0.16137532614489372,
-0.5393961756304023,
-0.976745378760683
],
[
0.51896886025577,
0.6881960917030442,
-0.5529236331866273
],
[
-1.246973079060938,
-0.7985115975946881,
0.5636709796246235
],
[
1.1855982033326293,
0.5403750290507481,
0.049173420849635205
],
[
0.0335043891173521,
-0.11602762208488938,
0.2539113287424222
],
[
-0.3116272472180731,
-1.4191230065680698,
0.21954948436119492
],
[
1.0784482632845265,
0.5443416817720149,
0.07718127597951986
],
[
-0.5611932006108186,
0.8998107658320582,
-0.5109915839345596
],
[
-0.1091579280878901,
-0.40491063230186963,
0.3964728794640776
],
[
-2.7679476967043057,
0.3834749364319166,
0.5600827066683026
],
[
0.7474799928276069,
-0.381889840542334,
0.47644230752639644
],
[
0.5155414691770411,
0.1406952251575109,
0.4088821585823735
],
[
0.20450720976207246,
0.11326826509078143,
0.010977927559750912
],
[
-0.6681211338449029,
0.4507845800773378,
0.2226429373106328
],
[
-0.1657990485172119,
-0.25722688646686825,
-0.05805148928810333
],
[
1.7230828471232846,
0.04886876761398359,
-0.6193769834943565
],
[
-0.12369459880784821,
-0.5356092051333315,
-0.45258823509832957
],
[
-0.9431348489110043,
-0.08563771759723343,
0.07112231801773058
],
[
-0.20983856791523336,
-0.17889795939721628,
0.35060129363691633
],
[
-1.5537781312543062,
0.7337498322146092,
-0.3758757595983761
],
[
0.17196718944428532,
-0.8617057857755068,
0.8084653266804223
],
[
2.123465336080107,
0.7321267682781069,
-0.8669344318309801
],
[
-1.0711619493618012,
0.03480509064817825,
-0.22118974861480334
],
[
-0.1920028867146707,
0.9508557885335881,
0.8607633602376319
],
[
-1.0566857668318366,
-0.4753878853659224,
-0.21695587191936136
],
[
-0.43411741021543354,
-0.18699225828402458,
-0.06238999648394757
],
[
0.567714006543045,
0.16265434292219705,
-0.4070608705832379
],
[
-0.3544459822048834,
-0.008914637820146277,
0.2322366515958488
],
[
1.5881575215372423,
-0.3666820989470746,
-0.05870324280046597
],
[
-0.3461631709991141,
-0.4032962732877564,
0.2155060655988147
],
[
0.6123856654863827,
-0.22419463394500913,
1.9920388232976909
],
[
-0.6852736432667992,
0.48174591822922824,
-0.9924806566122424
],
[
-1.1821164602314553,
-1.6539043935141753,
-1.866898154292597
],
[
0.006597259042400511,
0.20204839436318783,
-0.1947096114459303
],
[
0.9677431447677857,
0.004218221985062132,
1.7410732631493364
],
[
-0.3466608155478663,
0.36716960453339414,
-0.1265116684305752
],
[
0.34747756529938767,
-0.6649587871083286,
-0.2340846094744268
],
[
-0.4888033163670236,
0.47437521363502555,
0.5677358164689434
],
[
0.318927376361483,
0.2732804803910021,
-0.15912506969305426
],
[
-0.09078366280830152,
0.9254342885688841,
0.13944193946683223
],
[
-0.7046546128203295,
0.44957266929910916,
-0.6959152897969224
],
[
0.1371924122801382,
-0.2557464700581828,
0.896535894571996
],
[
0.23263401130254682,
-0.12434294001240338,
0.08078170426197778
],
[
0.292301655556241,
-0.07877255973828443,
-0.28626150610447176
],
[
0.07394758643106676,
0.005900511503246588,
-0.3867347189784285
],
[
-0.21727630231662992,
-0.0860307724626624,
0.7888996544019744
],
[
-0.37576459564418935,
0.18497601975199468,
-0.24336871533059615
],
[
-0.022448441071592124,
-0.2711824825285234,
0.15473369349530328
],
[
0.2941532461548532,
0.09904555934277248,
-0.2564436203258499
],
[
0.005275286371119112,
-0.4957569466053537,
0.4511320585923146
],
[
-0.9202782016742448,
0.7360634177251433,
-1.1405251301860757
],
[
-0.24697292327457282,
-0.2615490913213453,
-0.2676882548434414
],
[
-0.30783266841746987,
0.05990300369483472,
0.38158893703567653
],
[
0.5288414749209042,
-0.21521382347632878,
-1.160813585857826
],
[
-0.21266240773080328,
-0.3507056629080128,
-0.36716093498580676
],
[
0.5734550457184957,
0.8057816282240166,
0.8677815304413344
],
[
1.9022949347607665,
0.7898418187105435,
0.944431289138779
],
[
-0.8124735420727027,
-0.43798031408520527,
0.6352601389021267
],
[
0.39301277213593155,
0.19812884455112914,
-0.09303255052742396
],
[
-0.2706997362136195,
-0.3407799316173591,
-0.20261682933268244
],
[
0.08302674429111635,
0.1737821535173088,
0.19351974733265861
],
[
0.3059026056238406,
-0.151328953174301,
-0.45076655525523524
],
[
0.47911006011059193,
-1.4252523168472864,
-1.0648329292782743
],
[
-0.36337710740382184,
0.5644606431624962,
-0.23290211420449053
],
[
-0.397863256117547,
-0.19839542633659407,
1.0885808092723812
],
[
-0.2350635173175446,
0.8650950264910297,
-0.1966512554054516
],
[
0.3956905793272631,
0.2987347646335881,
0.13845085997074574
],
[
0.05647946030608961,
-0.11180521226751809,
-0.034612507505867994
],
[
0.01863167954910189,
-0.5546557358680679,
0.6581208624045127
],
[
0.08840169780582693,
-0.0666211738098959,
0.1366508812080059
],
[
-0.29049071332607196,
0.39864080786750034,
-0.5287475684277342
],
[
-0.42182025561325104,
1.8742423250642875,
-1.1416089651337036
],
[
0.4886795671468006,
-0.7462405849438006,
0.3605369842948549
],
[
0.6985346278831034,
-1.8406878833234823,
0.4907921285430795
],
[
0.4085076646033517,
-0.09081039527393187,
-0.023751395705181092
],
[
-0.8332763745744712,
0.8728489898516925,
1.2221517833589122
],
[
-0.0648197746128056,
0.03524536543177531,
-0.4225563344897646
],
[
-0.8435596117758517,
-0.5263664034400086,
-1.9326332600662133
],
[
0.4777951515151225,
-0.02656448974440996,
0.02125898512911079
],
[
1.4035456309473326,
-0.29601002868591897,
0.26784400465362906
],
[
-0.534061699052403,
0.18751886935319972,
-0.2855659667508573
],
[
-2.027095877774762,
-1.038294328446528,
-0.14980449513733507
],
[
0.7954428090455427,
0.6064340727692912,
-0.07670869583843468
],
[
0.7766274852944396,
0.5501115949491762,
0.4738649457242966
],
[
0.5576677396968578,
-0.05611411207391065,
-0.22079793458857705
],
[
2.071548857856592,
-1.5630384516379519,
0.4364688494850659
],
[
-0.9891523938916617,
0.7640917657498428,
0.008945579887194586
],
[
-1.263280315756482,
1.178080078333501,
0.9243844488058167
],
[
0.2576123684035666,
-0.6538424814872279,
-0.5208512867970252
],
[
-0.39586025320367946,
-0.016728670315457984,
-0.47247779089893244
],
[
0.10213318905560119,
0.3432616209073358,
0.12606824256847654
],
[
0.17613661325078994,
-0.186954083430571,
-0.2099421997577686
],
[
-0.4276010206911588,
-0.9120755987499211,
-1.2564656268551926
],
[
0.47826202270741974,
1.9167864998872508,
1.3650154131191012
],
[
0.21356937683268842,
0.24383271027939066,
0.45801367933980836
],
[
0.231415667752662,
-0.27425630246294475,
-0.12066710625813334
],
[
-1.3316175701837274,
-0.025014439398888123,
-0.06767230883493817
],
[
-0.5077345170843729,
-0.21193662020048415,
0.12386103180818905
],
[
1.2730054229402552,
1.1169562276412672,
-0.16658867395914417
],
[
-0.11380508042971574,
0.08903386728366781,
-0.08560790208156654
],
[
0.28198941645963577,
-0.10153242151723242,
-0.3674946254914849
],
[
0.054386357771956675,
0.22727924591512774,
0.642364697093041
],
[
-0.8696433443576762,
-0.7839350431462341,
-0.16770523331960482
],
[
0.20153761487840163,
-0.7345001290403206,
-0.16629885092887584
],
[
0.15531914918675616,
0.36917597621685155,
0.4368292479661271
],
[
-0.5354628024342433,
0.0859442103225803,
0.30422301819628833
],
[
2.0633352261575126,
-1.3549065029411473,
0.24673617333160644
],
[
-0.5710339153681163,
0.11377945002521939,
-0.20894079626182444
],
[
-1.5390979340787627,
0.8944626019268886,
0.1868065677857943
],
[
0.47710295371971184,
0.009442353671594036,
0.15248035943570445
],
[
0.6507474965367568,
0.002133179463469619,
1.6914424352274633
],
[
-0.34132586004947296,
0.40440074535054504,
-0.8451989263520878
],
[
0.8561251413938381,
-0.1520858814147864,
0.022806643593801086
],
[
-0.40068304960001516,
0.49052058340080384,
-0.4748687982449829
],
[
-0.8780978594092591,
-0.459357840175254,
0.11856318447691712
],
[
0.04185854041386147,
-0.14473228461897722,
1.1228976052040451
],
[
0.7857033424133644,
-0.48141826048783165,
-1.505795401744078
],
[
-0.2352796138185185,
0.4341734330169805,
-0.24799858300001912
],
[
-2.67311850080893,
-0.20279350469872287,
2.425521166022672
],
[
0.8251087600502975,
0.330198161021044,
-0.4100848174893538
],
[
0.8661862057917453,
-0.31413037091682117,
0.5016255010568532
],
[
0.5011954550332627,
-0.46493038372730333,
-0.6601467636997198
],
[
0.33984463546262256,
0.6847237719048505,
0.013136296603263287
],
[
0.2450074829579732,
0.11249284399235385,
0.15107181646092516
],
[
0.9212418983525751,
-0.7913909384266633,
-0.2963184044391787
],
[
-0.44107104861717933,
0.2965564088270408,
-0.6575371155881021
],
[
0.8176924192405933,
0.23623531307049614,
-1.2450875177680127
],
[
0.06369511714386408,
-0.0972619482287263,
0.32709727936322136
],
[
-1.443582709209188,
0.4241569054945793,
1.1027949679240399
],
[
-0.45491547256123194,
-0.06706265405789384,
-0.13192286479033166
],
[
0.21736875844292491,
-0.35112484070402517,
-1.0441678244857295
],
[
0.2082196972533173,
0.08164790254418264,
-0.5018634972812995
],
[
0.7016765606378823,
0.11030793568405192,
-4.864198297038426
],
[
2.205771141909893,
2.1930715309084103,
-3.436529298902375
],
[
-0.580417968645153,
-0.7717185866304456,
4.7592225276857
],
[
-0.26869135905101205,
-0.5346846275435501,
2.16047002918504
],
[
-0.25822587087059484,
0.6167577733016899,
-0.5567003150586423
],
[
1.2013344390249767,
-0.4359477704906695,
-0.14057831687973443
],
[
-0.3159979237144753,
0.6609738646624849,
-0.5452401718060149
],
[
-0.2753739067406287,
0.6888617339068337,
-0.43549622202984256
],
[
0.009006261278028924,
0.08535855326687085,
0.1538186943134023
],
[
-0.7383883231722633,
-0.04907172373664633,
0.007453538774399493
],
[
0.08115296008606263,
-0.995518369758548,
0.07118261300688339
],
[
-0.9282453689655472,
-0.9589930405932359,
0.6837410680733822
],
[
-0.0938607644358774,
-0.04449271686884153,
0.4041090528980568
],
[
0.792349388749768,
0.3930726916079572,
0.36420474987316875
],
[
0.27836812248637444,
0.0644137344739658,
0.09948384225291257
],
[
-0.40074295002407057,
0.3123755984296836,
-0.9380751093708614
],
[
-0.06943128003893931,
-0.2392561279460806,
-0.8490518953448222
],
[
-0.6261547166122864,
-0.13763966134197334,
0.19341848015956892
],
[
0.2987769177916785,
0.459664907060846,
-1.700755708968312
],
[
0.05626491485411909,
0.20297707270884324,
0.14781552513524018
],
[
1.0937474841173227,
0.0218355590241653,
2.3448457956938613
],
[
-0.3948995443355347,
0.09070954171390976,
-0.03735668326771295
]
] |
[] | null | null | null | null | null | null | 4.915785
| 1.144572
| null |
CO_1069522913192135163443091
|
10695229131921351634430919674052291420315941942821185337444858022643473734914993604139356322092385341422583252580590401413499802826214760918676685124903959
|
12254477591382004196907727077610918969445544407773935322281555279189351399227123143923740277791500876834100089702223099443833608779509203368432356625521806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5208788729,
-18.1664162851,
-12.3187455471
],
[
13.5653006243,
-18.4137778116,
-12.183461094
],
[
14.6650453052,
-19.1586959327,
-10.4843167116
],
[
15.1172331571,
-18.9050330631,
-12.6813863713
],
[
14.6186849636,
-16.904678892,
-13.2505101283
],
[
14.2715383793,
-17.0509896442,
-14.3110659071
],
[
13.6881790107,
-15.8597829287,
-12.7506046587
],
[
13.6654763271,
-15.891902436,
-11.6639775277
],
[
14.1277353973,
-14.8939999456,
-12.9291135166
],
[
12.3811979689,
-15.9592378074,
-13.551907151
],
[
11.2203635022,
-16.6389536568,
-13.1708894236
],
[
11.3382706307,
-17.3216247801,
-12.3103961237
],
[
9.9913185561,
-16.482821419,
-13.7996635812
],
[
9.13088192,
-17.0713356285,
-13.404146271
],
[
9.9669595524,
-15.7494830645,
-15.0184587945
],
[
8.8272760497,
-15.6325245749,
-15.8146438727
],
[
8.1322193373,
-16.222874484,
-15.502013506
],
[
12.2561022937,
-15.1067540292,
-14.6719788863
],
[
13.0477013488,
-14.5161117117,
-15.0592159567
],
[
11.1205406345,
-15.1136654018,
-15.4544373789
],
[
11.0854745698,
-14.4919484917,
-16.3627978254
],
[
16.2415304399,
-16.6154109408,
-13.52240177
],
[
17.0539013343,
-17.136372811,
-12.795600982
],
[
16.518791525,
-15.8316060406,
-14.5881604306
],
[
15.7363076604,
-15.3850198044,
-15.0572515722
],
[
17.875946057,
-15.2520821739,
-14.8604235491
],
[
18.6216013167,
-15.7989200121,
-14.276066744
],
[
18.0981067443,
-15.3313183484,
-16.3522726823
],
[
18.0237254369,
-16.3769735231,
-16.6104445379
],
[
17.3782920757,
-14.733854814,
-16.8890126347
],
[
19.4281313278,
-14.7192606276,
-16.8358210961
],
[
20.7051136428,
-15.2355890458,
-16.5185221417
],
[
20.7817187144,
-16.1399480764,
-15.9748378702
],
[
21.8335850422,
-14.5731349485,
-16.9185553271
],
[
22.8593886676,
-14.9100485536,
-16.6179628656
],
[
21.7435235554,
-13.4332357592,
-17.7518735252
],
[
22.857790755,
-12.689480133,
-18.1674949839
],
[
23.6064461806,
-12.7795326565,
-17.5488979094
],
[
19.3342876492,
-13.5450789011,
-17.5878513439
],
[
18.3796486403,
-13.1245932979,
-17.8708596754
],
[
20.4682285461,
-12.8889241874,
-18.057755064
],
[
20.4827421336,
-11.9579508954,
-18.6398547503
],
[
17.8974040307,
-13.7647323847,
-14.4683207079
],
[
17.0783242622,
-12.9798862197,
-14.9124891805
],
[
18.8085672271,
-13.4169625667,
-13.5025720911
],
[
19.4312599218,
-14.1328332122,
-13.1250059205
],
[
19.0768185993,
-12.045043233,
-13.2182227322
],
[
18.1688530214,
-11.4862832203,
-13.3466164922
],
[
19.5061088135,
-12.100991066,
-11.7257485133
],
[
18.6060158334,
-12.2489255487,
-11.1495274797
],
[
20.0307950649,
-13.053719992,
-11.5432844605
],
[
20.3823263949,
-10.9407596729,
-11.2970913644
],
[
21.0759425186,
-11.0389160428,
-10.237017607
],
[
20.3217978942,
-9.9511612769,
-12.0803869011
],
[
20.2555920294,
-11.5780660019,
-14.0659477263
],
[
21.2938715216,
-12.2396114071,
-13.9849286668
],
[
20.0925359341,
-10.5133295523,
-14.8598015738
],
[
18.8348110577,
-9.7502304404,
-14.9630413803
],
[
18.0698647271,
-10.4508980033,
-15.3003737852
],
[
18.563125303,
-9.334798643,
-13.9882638803
],
[
21.0945444418,
-10.015678389,
-15.7957754561
],
[
21.6569723794,
-10.7757383053,
-16.3408489209
],
[
20.2696276192,
-9.2640270927,
-16.7911691345
],
[
19.81071479,
-9.9753983477,
-17.4735450124
],
[
20.9075891389,
-8.600338886,
-17.396039475
],
[
19.1639617326,
-8.6258980501,
-15.9104076409
],
[
18.3077155692,
-8.1804823878,
-16.4117840832
],
[
19.6078415062,
-7.8150108461,
-15.3859867163
],
[
22.1187331939,
-9.0414754791,
-15.2496572257
],
[
22.9773932499,
-8.594927914,
-16.0291248798
],
[
22.0291301441,
-8.7494866913,
-13.9206300993
],
[
21.2942447269,
-9.1444588828,
-13.3436204464
],
[
23.0634601847,
-8.0939891707,
-13.0850529502
],
[
23.6623835721,
-7.4345896262,
-13.7012711402
],
[
22.42772592,
-7.1757663429,
-12.0047588213
],
[
21.7516564371,
-6.5388716009,
-12.5455423206
],
[
21.8313066493,
-7.8542244336,
-11.4204848118
],
[
23.4335695956,
-6.2948692712,
-11.2996459727
],
[
22.9090930457,
-5.9832482425,
-10.3849878403
],
[
24.3657329019,
-6.7856180003,
-11.0101317326
],
[
23.7364607482,
-4.9608686553,
-12.1896808454
],
[
24.8101401659,
-4.3717271028,
-11.9579068784
],
[
22.8077529495,
-4.6778075794,
-12.9698668923
],
[
24.0487730689,
-9.1963992681,
-12.5317232399
],
[
25.2031752516,
-9.146181379,
-12.9271157761
],
[
23.5417114655,
-10.1209139344,
-11.672713451
],
[
22.5646668839,
-10.0632198753,
-11.3590573213
],
[
24.4436546152,
-11.2289027467,
-11.1653313187
],
[
25.4318856025,
-10.7862086938,
-10.9891201961
],
[
24.0129834049,
-11.7865144052,
-9.7070085961
],
[
24.8341935643,
-12.4124293099,
-9.3802287111
],
[
22.9233259343,
-12.7407655962,
-9.8771685265
],
[
22.1115554553,
-12.196043329,
-9.886132856
],
[
23.6635398979,
-10.7574969831,
-8.6411643851
],
[
23.0759433688,
-11.3757502388,
-7.9086955498
],
[
24.5277965975,
-10.3238106695,
-8.1999234619
],
[
22.922485664,
-10.0089975551,
-8.9683431748
],
[
24.6865791957,
-12.4657405882,
-12.0633427528
],
[
25.6470312719,
-13.2149399974,
-11.7883514152
],
[
23.8713650492,
-12.7436782556,
-13.1085634665
],
[
23.0745261948,
-12.0867161902,
-13.1586020695
],
[
23.7962312418,
-13.9519421091,
-13.9006909268
],
[
24.7530861312,
-14.2857264612,
-14.3169987873
],
[
23.1236832871,
-13.6555452081,
-14.7134201176
],
[
23.1463077927,
-15.2545047049,
-13.3720932872
],
[
23.0801788348,
-16.2805375751,
-14.1121040778
],
[
22.5894631987,
-15.2177409703,
-12.1422577342
],
[
22.5898184074,
-14.3405800323,
-11.5987334483
],
[
22.19104377,
-16.4654027254,
-11.5226716085
],
[
22.8814171747,
-17.2177871838,
-11.9389603496
],
[
22.3493467961,
-16.4123505318,
-9.977912841
],
[
22.1300422651,
-15.3829278389,
-9.6565716765
],
[
23.7145216012,
-16.6966160999,
-9.6524206985
],
[
24.2271921442,
-16.492749629,
-10.4597778984
],
[
21.5360748375,
-17.3706272531,
-9.2133540308
],
[
21.6724934465,
-18.3650727773,
-9.5962495199
],
[
21.7757334758,
-17.4090988091,
-8.1616211896
],
[
20.4884172948,
-17.1516250448,
-9.354610767
],
[
20.6748366175,
-16.8243219716,
-11.8553584445
],
[
19.7873649317,
-15.9956324987,
-11.8829837918
],
[
20.5219726536,
-18.2054753109,
-11.9884719627
],
[
21.3248604424,
-18.7961417329,
-11.8868304776
],
[
19.2176096437,
-18.884793566,
-11.9439082948
],
[
18.5179947986,
-18.2208798602,
-12.3879461937
],
[
19.2836512623,
-20.2369160328,
-12.6543962062
],
[
20.0593568345,
-20.8750371843,
-12.1510421123
],
[
18.3548638227,
-20.7388286521,
-12.4799199617
],
[
19.5330800106,
-20.0850337413,
-14.1339427884
],
[
20.7654430022,
-20.1282699415,
-14.6893662073
],
[
21.6931635885,
-20.462779858,
-14.215614993
],
[
20.6925090093,
-19.9394592445,
-16.1104756929
],
[
21.417448884,
-19.5780062267,
-16.6799026021
],
[
19.3304310267,
-19.6237048251,
-16.3449742771
],
[
18.5729452659,
-19.7545830881,
-15.1488838917
],
[
17.1677880413,
-19.6612741545,
-15.2272808646
],
[
16.5192745495,
-19.89543241,
-14.3841022809
],
[
16.5833653515,
-19.1817546857,
-16.3922439768
],
[
15.5143548843,
-19.090245419,
-16.3251382335
],
[
18.7244404192,
-19.2661565638,
-17.5310679302
],
[
19.2926050724,
-19.1331802849,
-18.4575254724
],
[
17.3837044227,
-19.0197764836,
-17.5723343815
],
[
16.9935882113,
-18.6291717381,
-18.4989194991
],
[
18.6031129257,
-19.0871923566,
-10.4652828651
],
[
19.217766622,
-19.3623467089,
-9.450169176
],
[
15.2589713503,
-19.2654467617,
-8.6480924543
],
[
14.2611954092,
-19.5874789352,
-9.5321617882
],
[
15.1829971979,
-19.5906632212,
-7.5360803961
],
[
17.2018653118,
-19.015769045,
-10.5225669672
],
[
16.8593425543,
-18.4636526357,
-11.2847871394
],
[
16.608401246,
-18.6479873107,
-9.1622264749
],
[
17.2966667596,
-19.1754957488,
-8.461629136
],
[
16.7289947629,
-17.1048495848,
-9.0247952309
],
[
16.751400512,
-16.6930203096,
-10.0444567131
],
[
15.8527811337,
-16.6839734507,
-8.5451601694
],
[
17.8587219908,
-16.5603556532,
-8.1739838526
],
[
18.710919129,
-15.4886841523,
-8.510761501
],
[
18.6795572688,
-15.0235023484,
-9.5034225531
],
[
19.5884710173,
-15.0429823254,
-7.5184937674
],
[
20.1406338771,
-14.1328088981,
-7.7288513058
],
[
19.7973173896,
-15.7605893617,
-6.3228436571
],
[
20.6427956594,
-15.3889993398,
-5.2760986525
],
[
21.4452204764,
-14.9688061764,
-5.6567680735
],
[
18.0046416264,
-17.2682184888,
-6.9522484545
],
[
17.3940846127,
-18.1497410338,
-6.7611752784
],
[
19.0624754472,
-16.9381585536,
-6.1666588661
],
[
19.3703854561,
-17.5446449669,
-5.308733674
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_63439",
"chig_aimd_val_46161"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886461656773251960436594
|
4886461656773251960436594804199131627016957580805126159391933824290431617191256310511881168837564552738867899178574626812708124812287701560671840390370350
| 2025-04-16T21:09:01
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.957199
|
[
[
0.1457086373129473,
1.3944677683492577,
-0.15778569806154888
],
[
0.41003686286376306,
0.38872170254934363,
-0.08911924028618066
],
[
0.20378031200720353,
-0.9441438933641442,
0.6640890186922772
],
[
1.7458072034857484,
0.8174112766424668,
-0.09553101835802329
],
[
-1.9783394986273362,
-0.6769335058340924,
-0.5232688225233109
],
[
0.26273228592390246,
-0.31022840510241145,
-0.8504004671459423
],
[
0.04284734775921493,
0.2518614841486522,
-0.737618978376335
],
[
0.37703169111327545,
0.2186528855185236,
0.3772923925182205
],
[
0.21200956304186105,
-0.7829979183863567,
0.6772928757247618
],
[
-1.1396080874290844,
-1.1544379553911779,
-0.1767338841260546
],
[
0.9637054839346882,
-0.10210037212405582,
0.21722744427302318
],
[
-0.45843376871725255,
-0.4543038721700869,
-0.44221828337310526
],
[
-0.8951074437472012,
-0.2435070661805598,
0.6480092719050353
],
[
0.38708063828098604,
0.2536299385206829,
0.20474485223850045
],
[
0.24338388023602756,
1.5374018647146954,
-1.539515892804681
],
[
0.08851916119587831,
0.3506509925123512,
-0.2700093615810725
],
[
0.13941393622947454,
0.03963108166123323,
0.6963979544776682
],
[
0.9916661109829892,
1.927622468367251,
-1.9402993388134333
],
[
-0.17345529034838408,
-0.53500643755809,
0.3495735304713304
],
[
0.5148880176741906,
-0.2339982595831557,
2.8114859986985903
],
[
-0.37576379290830164,
-0.9818632064465722,
-0.30159040639600465
],
[
1.4806488565083187,
0.5340576499981625,
0.6283265498496037
],
[
-0.5544518082989242,
0.13804563617348667,
-0.199918583669308
],
[
0.09809377853038238,
-0.1442827661275477,
0.8118268607626951
],
[
0.8673009746430056,
-0.6711444004663681,
-0.5186445141400526
],
[
-0.22841929414400466,
0.4916944336134002,
-0.37372143688796555
],
[
-0.3501842655403999,
-0.43786164523075294,
0.49042475306264177
],
[
0.5069248640623267,
2.8611275070894777,
-0.6943542297246151
],
[
0.30011383767730304,
-0.693637792026534,
-0.5686716731782322
],
[
-0.9240192066980432,
-0.09900735727793288,
0.5891225862668247
],
[
0.018791119223234464,
-0.2951347907812768,
-1.4519533206731035
],
[
0.12414357851383445,
0.37024582723320143,
-0.04265786943605006
],
[
0.028246335717002222,
0.059238515253812685,
0.5807116475288211
],
[
0.21962197821470242,
1.153805772307644,
1.3956336565103034
],
[
0.36664281114793257,
-0.4721461276415131,
-0.060565013178589935
],
[
0.272189331022811,
0.010305411759851687,
0.5169931911791639
],
[
-0.6932609741951457,
-0.5990679723416038,
-1.2187413694639238
],
[
-0.10530381621694282,
0.2548838174195769,
0.045244714406179325
],
[
-0.9595066691101388,
0.36278896594856835,
-0.14783176761155814
],
[
0.2311686319057784,
-0.8113337550731317,
-0.1846180131517651
],
[
0.8392745994437927,
0.18006475913969375,
0.30575204230382913
],
[
-0.040864941143429125,
-0.6067305027240862,
0.008838845946652607
],
[
-0.9476227411738452,
-0.9463787971519885,
0.976431125348042
],
[
0.02053488198358657,
-0.6367435948226311,
-0.8317541016118031
],
[
0.9321159818209797,
0.442607520481075,
0.01379567746712855
],
[
-0.18668203759879237,
0.5768346998627222,
0.8527096063159999
],
[
0.16896568104708512,
-0.7439586653231832,
-0.6733742130038874
],
[
0.4109205852785676,
-0.9821810327141982,
0.007966617621304744
],
[
-2.0039102612077992,
1.2233229722979553,
0.09822374011003476
],
[
0.7921047094089141,
-0.46546420581377496,
-0.41924083935150647
],
[
0.3990708157951504,
-0.24588136029331414,
-0.5946183583354835
],
[
3.306555963931234,
-1.6185890703300698,
-1.552114375411143
],
[
-1.3980955903340264,
0.9319952612280213,
0.7251397986496197
],
[
-2.883497037862738,
0.9328127538503811,
1.3623082829381896
],
[
1.0092838398660509,
-2.104328430890106,
-0.9636338064227615
],
[
-0.6731405461109576,
1.7746962340447054,
1.808330900393788
],
[
-1.5003267376581766,
0.9281082181377072,
0.07563701349580541
],
[
-1.126792272924723,
-0.0969599780357367,
-0.2798225275311592
],
[
-0.29990499845298185,
0.31010409260649774,
0.21323005901238037
],
[
0.3018384354584782,
-0.18596562166982003,
-0.47471190827772086
],
[
-0.24366580380093297,
0.0595842712880541,
0.6278336047072178
],
[
0.469268716770277,
0.3100964217167774,
-0.6488706592141912
],
[
0.8950684552733055,
-0.48332227926389704,
0.45544130538476685
],
[
0.34054956002327685,
0.0851120398785989,
-0.11124925099737705
],
[
0.023394058505047704,
0.5602705958465237,
-0.21730836005050522
],
[
-0.72244835855389,
0.05147299521750522,
-0.05217287478719055
],
[
0.12344454521825449,
-0.7624424264989953,
0.532220778038251
],
[
0.8066602240136941,
-0.18489168078215074,
-0.3399140517083707
],
[
-0.4749301354302205,
0.2890587903284205,
0.004700707070660188
],
[
-0.51671227715668,
-0.4639778056213027,
0.7505326885630577
],
[
0.8419747390196345,
0.07022344430318767,
-0.0537592251216689
],
[
0.6725404697417939,
0.16347678257453613,
-0.38869719325395147
],
[
-0.04340392672781874,
-1.3386798718132844,
0.49791923953073075
],
[
0.853283233217948,
0.2890926031966944,
-0.0775822167046187
],
[
-0.9996478526926462,
-1.8733505997808533,
-0.7876543987913116
],
[
0.18475404014936228,
0.3750839191496214,
0.5878584187428749
],
[
0.21645812940961948,
0.6779545477873303,
0.29534684094914887
],
[
0.37724537124317037,
0.5650834655292377,
-1.4685298657349923
],
[
0.3488214213673099,
0.14111205188977077,
0.15353415029202272
],
[
-0.13189337581129704,
-0.17111663226676727,
0.5433368550837089
],
[
0.5700007044830482,
0.9713237141807232,
-0.10411046904626002
],
[
0.2818808892887548,
-0.15354088238892513,
0.42273939364696633
],
[
-0.9129032412192679,
-0.6435653614054256,
-0.19966700624209696
],
[
-0.12365492732816327,
0.9718475388039692,
0.5031908877395384
],
[
0.17886376284839947,
0.0475752825427311,
-0.5641567518456534
],
[
-1.9432128374248148,
-1.3200914420411296,
-1.2816142809733684
],
[
0.8887598736618216,
0.3780055594077015,
0.2099397888289668
],
[
1.5006832449110366,
0.17685775851865332,
-0.6176082923832675
],
[
-0.24319767544260135,
-0.6253019389856688,
0.39183037754812355
],
[
2.2875656757288065,
0.6425951720903902,
-0.5041700187160216
],
[
-0.9844029512286319,
-0.6391463057858108,
0.1453280234932087
],
[
-0.6170410302245105,
-0.38444104948132574,
0.05680578468957103
],
[
0.21041677449344934,
0.2959975522654268,
0.02710539767580233
],
[
0.9641707333283785,
-0.07867685457249812,
0.7419485248627614
],
[
-0.8007438482723953,
-0.30239410284565016,
-0.14047698439931827
],
[
0.07328414834954528,
0.0861085943055535,
0.4620282377061711
],
[
-0.6397169557621277,
0.45536692578220783,
-0.6415501977231438
],
[
-0.8777005976635508,
0.35478635582696916,
0.796990788604588
],
[
-0.31018209404453656,
-0.034858424964786014,
0.18620983841711153
],
[
-0.8679685706243115,
0.4826053517608675,
0.002540912150520135
],
[
-0.1614609603767124,
0.45855527027698995,
0.14491459546306326
],
[
1.6936698749321213,
-0.7254169983179114,
-0.7074903222424832
],
[
-0.03134031384619041,
0.16925645647586432,
0.14533767265069295
],
[
-0.015854983459819217,
-0.07578231957603693,
0.44258589831374007
],
[
-0.2918979637600151,
1.0742275487365045,
-1.3892495388123547
],
[
-0.5878739591654334,
-0.5753011559439627,
0.463962711465475
],
[
0.12061038140282694,
-1.2612666269313226,
1.6594698865961055
],
[
1.312785027067548,
-0.0780769115391259,
-0.7475179200574477
],
[
0.9219427357630484,
0.9463867891360639,
-1.491159012178895
],
[
-0.2094162635309668,
-0.601628212739617,
-0.037083554422770566
],
[
-1.1245040348202708,
0.8657817928937899,
-0.18605231714569367
],
[
-0.0541988876490804,
-0.42434769812768913,
0.6233679468678975
],
[
0.23817383588404042,
0.43217458256062014,
0.21526643941234552
],
[
-0.0888025732235993,
-0.5337657833928038,
-0.01661381105504913
],
[
0.588733068881579,
0.8408318989025515,
0.6244836436274213
],
[
0.2950618234496525,
0.05242596244632598,
0.20217771647526864
],
[
0.20358285258451772,
-0.48216414906900695,
0.17184448514128564
],
[
-0.4958128415133863,
-0.04292322670914388,
-0.6705342041827419
],
[
-1.1121784497619702,
-1.1379236454902655,
0.0854712900391698
],
[
1.0154194114851918,
0.13883694872135247,
-0.10948933555828087
],
[
-0.04463544603081653,
0.8039232293366209,
-0.47719701803892084
],
[
-0.03240942471284038,
0.028396738489836107,
-0.08900334155082568
],
[
1.119633683805719,
0.15663876535200782,
1.6842332274881766
],
[
-0.5802219459836494,
-0.05584155466807477,
0.3646641216074777
],
[
-0.1965825493768787,
0.2635023899175008,
-2.025931848151382
],
[
0.317091984700971,
-0.30163684262625523,
0.8435784991988912
],
[
0.33724499297764604,
-0.19803869867150764,
-0.11941631585155309
],
[
0.37928796400256487,
-0.16362316894679282,
-0.5992843219084677
],
[
0.08386022360276553,
1.0592806500453975,
0.96885149989536
],
[
-0.037531943641680096,
-0.34768580315207775,
0.08424796952678115
],
[
-0.303039126982249,
-0.5606553675660468,
-0.5308437485696265
],
[
-0.4384763449987662,
-0.39531720101506834,
0.04261847007022537
],
[
-0.27562737808030713,
0.4471690902927154,
1.4112712427648968
],
[
0.31839160866091065,
-0.6343660026898906,
-1.2709021025306702
],
[
0.32000250638672156,
-0.674923615718422,
-0.9675310265714485
],
[
0.23183290809798945,
0.7718227518161468,
0.5919908160164161
],
[
-0.7174228672641974,
0.38035527619659865,
1.0242505321193522
],
[
0.37001189911096577,
-0.06508124609997513,
-0.35372008582902015
],
[
-0.454902748517127,
0.5896633880738116,
0.11427569318759136
],
[
-0.2700145072541697,
0.07988399247361809,
0.5449578291857646
],
[
1.2307070676152205,
-0.1049782537522701,
-0.5721356880614114
],
[
0.03478675017399783,
-0.11239102714926648,
-0.2890434267798711
],
[
-3.694886364028409,
-0.26537204343415605,
-0.008572024700990673
],
[
0.5830467354765916,
-0.21416057140545383,
0.05889662323638673
],
[
-0.5527774100826868,
1.549685644920647,
0.9184414167907684
],
[
0.4226929846281018,
-0.39786444525511633,
-0.27034296773145405
],
[
0.44265838672497043,
-0.572071221566781,
-0.5130488490732984
],
[
2.1449251738917403,
0.02126340697933975,
1.341554877197996
],
[
-0.6084991775083437,
0.09036118971344162,
-0.48493720427483955
],
[
-0.33944596416711814,
0.005984015083539564,
0.1783427409979137
],
[
-0.07343765049924733,
-0.042471721786534564,
-0.07465259262587909
],
[
-0.2460751842748271,
0.2007619026181436,
0.040927285149949554
],
[
0.2382985402239129,
-0.2285930170746614,
-0.35787251884609117
],
[
0.045016408156296275,
-0.36952067644931524,
-0.8778161372086103
],
[
-0.37176656003142056,
1.2867718236771604,
-0.4895499804727006
],
[
0.33421173433523266,
-1.447504699882573,
0.3540961199724909
],
[
0.2793393485552175,
-0.7959370657767348,
0.7783803938016345
],
[
-0.5260499676742085,
0.7798650579076783,
-0.3236349679128073
],
[
-0.08445347535631437,
-0.2781298106098502,
-0.13704371838234666
],
[
-0.19563994696499462,
-1.3500623537701981,
0.798510653359593
],
[
0.04200292947038397,
0.8119779329356251,
-0.707425820373051
],
[
-0.18485959855802803,
-0.8527119764277226,
0.27248619635978244
],
[
-0.0937795547754263,
0.5305528098725311,
-0.33680544745919444
],
[
-0.20886321387913037,
0.27853032955846563,
-0.0628587180504945
],
[
0.5468974159645025,
0.42192422487697295,
0.28605422337143116
],
[
0.1410264339847837,
-0.2460674535200576,
0.061034755172112785
]
] |
[] | null | null | null | null | null | null | 3.995272
| 1.103929
| null |
CO_3670206109699067460360786
|
3670206109699067460360786207644679278365848390690247231130767551907296302728025032411022001539872649894665661800805390423837894663771623059942587774673014
|
4430849910888430838053625542586340175825523946386616440542293704528865399226935460049278684088522932062294869315564458152395068545821271463473047292879908
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.0554790276,
-13.6819177759,
-15.8462998054
],
[
10.3367398351,
-14.041097728,
-15.2039377334
],
[
11.2184835685,
-12.674947262,
-15.6476614359
],
[
13.2788806934,
-14.4942591232,
-15.7151836868
],
[
10.4904357197,
-13.6952894302,
-17.1881614419
],
[
10.1640614232,
-14.7311117142,
-17.2744744216
],
[
9.1350528143,
-12.9057824088,
-17.484150386
],
[
8.3317984213,
-13.2776481863,
-16.8319641786
],
[
9.1741459002,
-11.787444201,
-17.4279671299
],
[
8.6445239661,
-13.1618649221,
-18.9122987795
],
[
8.6409497931,
-12.1231716427,
-19.8737458075
],
[
9.0548387319,
-11.1461403178,
-19.5531337682
],
[
8.3252272251,
-12.3849940244,
-21.1985196664
],
[
8.2346580758,
-11.6510812573,
-21.9908165589
],
[
7.8984675856,
-13.6777521484,
-21.5545440365
],
[
7.7266800758,
-13.7856595103,
-22.9283927139
],
[
7.2781289811,
-14.587244612,
-23.2474181909
],
[
8.0496682677,
-14.4160997961,
-19.2586998315
],
[
7.9812583192,
-15.1890772978,
-18.5224844758
],
[
7.7025990841,
-14.6560594338,
-20.6397063082
],
[
7.3296624487,
-15.6049759158,
-20.9260287653
],
[
11.5809822489,
-13.3700886351,
-18.1992954218
],
[
12.4498264718,
-14.1677673003,
-18.5253301685
],
[
11.6637357283,
-12.0158764474,
-18.5163072323
],
[
10.9766488906,
-11.3725961622,
-18.0758026172
],
[
12.9108505323,
-11.3746949569,
-18.971431107
],
[
13.5585404725,
-12.0762483915,
-19.5117230545
],
[
12.5390461034,
-10.2917197986,
-19.9244264987
],
[
12.1794943854,
-9.4091520617,
-19.3171016698
],
[
13.5111582883,
-9.9440094536,
-20.4009476967
],
[
11.5979246581,
-10.5621205274,
-21.067118093
],
[
10.9682547266,
-9.5568554987,
-21.831262453
],
[
11.0553213077,
-8.503607165,
-21.5856973141
],
[
10.2775732299,
-9.7937114808,
-23.0265818584
],
[
9.7359904323,
-8.9636051268,
-23.5008194305
],
[
10.2120739475,
-11.073412229,
-23.5131049372
],
[
9.5026107751,
-11.2061301117,
-24.6440852272
],
[
9.4643609436,
-12.1506766156,
-24.8807924787
],
[
11.5396632369,
-11.843087827,
-21.627528558
],
[
11.9711460909,
-12.6176121268,
-21.0235045559
],
[
10.8203010146,
-12.1061931937,
-22.808017547
],
[
10.7735044537,
-13.0940449333,
-23.2249557568
],
[
13.745271106,
-10.6860893076,
-17.8172945384
],
[
13.5397995063,
-9.557628005,
-17.3646515495
],
[
14.5540334826,
-11.613784304,
-17.2260239151
],
[
14.9002546607,
-12.381797137,
-17.8385015774
],
[
15.5186138956,
-11.1355906055,
-16.1873650927
],
[
15.1615216247,
-10.1125973154,
-15.9060098208
],
[
15.5656320292,
-12.1816894753,
-14.9626916895
],
[
16.4414091942,
-12.788410492,
-14.9014849373
],
[
15.4518771317,
-11.6076736438,
-14.0159816998
],
[
14.223221515,
-12.9667475676,
-15.0012247442
],
[
14.2554807397,
-14.1650067612,
-15.7063173712
],
[
13.2832584429,
-12.5338761606,
-14.4393812116
],
[
16.9289307305,
-11.1791194208,
-16.8574722327
],
[
17.1691642636,
-12.0216790898,
-17.7665140428
],
[
17.9280013193,
-10.4774019248,
-16.2505415924
],
[
17.6872812999,
-9.1842435585,
-15.5658861876
],
[
16.9858666259,
-8.6395973771,
-16.1976285504
],
[
17.2360214345,
-9.3018266035,
-14.5544491737
],
[
19.3200488583,
-10.7741204028,
-16.4252582719
],
[
19.5718662585,
-10.7896011464,
-17.4720704422
],
[
19.9629763012,
-9.6926574948,
-15.5117512202
],
[
20.9894101856,
-9.4780359135,
-15.7818955978
],
[
19.9918812885,
-10.1830577386,
-14.5166759569
],
[
19.0369331665,
-8.4758457576,
-15.5004642269
],
[
19.1599076083,
-7.762486312,
-16.3560747289
],
[
18.9781772335,
-7.8857795096,
-14.567278436
],
[
19.5951523072,
-12.1482965168,
-15.8089170033
],
[
18.8142979037,
-12.6474026226,
-15.021041801
],
[
20.7672998057,
-12.6741628061,
-16.1561561926
],
[
21.3539004005,
-12.0808664824,
-16.7064287938
],
[
21.3914410664,
-13.6964145177,
-15.3586223232
],
[
20.5452066463,
-14.4083296807,
-15.1638790846
],
[
22.5658547688,
-14.413454944,
-16.0756280424
],
[
22.7435050104,
-15.3831954806,
-15.5837264893
],
[
22.1808910482,
-14.8097710143,
-17.0487135198
],
[
23.8191842041,
-13.6688626432,
-16.3882322016
],
[
23.4683556382,
-12.7743450868,
-16.942611442
],
[
24.4693437277,
-13.3132998871,
-15.5978675267
],
[
24.739134095,
-14.3809045622,
-17.5080763337
],
[
24.1116764968,
-14.9704908741,
-18.4203048644
],
[
25.9574881656,
-14.0767318238,
-17.3801580074
],
[
21.916746208,
-13.1838731688,
-14.0023449498
],
[
22.4873405535,
-12.1121089026,
-13.8089816804
],
[
21.7235455643,
-14.0639579473,
-12.9908307725
],
[
20.9535818947,
-14.7314442434,
-13.1671152213
],
[
22.2008495156,
-13.966878008,
-11.648512544
],
[
22.3386924381,
-12.8766833125,
-11.4605950223
],
[
21.1693685163,
-14.6259986583,
-10.722539445
],
[
21.0564768845,
-15.5730417486,
-11.2393337531
],
[
20.0875102431,
-13.7187767129,
-10.7783957602
],
[
19.2685322495,
-14.2346772599,
-10.668758902
],
[
21.6933364682,
-14.8330465283,
-9.3148519543
],
[
22.3398061183,
-13.9745760511,
-8.9909475605
],
[
20.8117935811,
-14.9092009397,
-8.6804284358
],
[
22.3361066755,
-15.7306114327,
-9.1135122633
],
[
23.6356025884,
-14.6552258496,
-11.7287653914
],
[
23.8737227431,
-15.803765366,
-12.0426200592
],
[
24.5778896299,
-13.7316293799,
-11.3627716877
],
[
24.2905540443,
-12.7911409808,
-11.5605073722
],
[
25.9662437536,
-13.9589505065,
-11.4581007289
],
[
26.4949378753,
-13.0402096804,
-11.7136371186
],
[
26.187799202,
-14.6409446535,
-12.3025742816
],
[
26.5986808272,
-14.5221600749,
-10.1764423089
],
[
27.8264930294,
-14.5800966852,
-10.093267542
],
[
25.6765383853,
-14.8532612117,
-9.2488629032
],
[
24.6678193927,
-14.6029299353,
-9.1990527834
],
[
26.1316925346,
-15.5959501894,
-8.0372266006
],
[
27.1947469463,
-15.7861417717,
-8.2434198216
],
[
26.1473510436,
-14.5995606937,
-6.9164031208
],
[
26.3814483289,
-15.0576253571,
-5.9673866763
],
[
24.897348839,
-13.883994979,
-6.8836272682
],
[
24.1992047871,
-14.426362702,
-6.502989389
],
[
27.1240729349,
-13.4831758422,
-7.1677934377
],
[
27.0290424276,
-12.8228989148,
-6.3029022184
],
[
28.1655408971,
-13.7456496034,
-7.3235320641
],
[
26.866544301,
-12.8509775267,
-8.0003745687
],
[
25.2586544589,
-16.8293629058,
-8.0087569774
],
[
24.0317938941,
-16.7575547119,
-7.8036886266
],
[
25.9085892882,
-17.9704971289,
-8.3815920234
],
[
26.9150029908,
-17.9895360904,
-8.2516303388
],
[
25.3239245295,
-19.289926152,
-8.6402794765
],
[
24.2732882387,
-19.1458994141,
-8.8335734009
],
[
25.9838448114,
-19.9916891085,
-9.7771505443
],
[
25.9311519069,
-19.3512640699,
-10.7056485114
],
[
27.0279501274,
-20.1358011785,
-9.5084675646
],
[
25.2998496823,
-21.283931527,
-10.1669138668
],
[
24.0850628074,
-21.7918722715,
-9.8139420926
],
[
23.3900925535,
-21.4019676036,
-9.0794239668
],
[
23.7818006815,
-22.8934849004,
-10.5419414421
],
[
22.8833545474,
-23.3222522113,
-10.4971783076
],
[
24.7353268761,
-23.1292953463,
-11.5133357928
],
[
25.7257083843,
-22.1237815488,
-11.259312751
],
[
26.7749385524,
-22.1237874633,
-12.1941867783
],
[
27.6128803164,
-21.4567962364,
-12.2204262267
],
[
26.8046111586,
-23.0393967699,
-13.2562250808
],
[
27.6023302528,
-22.963816073,
-13.9682254954
],
[
24.7789865037,
-24.1211999261,
-12.5019237119
],
[
24.0219330293,
-24.8693324358,
-12.708731966
],
[
25.7981504055,
-24.0091252901,
-13.3984345492
],
[
25.8587218065,
-24.7264474342,
-14.2037313994
],
[
25.7243312365,
-20.0678764138,
-7.3257683154
],
[
26.8649505219,
-20.0817118292,
-6.908882929
],
[
22.9557346644,
-21.9131090265,
-5.3925267275
],
[
22.2896513087,
-21.8318907626,
-6.4557427287
],
[
22.5798026815,
-22.2179794942,
-4.2391495603
],
[
24.5775237637,
-20.5881392189,
-6.7602375997
],
[
23.68373644,
-20.5340664775,
-7.2049439979
],
[
24.4176115025,
-21.2017696165,
-5.4251947693
],
[
25.2236591944,
-21.9277069947,
-5.255744119
],
[
24.4881441891,
-20.121893706,
-4.2859910737
],
[
23.697161681,
-19.3604901852,
-4.4254288174
],
[
24.2505980359,
-20.5390258583,
-3.2799393673
],
[
25.8392026135,
-19.4355343918,
-4.1248967809
],
[
26.091513229,
-18.0485844128,
-4.4631040649
],
[
25.4054833444,
-17.4263087924,
-5.0917680574
],
[
27.2943249674,
-17.4563167018,
-4.010198935
],
[
27.4586802529,
-16.3763374815,
-4.1367939859
],
[
28.2293469459,
-18.1767538478,
-3.2954417087
],
[
29.3228649384,
-17.6813538967,
-2.5964749943
],
[
29.4855707063,
-16.7540599678,
-2.8952542519
],
[
26.8471583153,
-20.1738743018,
-3.4796271992
],
[
26.7204879002,
-21.2376636327,
-3.2582634924
],
[
28.0127595,
-19.5502502624,
-3.0970429323
],
[
28.7776701559,
-20.0656666845,
-2.5335805798
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_74051",
"chig_aimd_train_dir41_file4191_ix125_832325"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886045227194707853721309
|
4886045227194707853721309248991871044023684547164811085972994381698296289974663494596781910124803212411899082278769223265579460302583543095576696749168755
| 2025-04-16T15:43:08
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.419695
|
[
[
-0.7573024269757735,
2.998418454519549,
-0.12081322051652979
],
[
-0.10871619477400214,
-0.4501308891142903,
-0.0577834489723475
],
[
-0.004202080190872478,
-1.383725374383518,
0.23756275250922979
],
[
0.8564122460066427,
-0.6408174821739429,
-0.054936751592517145
],
[
0.3500994694192707,
0.1397315720173984,
0.5778782211419548
],
[
0.8311248437522668,
-0.45872884898730076,
-0.14930148994553605
],
[
-1.4188920036698316,
-1.3421954577152568,
-0.4397482813734261
],
[
-0.5562508047306285,
0.794744581206989,
-0.04160998072936049
],
[
0.473942457357387,
-0.4698032626796169,
-0.5117320384019459
],
[
-0.4611095377757708,
1.8771195998785934,
0.6699853750168779
],
[
0.7525463801093556,
1.8285526337470062,
-0.6104429793307766
],
[
0.014188313277212747,
-0.19595404527273527,
0.7211967354788974
],
[
-0.6250452050008061,
-3.283899208815071,
-0.21467083931618278
],
[
0.04221179862722981,
0.3391507233498924,
-0.22641027207154837
],
[
-0.23671552600536114,
-0.9507088824238583,
0.7127526151767757
],
[
0.3868427454598066,
1.1241896698409473,
0.41906919264960335
],
[
-0.09936356520554625,
-0.2619159116895082,
-0.16886014984980544
],
[
0.5469431800735183,
1.0683493995502928,
0.6640774402475238
],
[
-0.3469038349941727,
0.9646177864682342,
-0.8485854921883644
],
[
0.17961911554963408,
-0.18299995066801394,
-0.13468407215868924
],
[
-0.5863975782052954,
-0.4559341253547769,
-0.6088494560749423
],
[
-0.4391788069289853,
0.38100538886238394,
-1.7633432709993513
],
[
-0.9606067655820547,
-1.8785856758868442,
1.2579671266457695
],
[
-0.5581350299444998,
-1.0460673288928535,
-0.4274461742989872
],
[
0.22308876321697885,
0.1510444200374758,
-0.3259832561039382
],
[
-1.11890503363759,
1.526189105614693,
1.5099910273941854
],
[
0.47266796311244097,
0.4324596354349184,
-0.261961743826989
],
[
2.531497125243525,
0.5314214599006167,
-0.17304890734608036
],
[
-0.26873842114314117,
-0.5857784620293303,
0.597158816055857
],
[
-0.35744713413292667,
-0.8446897468967999,
-0.5234689949211833
],
[
-0.29151654448325015,
-0.6783428869195613,
1.3057118436047201
],
[
-0.6155485346815689,
1.7615246606006003,
-1.7970856889948128
],
[
-0.27716489486142615,
-0.3088083489902052,
0.43351026160704204
],
[
2.201182706296831,
-0.011870003870064948,
0.8438045713939817
],
[
-0.13404160589237674,
-0.8400419714142343,
0.13557684235934692
],
[
-0.6438596770355267,
-0.8717742897663531,
-0.3529288630787282
],
[
-0.6472926736597767,
-0.21978163557992317,
0.1986563236635185
],
[
0.6878774191613128,
0.34017324016025285,
-0.2564406542847732
],
[
-0.400903567951218,
-0.39303367864381406,
-0.38506855492760206
],
[
0.456131364365236,
0.38649852686887554,
-0.029502435064995832
],
[
-0.32043610349618823,
1.0905682472734428,
0.2501188071226025
],
[
0.20880509580085954,
0.057914471796054835,
0.03414666218282384
],
[
-1.5852152849810803,
-2.8967210095517717,
0.2341040547308798
],
[
0.09951572855505592,
1.5953150684601616,
-0.6293702561662612
],
[
1.9731065177980691,
0.48835499789771775,
-0.21945833982370627
],
[
0.20542605935509586,
0.27538073951965947,
-0.21650534388551035
],
[
-0.6070600217242869,
-0.8730607515788728,
-0.615787880590762
],
[
-0.618678720281001,
0.2789614994122989,
-0.04299023202609028
],
[
-0.20500377401879952,
-0.5596691888405834,
0.5851704780313879
],
[
0.3530747895785611,
-0.3275774514810073,
0.09622214674596317
],
[
-0.07982730843539074,
0.8120893336288704,
-0.3981923996006206
],
[
1.703380304294273,
-2.42647729249341,
-0.5717709330374476
],
[
-0.21317686891611856,
1.359753261684016,
0.30359263650650925
],
[
-1.417649512735989,
1.3234003139280295,
-0.2491393305615168
],
[
-0.766952879721989,
1.1786940842111706,
0.658131496614171
],
[
0.6134468850510856,
-0.2748542318537512,
0.7257160677771508
],
[
0.4602699277388504,
-0.9094581790664548,
-0.5636043389402499
],
[
-0.9306896344363247,
-0.5004927019412132,
0.708552850674854
],
[
0.7942191320639971,
0.4053564636504929,
0.5240593922003381
],
[
0.2712306221915391,
0.29433518148181215,
-0.41881211580127675
],
[
-0.26047242657393493,
0.942597007702817,
-0.13910016173722756
],
[
-0.34095787231284963,
0.04113629852714132,
0.36876281213715056
],
[
0.2043176498047495,
0.3258946993692605,
0.7203490980830998
],
[
-0.4042713688156922,
-0.13047168701592934,
-0.0407682073872511
],
[
0.17624701256502942,
-0.051433824427323145,
0.1061426697773318
],
[
0.04167423497517983,
-0.4279172741406726,
-0.06370492684852587
],
[
-0.04996501367477705,
-0.35403999104653844,
-0.8165624609936543
],
[
0.47156421487252054,
0.2321687074860846,
-0.39920699789764796
],
[
-0.3567552737587027,
0.7879569676347937,
1.0354802003746304
],
[
-0.22836041958920233,
-0.19205736118835287,
-2.0965451227707543
],
[
1.4596716697717378,
-0.2901300862693682,
0.7650489235321114
],
[
-0.8476266119253606,
-0.559791161157299,
-0.9374163570900133
],
[
0.18261227549360198,
0.15697713893722084,
0.862282574640511
],
[
-0.2613012745076828,
-0.2954315445515655,
-0.29816784261715645
],
[
-0.7488505786400209,
0.08975170908926783,
-0.658772248563164
],
[
-0.09774845243604016,
0.227704981655172,
-0.06275962234600956
],
[
-0.3766962481943372,
-0.8974759445558709,
0.4100861127513286
],
[
1.0718507538973747,
-0.31465084037617064,
-1.4471608704144623
],
[
-0.6405007280349262,
0.12492116019631237,
0.20151402804899574
],
[
0.019078972149154633,
-0.19007807571854404,
0.20825816054746274
],
[
0.9153436236252596,
0.44352717280998616,
2.3790948080629386
],
[
-0.4284791729352442,
-0.347081223298527,
-0.9489643876772221
],
[
-0.3340275595112039,
0.43631020166226675,
-0.6393325432329001
],
[
1.600576841656981,
2.0638067042374635,
1.6478792892377387
],
[
0.42217931801525843,
0.12378165075287874,
-0.2049328230508796
],
[
-1.1816626450621726,
0.49339537653670434,
-0.2227059044578932
],
[
-0.9236939299529238,
-0.0786728055182577,
-0.21809015405553972
],
[
0.8090986308730604,
-1.477596887316875,
0.2947811516085041
],
[
0.6979701331223052,
0.17930729755604224,
-0.15379054413456011
],
[
0.6084195597139749,
-0.1714857547181878,
-0.3821722675178809
],
[
-0.11566992841559907,
-0.38203419422405466,
0.19243344431231843
],
[
0.8870609416599446,
0.4326080735456813,
-0.17961650325657572
],
[
0.0405631777569733,
-0.16961090926907912,
-0.08180303737704615
],
[
-0.33415537955477614,
-0.5989600193309679,
-1.5233516954809128
],
[
0.6113086932503102,
0.03087270794647048,
-0.4295079646912219
],
[
0.512534423262785,
0.48137345149846533,
1.3947662473214206
],
[
-0.981584635324425,
0.1439009495645468,
0.08856640016201661
],
[
-1.2462726579846708,
1.0409498495127056,
1.1138583854952635
],
[
0.6087259599206094,
-0.48351961623534584,
-0.06643863983244445
],
[
0.40570844292871805,
-0.38118547653623186,
0.8515132114700823
],
[
0.5796937430483918,
0.025277404791150402,
-0.7159536374563066
],
[
-0.21802497190145695,
-1.2024254686630693,
-0.6513705257100321
],
[
-0.4041053848032208,
-0.019110082926796293,
0.06044561233785362
],
[
0.13638448990224314,
0.0012362731321362574,
-0.2877010129154082
],
[
-0.35911520025963617,
0.7422653143765799,
-0.6161289154495281
],
[
0.27540604338752356,
-0.22047150952296735,
0.5066007193108658
],
[
1.197994725753157,
-1.4453723666932088,
1.033448851359941
],
[
-0.702392282676511,
0.5292582499515306,
-1.08067944999704
],
[
0.015881503676638566,
0.6811745364029201,
0.2840910688112576
],
[
0.3237025446688602,
0.42062903093067816,
0.13622560261924685
],
[
-1.208053327520629,
-2.3927393153961476,
0.47955363019303654
],
[
0.15130497450093633,
0.7007712078923269,
-0.04749245108367293
],
[
1.5909934867464246,
1.600220467739913,
-0.8899433213302688
],
[
-0.3151295077043095,
-0.16416589459877162,
0.050596603550095626
],
[
-0.2896128005421836,
-0.35019232555294033,
-1.1042946908111098
],
[
-0.6011310198998728,
1.0973437789902436,
0.38770039664566125
],
[
0.44403889925100604,
0.08912310430299614,
0.12820225197921992
],
[
-0.24723717848653265,
0.3371733862153229,
0.24402824585708455
],
[
1.0508663615857743,
1.4139463179330714,
-0.8393643398737625
],
[
-0.6341906933354288,
-0.20222053087003938,
1.3227836277288365
],
[
-0.8298815827361995,
0.0235702712775257,
-0.178094056141037
],
[
-0.0621532846369216,
-0.2511022021232757,
-0.35848288111917215
],
[
-1.8600137906373921,
-0.4181688576836309,
-0.08463433583352532
],
[
-0.01167046005520966,
0.6037048224526806,
0.6163287585896297
],
[
0.7466489543772842,
0.21144630367798828,
0.32132122729737306
],
[
-0.08777556653454484,
-0.28111278805316775,
-0.21744040058004985
],
[
-0.061882863324888654,
0.4695982520973093,
-0.5496249982231498
],
[
-0.19786146547205372,
1.5850884363839892,
-0.17760830024683882
],
[
-0.5764744809768088,
1.0232222655431247,
0.28998375704102214
],
[
0.24066359879225058,
-0.4822203759559492,
-0.2925590915948631
],
[
1.2876638564492566,
-1.2301019027168703,
0.9116866555249202
],
[
0.03548745152754109,
-0.298147257203629,
0.028927719707606787
],
[
-0.6026768796919469,
0.12615579520300996,
-0.13537870537314908
],
[
0.2127739009427609,
-0.22896764438947467,
-0.3001013748625039
],
[
-1.3845927808512621,
-0.3837846918024478,
-0.759551526943707
],
[
-0.19387377834939004,
0.38813246175409477,
-0.37529242095275595
],
[
0.4337736514969263,
-2.491866283042489,
-0.08698513019330902
],
[
0.07054334952070593,
0.6711809099829971,
0.3375524898031372
],
[
0.8653418827427655,
1.0527303333650277,
0.07930269196081115
],
[
-0.2124763770902477,
-0.39481939591913856,
0.14576095120257918
],
[
-1.045600591036348,
0.12467836116223274,
-0.017592969242918345
],
[
0.802807684960859,
0.05396072543517933,
0.14273469949206702
],
[
1.5963366301508728,
-2.8658297570457254,
0.5367574684796492
],
[
-0.4707992565520194,
0.2130577973331531,
0.3211873363935787
],
[
1.4891665210234484,
0.33503672097330356,
-0.13800164352570107
],
[
-0.17065229717564748,
-0.6943177338136792,
0.07478428484968261
],
[
-1.3929185098550692,
0.24929328169908826,
0.4657069422616667
],
[
0.982590365430747,
-0.4199800829122146,
-0.3039043293277253
],
[
-0.6166593089013607,
-0.28296125206352585,
0.5082215600771302
],
[
-0.6645747446539508,
1.2432994167752727,
-1.517741934916198
],
[
-0.15644024468526707,
-0.20969810274057557,
-0.060006053213709
],
[
0.2068137584081805,
0.5502141845956267,
1.0492102303729751
],
[
-0.5500553925524815,
-0.2568306750806605,
0.061952018341330975
],
[
0.06266194707587511,
0.14366352477920696,
-0.45144052142200963
],
[
0.5223851409255853,
-0.35179371562047435,
-0.42937844121488444
],
[
-0.11171791542001332,
-0.17231969662339938,
1.4090765982226752
],
[
0.5248210089626356,
-0.5050108995246695,
-0.3422493627895066
],
[
-0.5125742117514298,
0.8793210465858564,
1.4423702623666546
],
[
-0.12431594087519,
0.1311309699188049,
-0.921328803356121
],
[
0.002497474615009438,
-0.5514958272716813,
0.005804645790282742
],
[
-0.7797630451426115,
-0.409643726364176,
-0.8466357229089764
],
[
0.30774061774082667,
0.23190943195776717,
0.7328037657932843
],
[
-1.7574476629878661,
1.2275060126820265,
-0.8877962395696792
],
[
0.0008813196494186039,
-0.3451593211995664,
0.3306407487724531
],
[
2.151375611179708,
-0.9511700011291501,
-0.9003162173274608
],
[
0.2774936084046005,
0.04519634888865961,
0.08402041431115237
]
] |
[] | null | null | null | null | null | null | 3.34974
| 1.16258
| null |
CO_9985047870424855978573040
|
9985047870424855978573040335615071821050752063262873826071877839356320551685772772682151894001704159928793833813591911130519918841827091067244760991177830
|
1522258209260700695554682970356900958825126001389727540826160647142386440897363637053440835317949251181637333644125949438666149733668125814617057662905783
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.4374544972,
-10.8842391824,
-12.9173073612
],
[
15.8741333308,
-11.7100447454,
-12.5143877776
],
[
14.4283001634,
-10.796116854,
-12.7550349539
],
[
15.7538345017,
-10.0029068816,
-12.4657762256
],
[
15.6058355572,
-10.6679710756,
-14.4185692063
],
[
14.9652610864,
-9.7651345851,
-14.6029248327
],
[
17.1006442615,
-10.5011170752,
-14.7555168839
],
[
17.7046133331,
-11.3894283325,
-14.4359832023
],
[
17.0753732127,
-10.5048889941,
-15.8358828339
],
[
17.4963443352,
-9.1414866921,
-14.3889243207
],
[
17.2114341897,
-8.1339169836,
-15.3266571879
],
[
16.9449473301,
-8.3788158407,
-16.3740951678
],
[
17.3943682326,
-6.7307989334,
-15.0697057311
],
[
17.1411045212,
-6.0010793578,
-15.8139683751
],
[
17.7799117834,
-6.3661233454,
-13.7992800855
],
[
17.7091926267,
-5.0326824561,
-13.6046117461
],
[
18.126611946,
-4.7518268374,
-12.770987883
],
[
17.8843147413,
-8.7473068305,
-13.0927223728
],
[
18.1713650643,
-9.5205704013,
-12.3169470052
],
[
18.0706801492,
-7.354361751,
-12.8113907851
],
[
18.5134537193,
-7.0056699387,
-11.8499430423
],
[
14.9115851089,
-11.8697091843,
-15.0088377268
],
[
14.2943144763,
-12.5657433387,
-14.2429292072
],
[
14.8732534764,
-11.9644502544,
-16.3557377129
],
[
15.4367821324,
-11.3098147965,
-16.8723932932
],
[
14.5151069878,
-13.2712587629,
-17.1108303774
],
[
13.7848481284,
-13.8045033272,
-16.4604444857
],
[
13.7620904748,
-12.8885967222,
-18.4568471475
],
[
14.4632738398,
-12.2922413896,
-19.1090530016
],
[
13.6638036794,
-13.8232475938,
-18.9649001922
],
[
12.4762375622,
-12.1220607597,
-18.4017057837
],
[
12.4745606192,
-10.7504754523,
-18.5216953763
],
[
13.4071763177,
-10.2296995353,
-18.7974173594
],
[
11.2681226841,
-9.9872550457,
-18.6763943876
],
[
11.3122279679,
-8.8966833424,
-18.8725461509
],
[
10.0803136006,
-10.6194583828,
-18.4311125427
],
[
8.962455073,
-9.8262741105,
-18.5009562884
],
[
8.1687257772,
-10.3490232634,
-18.245464649
],
[
11.2346019716,
-12.7509654445,
-18.1834292904
],
[
11.1225780386,
-13.8381775973,
-18.0576507019
],
[
10.0526925253,
-12.0331267219,
-18.239586697
],
[
9.0854782697,
-12.5298452375,
-18.1209060248
],
[
15.8004375582,
-14.1462743699,
-17.0341929526
],
[
15.6931446772,
-15.3379556418,
-16.6676926387
],
[
16.9199149544,
-13.5314918224,
-17.3203360337
],
[
16.8388371841,
-12.6082918218,
-17.7225237931
],
[
18.2432085421,
-14.1574455807,
-17.5871285523
],
[
18.1101160542,
-15.0175901792,
-18.2582492608
],
[
19.0371000773,
-13.1688043525,
-18.4656576563
],
[
19.2879410036,
-12.2471570895,
-17.9250230004
],
[
19.9115906334,
-13.7793299365,
-18.7614135529
],
[
17.9636208319,
-12.7556554879,
-19.5747839575
],
[
17.5701531728,
-13.7230990216,
-20.2762881235
],
[
17.6768824774,
-11.5578779183,
-19.4668535548
],
[
18.8578868568,
-14.712744872,
-16.2992552265
],
[
18.6224040675,
-14.07369863,
-15.2644697226
],
[
19.5775317711,
-15.8549260125,
-16.3674603626
],
[
19.7484587357,
-16.6260500221,
-17.6574211989
],
[
18.7807291351,
-17.1140121892,
-17.972082873
],
[
20.0445724393,
-15.9674465376,
-18.457162404
],
[
20.3275498675,
-16.5168550236,
-15.2321221434
],
[
19.6882204924,
-16.6093580268,
-14.3697711449
],
[
20.6956425786,
-17.88388637,
-15.8048961871
],
[
19.926168809,
-18.6033461426,
-15.5495519621
],
[
21.625905238,
-18.2506841547,
-15.376603267
],
[
20.825748432,
-17.6301189166,
-17.2836721641
],
[
20.7421371628,
-18.5820930915,
-17.7735136564
],
[
21.8132908327,
-17.2338430509,
-17.4602736754
],
[
21.5289549575,
-15.6486015219,
-14.7595132761
],
[
21.9187817354,
-15.6382884645,
-13.5718564443
],
[
21.9441967878,
-14.7509355864,
-15.7243895858
],
[
21.7951566179,
-14.9767041313,
-16.6778345269
],
[
23.2143473885,
-14.0079250019,
-15.6351512041
],
[
23.9342167625,
-14.5009400248,
-14.9591610958
],
[
23.8747438678,
-13.7705063573,
-17.0240044142
],
[
23.1001469867,
-13.3011287067,
-17.6456911765
],
[
24.7014041259,
-13.0185339651,
-17.0318419115
],
[
24.190923642,
-15.0944637522,
-17.7039956806
],
[
25.0771321951,
-15.6046384113,
-17.2690725406
],
[
23.3345789614,
-15.7736691412,
-17.7007304406
],
[
24.6956428471,
-15.0211725199,
-19.301646242
],
[
25.1828730365,
-13.8934664334,
-19.5404822056
],
[
24.7280819951,
-16.1483104207,
-19.8213870667
],
[
22.9236809734,
-12.7538962651,
-14.8716903261
],
[
23.8615780477,
-12.1391641369,
-14.351720813
],
[
21.6658423098,
-12.2778006149,
-14.6815248876
],
[
20.9338706523,
-12.937348316,
-14.8643143919
],
[
21.3779700794,
-11.0091135165,
-13.9623802426
],
[
22.2767257502,
-10.4303412183,
-14.0742122608
],
[
20.1950051169,
-10.1615256311,
-14.449509527
],
[
19.5339055308,
-10.0417882551,
-13.616447339
],
[
19.4060888621,
-10.7985531367,
-15.445352743
],
[
19.9322573287,
-10.8361607481,
-16.2592472506
],
[
20.6999654847,
-8.7551588792,
-14.7724566209
],
[
19.8254935462,
-8.1231602179,
-14.9992359357
],
[
21.1693339052,
-8.3560839171,
-13.9135459176
],
[
21.5180354122,
-8.7709213793,
-15.5384826801
],
[
21.1770950645,
-11.20171644,
-12.4400866428
],
[
20.0384039408,
-11.331186828,
-11.9628747962
],
[
22.2566994485,
-10.8969350773,
-11.6554591092
],
[
23.148597755,
-10.9804337162,
-12.1033700511
],
[
22.3855853799,
-11.0205614612,
-10.1716169578
],
[
21.3860552178,
-11.0271177959,
-9.7551878292
],
[
22.9263637374,
-10.1802194068,
-9.731951708
],
[
23.1153255129,
-12.3444836852,
-9.672064827
],
[
23.7280359895,
-12.2822593083,
-8.6261436478
],
[
22.9434642694,
-13.4189154608,
-10.4758530966
],
[
22.5080387461,
-13.3134460632,
-11.352348818
],
[
23.5318230742,
-14.8111421377,
-10.3761420967
],
[
23.6268873593,
-15.1445022161,
-11.4205353066
],
[
24.9266474378,
-14.9091915506,
-9.7022759355
],
[
24.8103494638,
-14.6988644985,
-8.6320779015
],
[
25.6454223951,
-14.0371008698,
-10.465690555
],
[
26.5519784005,
-13.9269237385,
-10.1321374137
],
[
25.3814880847,
-16.4219451216,
-9.7840892701
],
[
26.3722681709,
-16.7971293525,
-9.4249840699
],
[
24.5932023896,
-17.0514257879,
-9.343924678
],
[
25.4122699103,
-16.7482348536,
-10.8456438671
],
[
22.529227918,
-15.7359950216,
-9.7127299499
],
[
22.1801921042,
-15.5815712431,
-8.5660968613
],
[
22.1053853155,
-16.6450393568,
-10.5949228654
],
[
22.6459743186,
-16.7566953142,
-11.4345143072
],
[
21.3785185769,
-17.7412294331,
-10.081405483
],
[
20.7476080057,
-17.3951833312,
-9.2785530295
],
[
20.3607563716,
-18.4060370869,
-11.0367154319
],
[
20.9372841039,
-18.8708576461,
-11.8414890502
],
[
19.8953522804,
-19.2201249767,
-10.4374085448
],
[
19.4109363705,
-17.414263862,
-11.631912611
],
[
19.4434612807,
-16.0361866335,
-11.7104981266
],
[
20.0190665879,
-15.2805522848,
-11.1732426768
],
[
18.3680091134,
-15.5026672112,
-12.5045883723
],
[
18.4811712975,
-14.6420813221,
-13.0434008072
],
[
17.726597998,
-16.6100336816,
-13.033612401
],
[
18.296409428,
-17.7629509234,
-12.4449476589
],
[
17.8342771366,
-19.0170698588,
-12.7862526259
],
[
18.2358657471,
-19.9309326949,
-12.323236611
],
[
16.7667125436,
-19.0290071542,
-13.702833918
],
[
16.4038858391,
-20.0262047126,
-14.0342836789
],
[
16.6823466889,
-16.6615155417,
-13.9716432767
],
[
16.3765839845,
-15.7322380988,
-14.463677152
],
[
16.2265294067,
-17.9107628622,
-14.3249267979
],
[
15.3397830407,
-18.0125692316,
-14.9793639214
],
[
22.3356110423,
-18.7260657774,
-9.5490283126
],
[
23.4806871814,
-18.8348092367,
-10.0294826328
],
[
21.5222342198,
-21.7726990262,
-7.4528271716
],
[
21.9225390083,
-22.941045199,
-7.5163494308
],
[
20.4960401222,
-21.23539845,
-7.0193846804
],
[
21.8317393014,
-19.5849977582,
-8.6349271655
],
[
20.9242700226,
-19.3991700693,
-8.2569279418
],
[
22.5850744186,
-20.7155198674,
-7.958321883
],
[
23.2639476663,
-21.1203483885,
-8.7126651777
],
[
23.3933990751,
-20.0250501071,
-6.8896029622
],
[
23.9031780545,
-19.1306210716,
-7.313813571
],
[
22.7176803443,
-19.7098198206,
-6.0707996152
],
[
24.4939864753,
-20.8178521514,
-6.2688720737
],
[
24.6394604613,
-20.9503946888,
-4.910725825
],
[
23.8551385243,
-20.5193757345,
-4.2527705649
],
[
25.7845271372,
-21.5640803844,
-4.3319386391
],
[
25.8708029492,
-21.6570796655,
-3.220703288
],
[
26.8530628434,
-21.8974265805,
-5.1259666063
],
[
28.1028952734,
-22.3278264776,
-4.666023301
],
[
28.2799699597,
-21.7656787376,
-3.9168372624
],
[
25.5418111804,
-21.3282360016,
-7.0602017849
],
[
25.4955256551,
-21.1587815125,
-8.1448464318
],
[
26.6509162892,
-21.828504912,
-6.4891800393
],
[
27.4416093253,
-22.1768846235,
-7.1458232429
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_189971",
"chig_aimd_train_dir10_file1059_ix113_209713"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886067604624751510812603
|
4886067604624751510812603939931592222972252436079494073559876491154600799562152398626869647015418965822283964075920888275124651580224564462255327161718889
| 2025-04-16T17:54:52
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.584319
|
[
[
-2.161829948134132,
0.8740131473685869,
1.5511410431810215
],
[
0.09049989975370082,
-0.6006788346926129,
-0.4238883508836276
],
[
-1.0395274722692716,
1.4174308882972533,
-2.013223747197459
],
[
1.689882381976439,
-0.6267385368994391,
-0.014891705836833819
],
[
-0.42672517869374693,
1.408965553998587,
-0.0037948835681266414
],
[
0.6333835954625301,
-0.18408325499361422,
-0.2052981467928111
],
[
-0.13905503437464475,
-0.27829618918741894,
-0.2334805466372105
],
[
0.2153701066296826,
-0.23864432891181755,
-0.9746048059636305
],
[
0.41351420316267834,
-0.10802225272874734,
-0.2665117460784304
],
[
0.36675303630930145,
0.2926055495942225,
0.0996859058421137
],
[
0.17881595244315465,
-1.6464671516388658,
0.24726155172499473
],
[
-0.38792856955975275,
0.02057722834251769,
-0.6903021087609843
],
[
-0.022860386081199214,
2.238741757921269,
1.0539998941856876
],
[
0.31154523754287283,
-0.07590130136142847,
-0.08032787276586338
],
[
-0.17358712135025633,
1.122556173059043,
-0.06651327522203208
],
[
-0.32906572653797667,
-0.6189365726538294,
-0.11396233230841195
],
[
0.3055364709826055,
0.6715978401185239,
-0.05127684466248718
],
[
0.05096895055076006,
0.38081324926566595,
0.595011772391208
],
[
0.0757195320239243,
0.2799215796974265,
-0.5468065761945374
],
[
-0.8854627353245755,
-2.544533779193445,
-0.6015861194465759
],
[
-0.001696825840598673,
1.0846649629299603,
0.8819297123664385
],
[
-0.3859321898972434,
-0.8299389851550178,
0.1952170629782057
],
[
1.4824679648754338,
-0.8352506585915288,
0.8014665228201532
],
[
-2.0033059208144457,
0.33087870962209753,
-0.5972899586096628
],
[
0.02346851974176478,
-0.07399071375677678,
-0.21907720082421736
],
[
0.5470963067060932,
1.3339855648606171,
-0.9664995871476106
],
[
0.7415765506580855,
0.7153412071178877,
0.3078207226190052
],
[
-0.4695693644899058,
-0.3419650092478291,
0.8160257245677395
],
[
-0.4153532846871352,
0.4507135855712003,
0.13068974001555841
],
[
0.13422509771061625,
-0.18326821411713518,
0.04411064451881199
],
[
-0.5799844150739041,
-0.21841341171581616,
0.5240762850287821
],
[
1.1465290476773535,
-0.2979686443869037,
-0.21805619968805848
],
[
-0.7939141033112184,
-0.6523376836766646,
0.1434164345095513
],
[
0.6182849252658722,
0.7581933930615379,
0.2987734728302078
],
[
-0.0068216713429434675,
1.2187497913878982,
-0.5025125867989704
],
[
1.1295239069587495,
-1.4001380007771347,
0.8075788722424608
],
[
-0.8465396531106173,
-0.24306868258829145,
-0.22509215253252804
],
[
-0.4718604352996432,
0.21257305098137647,
0.04373511378598271
],
[
1.4332293237757754,
0.3742302054513245,
-0.518365172935681
],
[
-0.2608627276470983,
0.04535315450062503,
-0.15221310280786615
],
[
-0.7370893550067269,
1.0974753161091468,
-0.6091499214782847
],
[
-0.12063442266237946,
-0.2624529392772535,
0.6692004380967576
],
[
-0.8675870561076956,
-0.15768500776984293,
0.6154971405367846
],
[
1.9793160254741768,
-1.0586906173988153,
0.48683847470091657
],
[
1.4320718439330113,
-0.5863616156375255,
-0.13101498954929186
],
[
-0.7322868174872864,
0.5777074724157906,
-0.2937209932878562
],
[
0.719731541119554,
-0.5852115454551758,
-1.6397808270088687
],
[
-0.3162240666591694,
0.49284652015945424,
0.37869678031435383
],
[
0.46284016832122754,
-1.2905497436672393,
1.1450424896588425
],
[
-0.9039408419743716,
0.6342030908429014,
-0.26557986767377856
],
[
0.6375169995573543,
0.5860605488625519,
-0.4833622092517492
],
[
0.0985432698104259,
-0.3404558331252545,
-0.4141179938860345
],
[
1.728796021839447,
0.3815052565813744,
0.21937468113851297
],
[
-1.4004600665787033,
0.19573647663577745,
-0.00236234287201243
],
[
0.9005624477173182,
-1.1868679736809615,
-0.9084374582075718
],
[
-1.387871290273636,
0.5522686279136347,
1.107248813300687
],
[
-0.8764708008412884,
-0.6639383737381078,
0.6514673900808631
],
[
-0.06986081720961114,
0.836817694284207,
0.9900575779266235
],
[
-0.03523324820157866,
-0.1892549911563562,
0.05063391036033504
],
[
-0.4185080584949791,
-0.22892473203371422,
-0.6529659510417495
],
[
-0.05171459150832257,
-0.5556281374687873,
0.008385800859594315
],
[
0.0009594952403280085,
-0.6710940240274212,
-0.21898687534944808
],
[
-0.13098281208531803,
0.5427376277097892,
-0.9344282203679055
],
[
0.08416619659063933,
-0.2664512850998229,
0.42030357731154955
],
[
-0.13147417080389867,
0.0043038208420789845,
0.4150672576452173
],
[
0.41079875718219794,
1.7976231138687941,
-0.2831192332073675
],
[
-0.06763806874790372,
-0.3480297441868714,
-0.04813355405954562
],
[
0.04651189695170065,
-0.4109736937406714,
0.02924687389087078
],
[
-1.0675750315325043,
0.5801338572848113,
0.11433772426317251
],
[
0.8739576579102061,
0.17608373880660602,
-0.11825284678272502
],
[
-2.1705770808253284,
-1.0363899668069987,
1.41074625077319
],
[
1.4817074447319931,
0.7368491437754583,
-1.7649564245490634
],
[
-0.1554799331033583,
1.011217812935852,
0.033341226925611395
],
[
0.6041645397715921,
0.7324096687317706,
-0.3767397592005902
],
[
0.43285415699405405,
0.2635471499263723,
-0.29022505400659326
],
[
-0.12815361434783995,
0.10310555800265733,
0.48648215520662047
],
[
-0.4267398374673983,
0.054655919204191265,
-0.11991020522903394
],
[
-0.2040993382969532,
-1.1789715342242137,
0.39193034945923844
],
[
0.13648199646178424,
-0.16701818391842999,
-0.2967093939604084
],
[
0.290674618757379,
-0.2505339794025921,
-0.3207230720520626
],
[
3.975915738298857,
3.315054188632188,
1.386988879447638
],
[
-0.6981412383176263,
-0.512030384038317,
-0.10936230192376471
],
[
-3.1230989599390004,
-2.358202409284071,
-0.8101923272269834
],
[
0.4096378704739036,
-0.9874992695370182,
1.303956630293129
],
[
0.149324440028509,
0.2273711169966232,
-0.1778405167728936
],
[
1.2415254085593543,
0.5792663229235526,
-0.04089278655474786
],
[
-0.10238904683383392,
0.0781796562904767,
-0.0084492142735855
],
[
-2.122609260433503,
-1.5682304766101136,
-0.24817099706300808
],
[
0.10747844678474336,
0.4457024591721899,
0.26996956492901186
],
[
1.904354384973803,
0.8499840023251166,
0.4409908131243479
],
[
-0.9996469737648775,
-0.2951376534190866,
-0.5575203383399023
],
[
-0.5491908160688836,
0.16241099693925834,
-1.924393905443925
],
[
0.5789559335277271,
0.016982340298254343,
0.724963934182883
],
[
1.0065062594067224,
0.9691213715373952,
0.664810215661774
],
[
0.17179091952789668,
-0.3556905711365887,
-0.9674882774840042
],
[
-1.292861359073425,
-0.5262683744218558,
0.12317600149185721
],
[
0.4567773817174246,
0.37525790330958403,
0.22555359505331346
],
[
1.152301491513415,
1.268222630002514,
3.872434589698321
],
[
0.4429145383861721,
-0.22026292336453618,
-0.4804552685843996
],
[
-2.450246519819853,
0.2056019945714364,
-1.8345108306674858
],
[
0.5040165982004776,
-0.6594192890634671,
0.30460835319150215
],
[
0.8841520880321575,
0.4561539552579134,
-0.7434965588445789
],
[
-1.1507379143879006,
-0.19488957122626385,
0.26944088035222163
],
[
-0.0357141495845101,
0.25495955214915994,
-0.7311181265534802
],
[
0.461211164139156,
-0.12803738635471407,
2.2425334006133197
],
[
-0.2199975007841159,
-0.7025946265429882,
-0.9042191382615201
],
[
0.6983345724941908,
-0.47221029208975857,
-2.118412649731221
],
[
-0.2166738476723276,
-0.6479259669678603,
-0.5373145290897856
],
[
-0.2110104670714518,
1.064718238728459,
0.6266629926495584
],
[
-0.1882474787042496,
-0.04763662517024583,
-0.9416500460268916
],
[
-0.7673412460656059,
-0.9116336640717764,
2.8134282168183566
],
[
0.007115361111165861,
0.2211222589351857,
0.3728146065641491
],
[
0.7404812950917434,
-0.1588375677940138,
-0.8109543086218535
],
[
-0.8364665667223644,
0.31253246118555966,
0.11937645389216599
],
[
1.2632844736562665,
-0.5560063702922489,
0.07842006072258617
],
[
0.1840978675079093,
0.48710217480060153,
0.4003676968473787
],
[
0.1696670381950316,
-0.4269551910975337,
-0.5061158314598818
],
[
-0.7489045769144476,
0.6877374356281877,
-0.9356352711925902
],
[
-1.2619524300510174,
0.8562443082166546,
-0.3384328543329063
],
[
0.19543907523450132,
-0.10028810742052596,
0.10622263859858022
],
[
0.8225100400313072,
-1.5589538865387642,
0.4139402654393549
],
[
-0.01977912927497741,
0.36854613059137714,
0.09256027243272365
],
[
-0.06129526881849427,
1.2073744905157564,
-0.3100148610294466
],
[
-0.16849771867820829,
-0.21068436037905855,
-0.6495726694354022
],
[
0.4396886857168941,
-0.9719217796284596,
0.45779713929324223
],
[
-0.8510541880415144,
0.13461754304099827,
-0.3992202661694734
],
[
0.9164802078446955,
0.0373904580400464,
-0.6052584647011576
],
[
0.18969708093940107,
-0.32896879141754204,
-0.8270849243741293
],
[
-2.0928719094729584,
0.04457316733162257,
-0.17463562775540867
],
[
-0.08568052927086557,
0.2909896204831357,
0.09912906564420407
],
[
-0.4835815765613233,
1.0260572348155785,
0.29645210486327084
],
[
0.31715719406643983,
-0.23009440257741726,
-0.789803007110657
],
[
0.16063353287731508,
-0.5303306914918299,
2.0263129653817615
],
[
0.6054578125940336,
-0.13751216239275615,
0.5342723233436474
],
[
0.194043933867339,
-0.07848827422507205,
0.1802579246056649
],
[
-0.14910281417389495,
-0.22538693619846864,
-0.3993030350423437
],
[
-1.2697834941528419,
-0.13818723062066446,
-0.5915596897008005
],
[
0.39889150636694287,
0.2534933237571475,
0.6821334493195873
],
[
0.03504185147569906,
0.07149156292038823,
-0.7744130226997765
],
[
-0.2947299561068379,
0.1728955929549419,
0.08096415116299396
],
[
1.5965971601240856,
-0.19684319908019027,
1.0668489065809985
],
[
-0.16520512464242823,
-0.10155358381214358,
-0.42013211564707137
],
[
1.32177864593563,
-0.8739885319487893,
0.29147141984180597
],
[
0.06334692024829629,
0.44029675951241043,
0.3696042970385681
],
[
0.27954378225614135,
0.9383089585800777,
1.6025598959037541
],
[
1.5242444629604317,
-3.0098727446030424,
0.25451359562816095
],
[
-1.0595653192391528,
0.9594521538193774,
1.4251786692310116
],
[
0.1688250444406954,
-0.009558546289918085,
-0.29998182163800585
],
[
-0.12374152212190863,
0.1278975878590139,
0.021813063371338953
],
[
0.15182947668769461,
-1.8323908568896539,
-1.4073743790853666
],
[
-0.8822398922345916,
-0.1827557584109699,
0.5671993521568889
],
[
1.2882982273282269,
2.2548591298919662,
0.3523020215902709
],
[
-0.8500024026643462,
0.27741160961395467,
-0.3160586812971905
],
[
0.020873086858206224,
-0.066377610135869,
-0.061996489909510594
],
[
-1.4464961098595799,
-0.6653008886534268,
0.8010079048412371
],
[
0.2548761274818864,
0.4076980741674933,
0.023586641647357957
],
[
0.25630638242157455,
-0.03372916605046779,
0.43707180209773255
],
[
-0.29888598646914133,
-0.221194282031715,
-0.9822518449040495
],
[
0.2865164958394903,
-0.4431006805934105,
-0.3793896066927817
],
[
1.1125716869436855,
0.04948031086121801,
0.3511182936445477
],
[
-0.2061052854827887,
0.4289705343749634,
1.3006413718939291
],
[
-0.06810344875624685,
-0.25401409254174323,
-0.6156735192987173
],
[
0.13161743603017834,
0.7037322393528159,
-0.21833847972212087
],
[
0.04986144441842971,
-0.23326044734135243,
0.10428026265277486
],
[
-0.540691815843428,
-0.12498303344585457,
-1.2595687153564215
],
[
-0.20414586704591628,
0.0016848773209953735,
0.006705552195361685
]
] |
[] | null | null | null | null | null | null | 5.359219
| 1.208024
| null |
CO_8396024317432846838932672
|
8396024317432846838932672542845109219161511501068741319758230796073204973007688472530302696982834058514344485665810957830735190148735342757175078092331253
|
443358223723297870226806867102429803690012680267426693787080416882675160597176598171518346171699839267019674934408399102544451699647801275306655384292208
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.0508460842,
-17.3582465061,
-13.3329625788
],
[
14.418046221,
-16.4382473483,
-13.0399481641
],
[
14.360152813,
-18.6605264491,
-11.4235050407
],
[
13.0056815947,
-17.1657308234,
-13.426142702
],
[
14.6540536912,
-17.9047458208,
-14.5521961326
],
[
14.7634020077,
-18.971923024,
-14.3783292482
],
[
13.7165965174,
-17.748206698,
-15.7478183237
],
[
12.7889280423,
-18.1979661334,
-15.3263019675
],
[
13.4337148399,
-16.6922444692,
-15.893595316
],
[
14.3205112787,
-18.4270055343,
-17.0065265491
],
[
15.3518544796,
-17.7562215983,
-17.7250990546
],
[
15.7444250442,
-16.8204149841,
-17.3098989821
],
[
16.0776933262,
-18.4558529592,
-18.7335502278
],
[
16.8516215376,
-17.9044758882,
-19.2489776403
],
[
15.8546763669,
-19.7780523379,
-19.0401567342
],
[
16.6582191995,
-20.3529159723,
-19.9834762151
],
[
16.3841921459,
-21.2959157798,
-20.0577645332
],
[
14.0683038406,
-19.7674379538,
-17.36487412
],
[
13.3791671783,
-20.3667464022,
-16.7482936597
],
[
14.8189486018,
-20.3841270738,
-18.3678556103
],
[
14.6051619238,
-21.4415263872,
-18.7184280118
],
[
16.0361257873,
-17.2425865736,
-14.553354118
],
[
16.8975326156,
-17.9253877702,
-14.0372666282
],
[
16.3007965114,
-15.9791192835,
-14.9059981432
],
[
15.5765957792,
-15.2956026556,
-15.1120437146
],
[
17.6417527379,
-15.4913252549,
-14.9054084489
],
[
18.1680720121,
-16.25967367,
-14.3383926547
],
[
18.1456232508,
-15.4850358056,
-16.4149242812
],
[
17.9030100921,
-16.4885649673,
-16.8174067784
],
[
17.5770856293,
-14.7060297015,
-16.9488135924
],
[
19.6249157581,
-15.3779485782,
-16.5931521374
],
[
20.3350124614,
-16.5719713067,
-16.5744994697
],
[
19.8546194772,
-17.49833805,
-16.3600469693
],
[
21.7043079867,
-16.6725298693,
-16.7803742823
],
[
22.1636353936,
-17.6782941335,
-16.5974173984
],
[
22.382974983,
-15.4360918135,
-17.0559936821
],
[
23.7639205179,
-15.2848557148,
-17.2691255093
],
[
24.2652328407,
-15.9655827059,
-16.7770595359
],
[
20.3080269532,
-14.1972178774,
-16.7199972854
],
[
19.8463678964,
-13.2242746226,
-16.6015483331
],
[
21.6880567568,
-14.2507624567,
-17.0072295256
],
[
22.2231630296,
-13.3487494219,
-17.3375520643
],
[
17.5295037318,
-14.0050974138,
-14.3253109853
],
[
16.5863946825,
-13.274736393,
-14.7349281294
],
[
18.3708895919,
-13.785264651,
-13.2758135049
],
[
19.0975472565,
-14.5248586165,
-13.125710309
],
[
18.8036239042,
-12.4867856055,
-12.6495818223
],
[
17.9051056007,
-11.9053490207,
-12.6339201204
],
[
19.4374279263,
-12.6283390592,
-11.2937469612
],
[
19.0930211827,
-13.5172772176,
-10.7197983493
],
[
20.4672290255,
-12.9592363837,
-11.3956819419
],
[
19.2644384304,
-11.3228949955,
-10.4343873097
],
[
20.3054955779,
-10.7038043489,
-10.119494031
],
[
18.1050397463,
-11.0171957722,
-10.1856170088
],
[
19.923666274,
-11.8636371135,
-13.6450895718
],
[
21.0031880508,
-12.4382142978,
-13.9260948395
],
[
19.5688425511,
-10.7303998254,
-14.2946774048
],
[
18.2184354444,
-10.1881851022,
-14.0941715649
],
[
17.4473953415,
-10.8796847556,
-14.4370842808
],
[
18.1159696284,
-9.960212236,
-13.0077524346
],
[
20.3814483496,
-10.0157102479,
-15.2664504077
],
[
20.7972317504,
-10.6596002127,
-16.0280619569
],
[
19.3784645122,
-9.0543638625,
-15.9030330834
],
[
19.0026407278,
-9.4541449689,
-16.8633254759
],
[
19.8671290795,
-8.1165230947,
-16.2049141623
],
[
18.2331105103,
-8.9081336865,
-14.8845441
],
[
17.286961131,
-8.6356608102,
-15.3600754386
],
[
18.4661136771,
-8.0392888617,
-14.2412429532
],
[
21.6350018532,
-9.3909027035,
-14.6750719977
],
[
22.5461968774,
-9.1498647278,
-15.44615694
],
[
21.5482634731,
-9.0036534022,
-13.3799836872
],
[
20.7819380917,
-9.3909528786,
-12.7218361661
],
[
22.6801504202,
-8.4521333512,
-12.6930751702
],
[
23.2374105123,
-7.9831153886,
-13.477832494
],
[
22.2318367988,
-7.4207001178,
-11.6010808766
],
[
21.6104741788,
-8.0044687229,
-10.9207383723
],
[
23.1486524665,
-7.0949568135,
-11.0737878842
],
[
21.4327033777,
-6.1433067674,
-12.0921265541
],
[
21.7837321954,
-5.8046821203,
-13.0663102469
],
[
20.3531193953,
-6.3596395159,
-12.1353130674
],
[
21.5229119832,
-4.9188550691,
-11.1749080421
],
[
20.4678049806,
-4.3997935949,
-10.7732453129
],
[
22.734657111,
-4.3959402097,
-10.9687607453
],
[
23.5880696976,
-9.5972262229,
-12.2953274854
],
[
24.7680913758,
-9.6293609126,
-12.612235719
],
[
23.0600266808,
-10.6817306649,
-11.5625142602
],
[
22.157327977,
-10.6031114872,
-11.082160391
],
[
24.0979225852,
-11.5438153222,
-10.927526565
],
[
24.9002907822,
-11.0246439777,
-10.4250226255
],
[
23.2603848198,
-12.5358308338,
-9.9040978831
],
[
22.3732254812,
-12.7721763776,
-10.4466355047
],
[
22.8962013821,
-11.9188192845,
-8.6425207062
],
[
22.0392377272,
-11.4846151834,
-8.9125170374
],
[
24.0240223471,
-13.8016098429,
-9.5357315889
],
[
24.2270170493,
-14.4366504552,
-10.3672698257
],
[
25.0560626745,
-13.4978520036,
-9.1706906445
],
[
23.4128397374,
-14.3822770075,
-8.8288283312
],
[
24.7792436734,
-12.4793192879,
-11.978461222
],
[
25.9040612408,
-12.8949645032,
-11.7209828864
],
[
23.9653850193,
-12.9728779753,
-12.8771478568
],
[
23.1432760495,
-12.3787634996,
-13.1255785865
],
[
24.4141160589,
-13.9422648018,
-13.8213642751
],
[
25.5400036924,
-13.9163937229,
-13.9142573517
],
[
23.9960110857,
-13.7025427372,
-14.7859191337
],
[
23.9416635767,
-15.3387948507,
-13.586877233
],
[
24.3689520635,
-16.2351894888,
-14.2975801682
],
[
23.1887205661,
-15.5886802898,
-12.4311142454
],
[
22.8560332689,
-14.7888325123,
-11.8762289173
],
[
22.6441100173,
-16.9564408151,
-12.4047850045
],
[
22.9426519572,
-17.4241654835,
-13.3244529991
],
[
23.409872597,
-17.7090257604,
-11.3526139913
],
[
24.4598181941,
-17.6603639031,
-11.6640392995
],
[
23.0431358763,
-19.1294921024,
-11.2256264855
],
[
23.8420504498,
-19.6370710309,
-11.4914500183
],
[
23.1429563725,
-17.1536352768,
-9.9175379589
],
[
23.5293579552,
-16.1526846346,
-9.9318225061
],
[
22.088790873,
-17.0983678713,
-9.5972716072
],
[
23.7355853102,
-17.7546437581,
-9.1549983267
],
[
21.1226922871,
-16.927191976,
-12.319095002
],
[
20.4617230367,
-15.9633673987,
-12.712166138
],
[
20.5877617739,
-18.0549145067,
-11.8326932156
],
[
21.2725932541,
-18.7859884208,
-11.6337549513
],
[
19.2427772606,
-18.5838496166,
-11.777450933
],
[
18.6562277578,
-18.1091594522,
-12.5586634907
],
[
19.3705631386,
-20.102221377,
-11.8979333371
],
[
20.11918342,
-20.3970389643,
-11.1058778643
],
[
18.3779064865,
-20.5432158209,
-11.5950978043
],
[
19.9534052985,
-20.6322627831,
-13.2164922192
],
[
21.1807950897,
-21.2580876592,
-13.4646200059
],
[
21.9850553403,
-21.5691581951,
-12.8078536496
],
[
21.2048073777,
-21.7243067498,
-14.7813094718
],
[
21.9953894728,
-22.2521428005,
-15.0754722824
],
[
20.0687671201,
-21.2919586289,
-15.5027161169
],
[
19.2582579832,
-20.6507854229,
-14.5165749712
],
[
17.9673859029,
-20.2543337366,
-14.8552920573
],
[
17.3681691815,
-19.794787086,
-14.0784175258
],
[
17.5437306983,
-20.4350622708,
-16.160947789
],
[
16.5331286013,
-20.1777346535,
-16.5129039799
],
[
19.5875035996,
-21.572132064,
-16.7776382784
],
[
20.2260049957,
-22.1206340023,
-17.4797932883
],
[
18.3073483298,
-21.0992460258,
-17.1264683662
],
[
17.9382801348,
-21.2318515855,
-18.1232435535
],
[
18.5363295538,
-18.1742104868,
-10.4693615603
],
[
19.1825128595,
-17.8016267329,
-9.5021871504
],
[
14.9685390238,
-18.0991837039,
-9.6259586816
],
[
14.7035269968,
-18.9443969428,
-10.6037211221
],
[
14.0903350095,
-17.7633264938,
-8.8949669105
],
[
17.2001580306,
-18.3737088263,
-10.4407708214
],
[
16.7596626294,
-18.5770815466,
-11.3308736646
],
[
16.4169981295,
-17.6183297695,
-9.4473099229
],
[
16.9623026121,
-17.8105530205,
-8.5226394774
],
[
16.5809541468,
-16.1747540538,
-9.783384045
],
[
17.6913698305,
-16.0386967135,
-9.6979911009
],
[
16.2831181524,
-15.9701612964,
-10.8176658827
],
[
15.8847134406,
-15.2131463965,
-8.8480555087
],
[
14.6119800782,
-14.7124106557,
-9.1997414872
],
[
14.2260199367,
-14.8170602185,
-10.2264692157
],
[
13.8631474254,
-13.9999391491,
-8.2670251012
],
[
12.9218834968,
-13.4742907758,
-8.4675386446
],
[
14.279762632,
-13.8537102138,
-6.9636222861
],
[
13.3910891071,
-13.096473277,
-6.2617747675
],
[
13.7383235711,
-12.8633426027,
-5.37496314
],
[
16.2754320896,
-15.0702678963,
-7.4979239191
],
[
17.2691200606,
-15.4075503687,
-7.2219322666
],
[
15.52688761,
-14.3671546048,
-6.529676455
],
[
15.9416405268,
-14.204350601,
-5.5385420187
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_157187",
"chig_aimd_train_dir8_file874_ix90_173090"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886377108020675870449119
|
4886377108020675870449119890543909512027654383535665063896318295750128725398818850710429442811396183147581116916586390447579762995664628506695675034104780
| 2025-04-16T19:05:56
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,769.184205
|
[
[
0.6171121172493605,
-0.7937692135651929,
-0.8625626587157211
],
[
-0.38629095025286586,
0.017698266422278237,
-0.41029356963723973
],
[
-0.11108904124102,
0.01834219121888166,
-1.0491649016461357
],
[
-0.7813339339675508,
-0.553728320130724,
1.1086737484144074
],
[
1.1490279563324066,
1.958280410449524,
1.2434653273170018
],
[
-0.21756223956097398,
-0.36241032495431647,
0.1306546482121414
],
[
0.7263528876808633,
0.5939039125108593,
-0.4634506639301001
],
[
-0.08174217094878686,
-0.014166021709781583,
-0.025874999481908738
],
[
0.11600106921440681,
0.007656802385724311,
-0.19192601182801325
],
[
-0.6812459472432639,
-0.6658948587875667,
-0.31988626750904126
],
[
0.3735424757654991,
-0.7900830313208179,
-0.22270729495971905
],
[
-0.7093656357274315,
0.5327643336375034,
-0.3096372350198935
],
[
-1.7138557055826191,
-0.9913733763344161,
-0.206044647630172
],
[
0.9867983015118919,
1.0029289744080783,
-0.10715869395098684
],
[
2.6717913743011357,
1.6316781415728878,
0.05854174866668855
],
[
0.0014102110327426152,
0.19308214470716914,
0.31107642073647485
],
[
0.06067152398576652,
-0.5504181366550178,
0.20845335598283135
],
[
-0.5514134584061856,
-0.6845079475177368,
1.071793242633012
],
[
0.03322837042321393,
-0.7398877440129483,
0.0325299412204037
],
[
-1.0866458348235746,
0.3525471934572118,
-1.2277207377291448
],
[
0.1497244392396514,
-0.3219296711677393,
0.47819005131252384
],
[
-1.6144949132173085,
0.03563108954980932,
2.4024560169827778
],
[
-0.5785330876368786,
-0.4727386582933323,
-0.7851544071230948
],
[
-0.5044620349840035,
0.23947223805274753,
-1.4526279072594792
],
[
0.41987205370969793,
0.006652732173949787,
0.2266306244332965
],
[
1.8524966071522204,
1.6208308667619944,
0.3980070138699138
],
[
-0.17735446971686494,
-0.47745056284934145,
0.12046687127407303
],
[
-1.1089854194665147,
-0.0837251816573424,
-0.6755996281814254
],
[
0.6387790092183925,
-0.3776311606685308,
0.11812356004544605
],
[
0.04824582279600496,
0.4797914713125825,
-0.2416996314980493
],
[
0.6841296548292259,
-0.9534111363243941,
0.4781335713596917
],
[
-1.2704615529120744,
1.3756281448304348,
-0.9993921119233733
],
[
0.03528028852459898,
-0.4123981989144926,
0.595196260146176
],
[
0.7196054489989943,
-0.3139301332116223,
-0.6937768857473361
],
[
0.003736743720746978,
0.03716800223815859,
0.3332267229782296
],
[
0.0779522942756887,
0.21183336115393747,
0.34647458354305416
],
[
0.25676746030978725,
0.5836123350196624,
-0.8661646026723806
],
[
-0.44051879898009205,
-0.23171361610279723,
0.16160262285235524
],
[
-0.8039594993930528,
-1.364696944662765,
0.9091514523231881
],
[
-0.23319128688263285,
0.39676160315435055,
-0.11584739019069558
],
[
1.200111967507832,
-0.15158409801421988,
-0.2852420750652865
],
[
-0.13819310555890713,
0.6088719871025705,
-0.07049547925041187
],
[
-1.6674857785952233,
0.28385898834213297,
-1.2935955739699958
],
[
0.10424339666698904,
-0.7619559358973744,
0.3012955356536288
],
[
-0.21526282574028147,
1.0300095825112126,
-0.10602812072672363
],
[
0.7192933262378789,
-0.8307529130858086,
0.7636282442791652
],
[
0.16336768940682586,
0.12311231052172857,
0.034380854255503954
],
[
-0.31559167949024036,
-0.4597690504774385,
-0.03930439536631769
],
[
-0.7563669539470278,
-0.784472032638039,
1.2276620944711236
],
[
0.5667353490446786,
0.06210491095598608,
-0.596377634307008
],
[
0.05409989534786236,
-0.11726046658238658,
0.2375791609750025
],
[
-0.14045965618869796,
0.35250969072499305,
0.19879400239224737
],
[
-0.09541604480979314,
0.618507367462067,
-0.41173779490251283
],
[
0.5889179539227828,
0.021559924010570074,
0.3775592763500703
],
[
0.7327783830124008,
0.9496773287121991,
-0.6359806038853395
],
[
0.2919258472672743,
-0.14188456953330955,
-0.47766425386379086
],
[
-0.4072187537660899,
-0.4752877284173825,
0.6039922672078104
],
[
0.595881630604833,
0.8646350833176142,
-0.2648957162852153
],
[
-0.6857729803637621,
-0.7499597092920969,
-0.03295819401365519
],
[
0.08600453796539631,
-0.1574375474253373,
-0.17217513613514493
],
[
-0.1634537290882963,
-1.396367792493855,
0.5082322840843623
],
[
0.32943602180013487,
-0.1990171330365086,
-0.37487391799911696
],
[
0.042373360789472285,
0.9861443547618156,
-0.07865411673833617
],
[
-0.3709737182036602,
-0.6273831038847528,
-0.2200221923957944
],
[
-0.22489201550945742,
-0.07805460092372452,
0.4517453379259774
],
[
-0.5427869728372057,
-0.3491799150513493,
-0.7154694543802206
],
[
0.0009639252539727755,
0.16555020039201904,
-0.12597786811321243
],
[
0.27270072276378277,
0.5394050710324937,
0.19350754302602668
],
[
0.36648184763618263,
-0.037403769850089516,
-0.2459769566135564
],
[
1.0198690717506684,
0.8568628339055429,
-0.12342839798178762
],
[
0.8231003094169478,
0.8111795372639772,
0.15455723854148964
],
[
-1.6637995664183234,
-0.8495050329505929,
0.35400484209921074
],
[
0.31698166157861246,
1.2917675865276212,
0.5058433067077092
],
[
0.07952644846695092,
-0.6368928846497766,
0.06174261584131906
],
[
-0.3553595963272357,
-0.23860501390128955,
1.2538462561153483
],
[
-0.1301342549446728,
0.48314087455896565,
-0.350271888924537
],
[
0.2929595506784293,
-0.09845255249169786,
-0.2849917194293079
],
[
-0.7950230598104238,
0.017570835501526126,
0.5884563481336813
],
[
0.367483057931286,
0.7256292743402875,
-0.6035547053994
],
[
0.05709343353009601,
0.25820793584606616,
0.19517814525391367
],
[
0.715659599382343,
-2.8764994966107804,
-2.2260486395564913
],
[
-0.027880225566014577,
-0.8026341606733202,
2.3431407846683467
],
[
-0.6700555069220785,
2.9019850467359083,
-0.39840364159032776
],
[
-0.038502138398992886,
-1.2527673818033926,
-0.6932538829079478
],
[
1.0270885272979318,
0.5959949823544562,
0.445561632086098
],
[
-0.24353244896144338,
0.6276483196586393,
0.23733704766785071
],
[
-0.1922824183987446,
-0.20563860204905499,
0.02453952996315925
],
[
0.08259432543466455,
-0.05704513059876416,
-0.16172792040044306
],
[
0.06886586009101618,
0.25950897207694046,
0.21373024238344868
],
[
0.7108908393563745,
1.3991271630936557,
0.15001785689401353
],
[
-0.4803750820720629,
-0.17694529754749372,
-0.3986814426302505
],
[
-0.4052124746013449,
-0.6753940597657043,
0.5046274774898931
],
[
-0.7349212306813249,
-0.0009212686852409775,
-0.138155885825103
],
[
-0.5935142128093271,
-1.921568032937819,
0.3153925574518684
],
[
0.47203022890615814,
-0.22884268154143497,
-0.716138574199144
],
[
0.917647671544992,
1.0180954853112336,
0.5300048677978514
],
[
-0.21299663430078616,
0.7642757228827833,
-0.4754003100847811
],
[
-2.320118123486591,
1.290153747250981,
-1.181106528687131
],
[
2.2778670044065565,
-1.3931885148328962,
0.939516716900799
],
[
-0.5781311618596057,
-1.3521314558618576,
-0.7935702575162759
],
[
0.6637846947143965,
0.7427581125774813,
0.3796648797949428
],
[
0.9093133491854786,
0.4979658607984063,
0.3152459152925831
],
[
-0.5742542495683086,
-0.035773301695449865,
-0.20609619687985656
],
[
0.20404278487337876,
0.5202027959298468,
0.07451711801941815
],
[
-0.6021851236871304,
-0.6270173638086151,
1.2698834851119272
],
[
0.013951410950484605,
0.8183429618462779,
0.3544176850845566
],
[
0.37590771120784594,
-1.8037225705364033,
-1.4582163232129965
],
[
0.03205284126809987,
0.8269247091754951,
0.5497503311460394
],
[
0.4264369774620857,
-0.6800504993535801,
-1.254074529711568
],
[
-0.37001857950623473,
0.8914316072717925,
0.16429726572822007
],
[
-1.0054430887856418,
-0.2215423401492141,
1.0074612239512775
],
[
0.010797937846892734,
-0.2091778292032055,
0.4715440675623081
],
[
-0.16076121142168,
-0.3798102675093324,
0.035746887603036015
],
[
-0.05455323159675111,
0.31408971166382355,
-0.3472293892954296
],
[
0.2644496808511969,
2.881652334465928,
-0.8344893166642302
],
[
0.19010189928700838,
-1.2820436603180014,
0.14819100416643602
],
[
0.16102861771214144,
-0.28254996284832196,
0.40729075509351037
],
[
-0.05688843383234284,
-0.5736749028330183,
-0.03303403486764371
],
[
2.2676647700590933,
-1.9442755236832243,
2.346941619366597
],
[
-1.1700891799924467,
1.2800807805928267,
-1.781959818296685
],
[
-0.03540041046706495,
-0.0026721308962068388,
-0.28528433434778233
],
[
-0.35749804663617823,
0.5355543279311362,
-0.22150936267049112
],
[
-0.21780140043274215,
-1.2374763189441267,
-0.38520372476653947
],
[
0.19808460700086936,
0.22311940323764232,
0.5303223103849345
],
[
-1.2657227689489503,
-0.6257593406156295,
0.295082093211102
],
[
-0.009494134218059804,
0.07204085740095333,
-0.30798245893411824
],
[
0.48372014510237515,
0.01324393124068267,
0.4820286173186355
],
[
1.3465991851611243,
0.7883873728486797,
1.1701888335303452
],
[
0.33877725524012375,
0.66587495365869,
-0.23825147813178377
],
[
0.0033306790916597558,
-0.22115134246456855,
-0.052894158833122644
],
[
0.9222709241264725,
-0.8072371815892916,
-0.7871375756576894
],
[
-0.7937539262085245,
0.08538547076992616,
-0.21772099078704013
],
[
-0.8517611180813188,
0.020088947231696446,
-0.7522956843310517
],
[
-0.467336058010421,
0.7273635240000855,
0.7159270628167151
],
[
0.19406686218120314,
-0.420182630864087,
-0.6595271413919748
],
[
0.04589052223069563,
0.2112186260111224,
0.17782439402667413
],
[
0.37260508977631585,
0.10145191663167934,
0.8462811694336332
],
[
-0.7116717408279474,
0.05719018361310565,
0.12909733786882824
],
[
-0.6079382610448076,
-0.3992949559818331,
0.004826654970873971
],
[
0.19241706850020898,
0.048380007582768315,
0.3912735101388279
],
[
0.19833600211179406,
0.1886395675654747,
-0.40163854476659755
],
[
0.21861561136194743,
-0.06799190928493297,
-0.25800922197848464
],
[
-0.13476941250753888,
0.20089609284718415,
-1.7385936745783608
],
[
-0.13994551337659916,
0.29923372349228533,
0.6617021719671499
],
[
-0.9833833405942988,
1.4091621208878113,
1.5756433751794856
],
[
0.28412291429632186,
-0.6029782947726616,
0.0981077434136901
],
[
1.9732248410679187,
-0.021886520507911737,
-2.4371552390124895
],
[
0.8590463190583558,
-1.9426920441499715,
2.336356286799851
],
[
-0.7719022308324467,
1.3526001855918204,
-0.41438165316864034
],
[
-0.5371772775798174,
0.18500794687121705,
0.2915069987290328
],
[
-0.0024353673475474217,
-0.06598056063897166,
0.45308201835140494
],
[
-0.03584035327175251,
-0.45016559179488713,
-0.91409150802418
],
[
-0.16988832934959755,
-0.005770098214586206,
-0.19700797762826083
],
[
-0.013941481515724314,
-0.04156073356293359,
0.8562562186403173
],
[
-1.2778490768639788,
0.4539986828701306,
0.18115208802928703
],
[
0.45032235658977354,
0.2994247800758396,
0.22534901713204367
],
[
0.07388615944825536,
-0.2610327906463348,
-0.1871745283110316
],
[
0.20629364269684936,
0.3221023437388955,
0.4528577312232377
],
[
-0.05093009269151726,
-0.24892091837159225,
-0.5277236339041619
],
[
0.005371451409329225,
1.0433632953676717,
1.3809415026517406
],
[
-0.12326761134404683,
-0.2552204358703913,
0.42615972337102204
],
[
-0.019342065434931225,
-0.41555351695005693,
-0.4506059427703651
],
[
0.2715719073950567,
-1.185596905349516,
-0.2992798223013492
],
[
0.04922577555634608,
0.2162685585677421,
0.017700875994197975
],
[
0.7240141180325637,
0.08425581729051057,
-2.2245770396368774
],
[
-0.33384932765388287,
0.1392209177049879,
0.3342899725123299
]
] |
[] | null | null | null | null | null | null | 3.798769
| 1.092952
| null |
CO_1036936466283867929542464
|
10369364662838679295424640984683401135304784230795008093995022108452693806793002472783746487150348689840124249333037321252790951547830411430875262005413923
|
752050079093296536107846163231154931875116167787462395275890118897124666096963188294211385571169725651254864700255484918162525229264578465562961615629479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.2722722785,
-17.4113238894,
-12.8674889153
],
[
15.8828768152,
-20.970212177,
-10.6601739907
],
[
13.6250255751,
-17.6012700048,
-11.9030811744
],
[
13.6820236117,
-18.1067914506,
-13.5187148009
],
[
13.9413914052,
-16.2406115443,
-13.3793419548
],
[
13.5544342038,
-15.9100004834,
-14.3563595604
],
[
13.6613650703,
-15.0772132818,
-12.3450991809
],
[
12.5734294209,
-14.9739883739,
-12.3012083105
],
[
13.9926111034,
-15.4069630138,
-11.3478939442
],
[
14.3134549579,
-13.727264933,
-12.7220512068
],
[
15.476913192,
-13.2286546109,
-12.1191006745
],
[
16.0362491308,
-13.8436712561,
-11.3753305203
],
[
16.0868292867,
-12.0453264725,
-12.5638471331
],
[
16.926400411,
-11.7499460954,
-11.9901353057
],
[
15.480625474,
-11.4124349851,
-13.6589880643
],
[
15.992447836,
-10.3289216959,
-14.3509967497
],
[
16.6010282887,
-9.7781009926,
-13.8176263556
],
[
13.7465961196,
-13.0002484084,
-13.7990860648
],
[
12.7580322982,
-13.1872868171,
-14.2107306531
],
[
14.350555863,
-11.8721315053,
-14.2535893857
],
[
13.9584470662,
-11.2880090994,
-15.1014199872
],
[
15.5252626113,
-16.3714462172,
-13.5279545338
],
[
16.2160186389,
-16.8627983962,
-12.6075631321
],
[
16.0306974024,
-15.7531034283,
-14.5623218672
],
[
15.3897101108,
-15.2450994835,
-15.1797184696
],
[
17.4216304241,
-15.6099909116,
-14.8194328392
],
[
17.9913571269,
-15.9951224917,
-13.9744188776
],
[
17.8465451606,
-16.259929383,
-16.1234323691
],
[
17.812755076,
-17.3392604721,
-15.9776961008
],
[
17.0162449756,
-16.1262661163,
-16.8272452843
],
[
19.1233493752,
-15.7300387728,
-16.6958505938
],
[
19.2200864552,
-14.6724747105,
-17.5683468738
],
[
18.345741206,
-14.1329210485,
-17.9656695217
],
[
20.4217021592,
-14.2107354896,
-18.0622579585
],
[
20.4580275093,
-13.4349959285,
-18.8292934181
],
[
21.5961333377,
-14.8984151713,
-17.7633208496
],
[
22.737704586,
-14.4862911487,
-18.3787765704
],
[
23.5437584698,
-14.6370981177,
-17.8592105175
],
[
20.3323537731,
-16.3454466499,
-16.3668508742
],
[
20.3387270246,
-17.2393273036,
-15.7225320158
],
[
21.5366439534,
-15.9847136391,
-16.895153029
],
[
22.3996359883,
-16.631359791,
-16.6780271836
],
[
17.768865366,
-14.084138236,
-14.8238994561
],
[
17.1240845011,
-13.2821476464,
-15.5214609504
],
[
18.7475209144,
-13.7519347133,
-14.0067046799
],
[
19.3141604286,
-14.4587240268,
-13.6118768242
],
[
19.1380826776,
-12.3787024723,
-13.7561924913
],
[
18.3487729631,
-11.6578599383,
-13.9581745718
],
[
19.580874508,
-12.238640196,
-12.3263127264
],
[
18.8004211157,
-12.6576329263,
-11.6384481098
],
[
20.5079236595,
-12.7896786678,
-12.1768168797
],
[
19.6730381526,
-10.7994590286,
-11.8748901161
],
[
18.850793861,
-10.0185569135,
-12.3993533785
],
[
20.5061121264,
-10.5581961233,
-10.9615598803
],
[
20.3731169518,
-12.0244869705,
-14.5448924772
],
[
21.4462934042,
-12.5568339018,
-14.249341666
],
[
20.2742861789,
-11.0019150396,
-15.442127262
],
[
19.0117796521,
-10.6014496897,
-16.0767193904
],
[
18.6284064953,
-11.4339519679,
-16.6324074362
],
[
18.2784205869,
-10.2032848725,
-15.3661017336
],
[
21.4399901596,
-10.3937826377,
-16.0887136067
],
[
22.2086064208,
-11.1598490627,
-16.0777538043
],
[
20.9392833789,
-9.9694602114,
-17.4470754279
],
[
21.0050616377,
-10.7823855881,
-18.1543403455
],
[
21.550338562,
-9.1656945283,
-17.8937079457
],
[
19.4976671722,
-9.5559510604,
-17.0907011302
],
[
18.8272876324,
-9.5687510788,
-17.9535050944
],
[
19.4474677375,
-8.5712330992,
-16.6532080097
],
[
22.0688520268,
-9.2878292153,
-15.302512155
],
[
23.1297378122,
-8.8932933706,
-15.7547559291
],
[
21.5060148423,
-8.8693255775,
-14.1688034355
],
[
20.666851498,
-9.2358466911,
-13.8164353164
],
[
22.2538136037,
-8.0716838995,
-13.2211327262
],
[
22.674791134,
-7.1818055606,
-13.7326828619
],
[
21.344621848,
-7.5538328715,
-12.1010779056
],
[
20.8334064174,
-8.4035014248,
-11.6000102234
],
[
21.9538828916,
-7.1349646482,
-11.2807819326
],
[
20.3846385663,
-6.446755184,
-12.5163846194
],
[
20.9316541566,
-5.7146552103,
-13.0778020367
],
[
19.6125824502,
-6.8747399588,
-13.1852645393
],
[
19.5983417731,
-5.6931311515,
-11.2608772959
],
[
19.4378561022,
-6.4724700646,
-10.3325560317
],
[
19.1406279636,
-4.6016124073,
-11.5227454815
],
[
23.443084164,
-8.8780878531,
-12.685533112
],
[
24.5842916909,
-8.5150013574,
-12.8542468778
],
[
23.1391257833,
-10.15114214,
-12.1616199462
],
[
22.1669176852,
-10.2217361648,
-11.8551237466
],
[
24.0953654113,
-10.8409079878,
-11.2976975679
],
[
25.0158290706,
-10.2580655207,
-11.3122899506
],
[
23.5713759812,
-11.1089399506,
-9.8419511691
],
[
24.459826747,
-11.3785584734,
-9.2309975208
],
[
22.7244121519,
-12.2283096736,
-9.8973271083
],
[
21.8839602679,
-11.8515129849,
-10.218558523
],
[
22.909652416,
-9.8399529086,
-9.1920221565
],
[
22.0228407904,
-10.0743557977,
-8.5540211933
],
[
23.6234712391,
-9.4609685995,
-8.5069216309
],
[
22.594014447,
-9.1378223456,
-9.9297720902
],
[
24.5279881597,
-12.2389812551,
-11.7801975995
],
[
25.4952000228,
-12.7568925943,
-11.3016239131
],
[
23.710281409,
-12.8331894964,
-12.7030617126
],
[
22.8124139837,
-12.478645814,
-13.0578738095
],
[
23.9144748691,
-14.2104094522,
-13.1815724389
],
[
24.9719535984,
-14.4649876928,
-12.937710771
],
[
23.7366445835,
-14.342203138,
-14.2581367338
],
[
23.0329401354,
-15.2697082921,
-12.5583600073
],
[
22.8780241733,
-16.3811386518,
-13.0866113567
],
[
22.4934799225,
-14.9560464879,
-11.3099120961
],
[
22.6152556337,
-14.029579234,
-10.9500575954
],
[
21.7680579657,
-16.0233994766,
-10.6278218611
],
[
22.3711208217,
-16.9716950009,
-10.7522319732
],
[
21.5723317334,
-15.7583746576,
-9.1467505698
],
[
21.2375785328,
-14.7034888994,
-9.1014387722
],
[
22.7522709525,
-15.9943857858,
-8.3802780684
],
[
23.4377187584,
-15.3421072049,
-8.5692707657
],
[
20.5412412549,
-16.7251069779,
-8.4339310634
],
[
20.9826519758,
-17.686939496,
-8.4124573155
],
[
20.4054605017,
-16.2982563309,
-7.4450133886
],
[
19.5788957263,
-16.6445469167,
-8.9283813062
],
[
20.4465020134,
-16.3399014902,
-11.4461741431
],
[
19.8974512451,
-15.5939711694,
-12.1924479347
],
[
20.0609995775,
-17.6365497047,
-11.1819879995
],
[
20.7181839531,
-18.2285999724,
-10.6590947561
],
[
19.2293938102,
-18.4182264311,
-12.0711282747
],
[
18.5730618154,
-17.7907436766,
-12.6965026088
],
[
20.1332905897,
-19.2791605281,
-13.0254653358
],
[
20.9931951826,
-18.6747845576,
-13.3209627247
],
[
20.4793081267,
-20.1403200715,
-12.4572594243
],
[
19.3260044062,
-19.8753224096,
-14.1783299078
],
[
17.9723387986,
-19.7956022432,
-14.2753255807
],
[
17.26189808,
-19.2863322007,
-13.6323482319
],
[
17.5976436373,
-20.2865213952,
-15.4991295277
],
[
16.7452033704,
-20.0872685615,
-15.9649227832
],
[
18.7428237176,
-20.6751026739,
-16.1966044604
],
[
19.8607281263,
-20.5065552027,
-15.3746334351
],
[
21.1409292653,
-20.813821303,
-15.858219604
],
[
22.0208856285,
-20.7291936925,
-15.2343761957
],
[
21.2789944903,
-21.2880073549,
-17.168904564
],
[
22.2908708058,
-21.5240789942,
-17.5459797209
],
[
18.8772004195,
-21.0883949968,
-17.5269937678
],
[
18.0259174768,
-21.1807127255,
-18.2146070419
],
[
20.1347992892,
-21.4404049159,
-17.9663542547
],
[
20.2133389886,
-21.7958704565,
-18.9819895262
],
[
18.3841371155,
-19.3335311416,
-11.0824414578
],
[
18.9223380817,
-20.2712448971,
-10.522347797
],
[
15.2657341206,
-20.0382063685,
-9.2040880448
],
[
15.0465638156,
-20.9559669701,
-10.1469665709
],
[
14.5430274843,
-19.9587813458,
-8.1958000559
],
[
17.0232023462,
-19.001853683,
-10.9695473329
],
[
16.7139917465,
-18.3438371646,
-11.6420238665
],
[
16.4665114748,
-18.9974924806,
-9.5599814259
],
[
17.3272009747,
-19.3202934883,
-8.9762185402
],
[
15.9639321403,
-17.5801850087,
-9.120573596
],
[
15.3875452712,
-17.2285598445,
-9.9825654394
],
[
15.2133909953,
-17.7217034866,
-8.3631454722
],
[
16.9609376017,
-16.474190758,
-8.858811687
],
[
17.0342991293,
-15.7455230786,
-7.6656234932
],
[
16.5054335611,
-16.0414790877,
-6.7588353924
],
[
17.7702826088,
-14.5487018638,
-7.5948622271
],
[
17.833273446,
-14.0060788026,
-6.6348698544
],
[
18.4119885298,
-14.0495369544,
-8.7419491126
],
[
19.1621625113,
-12.9037774466,
-8.8818732478
],
[
19.1493502843,
-12.3463647605,
-8.0755130903
],
[
17.4968659967,
-15.8666328183,
-9.9867382155
],
[
17.3712290719,
-16.347856413,
-10.9535797659
],
[
18.24848214,
-14.7346371931,
-9.9018403979
],
[
18.7671503271,
-14.3888529265,
-10.7992830257
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_91723",
"chig_aimd_train_dir46_file4675_ix151_927951"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886225841644545523351809
|
4886225841644545523351809726211926697660428012861276229900996822076516169144354539065392499994208989389158310831917158921300360526698871423064927390687356
| 2025-04-16T17:18:25
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,762.996725
|
[
[
0.26436174725725914,
0.9697543437511239,
-1.1731329857680832
],
[
-0.3090666530720415,
-0.32700220005931363,
0.8017430340403784
],
[
0.28887405767097823,
0.13339172724451118,
0.23963671455443322
],
[
1.887408497048267,
3.8793751965673007,
-0.3463510220813947
],
[
0.03869525216333061,
-0.7186051230739366,
0.9993143390609771
],
[
-0.1851435602557467,
0.8159517232034462,
-1.5508616149002146
],
[
1.3663949052181608,
-0.3969636014362252,
0.7378720116126984
],
[
-0.10007449804023469,
0.13903852794788238,
0.15861092960209405
],
[
-0.5017054780415174,
0.6948295745425204,
-0.13726046523544658
],
[
0.3875723398630306,
-0.47338677364338344,
0.44944635404518407
],
[
0.8847722953847019,
-0.11719445448103005,
1.1896376138578482
],
[
0.13147393134370164,
0.2563381571570352,
-0.059852333372918745
],
[
1.3759153283562588,
0.6252505883791022,
0.8193416088288177
],
[
-0.08570842094154055,
-0.8159052597618096,
-0.751117044914515
],
[
-0.7997359330917755,
-0.061084271731261325,
-1.4145770343228985
],
[
0.35988005245573185,
0.10144187290909774,
0.29188464106541756
],
[
-0.13527356601982815,
-0.06964726497323051,
-0.2337692349526816
],
[
-2.348180455811297,
1.5452272443579793,
0.057479799836840186
],
[
0.28523298102007716,
0.45483450780325513,
0.8165577398181791
],
[
0.7353730322080417,
-0.9838124886421505,
-1.1702695288956002
],
[
0.1029574382651109,
-0.3258389024222175,
0.1099199856746411
],
[
-0.7200407332143944,
0.4727107829494889,
-0.6341495442774826
],
[
-0.03951380875088401,
-0.5645214551679836,
0.37262358263425804
],
[
-0.48756674935191835,
-0.7884962211139157,
0.8905000173078323
],
[
0.18226557250312692,
0.09542847224979045,
-0.11336032665197908
],
[
1.5382053815691932,
-0.5774908208025417,
-0.7778371266430738
],
[
-0.13139914084921367,
-0.2823222824603175,
0.19043795990440932
],
[
-0.20090409299467535,
-2.346766070551938,
-0.4789131884538443
],
[
-1.4131517400188827,
0.5289259880436187,
0.3708070266951522
],
[
1.0005296213299342,
0.9226371839400833,
-0.43156555364545435
],
[
-2.4023990526672745,
0.6124691853935073,
-0.36442722744416534
],
[
1.4489199232526213,
-1.2704523037619646,
-1.4573665823770592
],
[
-0.19290061482986198,
-0.3685474421801836,
-0.07530062906291078
],
[
-0.835280308117741,
1.6705499003916655,
1.6831353024848654
],
[
-0.015907188503906964,
-0.3287073689108674,
-0.14994794267990114
],
[
1.5004140127365726,
0.15815898113389254,
-0.005723743618493696
],
[
-1.3260972779351223,
-1.0986670550869155,
-0.6905363117182188
],
[
0.7334318889380234,
-0.17889223412159677,
-0.30764381323504497
],
[
-0.25520311038090965,
-0.0633365608736368,
-0.7004159197095613
],
[
-0.17874234564395874,
-0.3339156118690996,
0.3479739662877986
],
[
1.3558523271811367,
2.020946292291818,
2.121627743018465
],
[
-0.33320743554781546,
0.25733528030195774,
0.072739338305397
],
[
0.5244768393521994,
-0.7799987719374635,
0.40642500035689777
],
[
-0.2516404106851745,
0.9059733774054916,
0.29213621577149
],
[
-0.23776177658661204,
0.9072444076409968,
0.46296041271493066
],
[
-0.3161289819129845,
0.2247869006463839,
-0.6656752112007167
],
[
-0.0899071241994074,
-0.21719126673530376,
-0.8897091156518957
],
[
0.5427876504007176,
-0.6626899425586957,
-0.3385056393482443
],
[
0.3635018743298821,
2.072552889972426,
-1.1226483733983095
],
[
0.2555127950018371,
0.16144779822929242,
0.04888109981412984
],
[
0.21012995015792088,
-0.4482903871554829,
0.19963257023308312
],
[
-3.620347686427843,
0.05099763679390695,
-0.3064443516659225
],
[
0.032223592715402774,
-5.285929155085171,
2.6224626444657666
],
[
-0.037576257383820776,
-0.17191313674708653,
-0.9588863556331887
],
[
0.4109922355791084,
-0.7189294719107927,
1.4292415332498447
],
[
0.2065181475161048,
0.2463878730327717,
-0.022045775144619344
],
[
0.9635683222222938,
1.1406393935171308,
-0.40881265526019006
],
[
1.2357592315054944,
-0.711616700357436,
0.3247511844098041
],
[
-0.13928608081110044,
-0.04562115127816321,
-0.24926637235944876
],
[
-0.5867314918443389,
-0.22366234385957068,
0.2192741051346283
],
[
-1.2698900865941767,
-0.09183080864415262,
-0.02242176030759523
],
[
-0.05648913939609848,
0.4886331771759063,
0.39294567702141125
],
[
1.4065644267380741,
-0.39234761973709054,
0.2711537990065151
],
[
-0.19026834589304226,
0.019694567171768085,
-0.9374285994925857
],
[
-0.2794798817583404,
-0.3252408995606688,
-0.10834601652080386
],
[
-0.9191809052539508,
0.5845660097445198,
0.4312353189858013
],
[
0.0033877740218160824,
0.504581003163702,
-0.3716789556952538
],
[
0.2908238079023962,
-0.25155797107007505,
0.7342548401644197
],
[
1.1608977425113833,
-0.7451759966095081,
-0.571850752196073
],
[
-1.0652631086376565,
0.18751305428000634,
0.49829270219822214
],
[
-2.1005565164529223,
-0.08570543041021647,
1.3859128977060169
],
[
2.758651400147198,
-0.8472653998238573,
-0.03197747117108957
],
[
0.34346498792192753,
1.9214664092955724,
0.19793576344045466
],
[
-0.6476548490443451,
-0.8094515870400438,
-0.04012788809929591
],
[
-1.634102292387116,
-2.9523428295565615,
0.01999481488402235
],
[
0.18460718302012738,
0.4291675203195324,
-0.18445849456461302
],
[
0.446390020147422,
2.887682037466603,
0.6854347836525584
],
[
0.011059578044655627,
-1.5851096857553355,
0.48343203094714915
],
[
-0.11297604473740434,
0.5667971542657557,
-0.2523888408098045
],
[
-0.06162978110803042,
0.5113858633123597,
-0.14824157924850093
],
[
-0.7576771087133588,
-0.2461486359691227,
-0.4780595591108441
],
[
0.2810477011389361,
0.24485708562741654,
0.2192945300009782
],
[
1.5077087785157972,
0.4936247222615335,
-0.5098969106918783
],
[
0.03397578012086802,
0.32120755173225624,
0.0544778370094934
],
[
-0.12499365404981988,
0.6118489725986855,
0.04585208614793621
],
[
0.5112507261270854,
-1.405286160995025,
-0.8662459783222866
],
[
-0.20717574059190827,
0.7330571228451414,
-0.18496989446900058
],
[
-0.723659281558806,
-0.5287249339968391,
1.4828469378485951
],
[
-0.3201147887288739,
0.04914809793380092,
0.3660836715879039
],
[
0.20204091667430835,
1.9182506629350635,
0.11736751889614502
],
[
-0.012230505754392969,
-0.34029501927612765,
-0.47925081100480293
],
[
0.5192231125622273,
-0.5177191066029974,
-1.0139138218232953
],
[
-0.03819501709062886,
-0.9414391605063415,
0.5292851075895366
],
[
0.4164091327242369,
-0.3204073873205167,
-0.6117040501989969
],
[
-0.0035597690294603005,
0.0426105706048625,
-0.1484745114340081
],
[
-0.16503179627686881,
-0.33920174741982667,
0.02467698555852274
],
[
-0.27508288913051393,
0.3818550208527772,
0.5304472977232216
],
[
-0.15884544276912926,
0.8809363579984804,
-2.362110726235979
],
[
-0.395075871395834,
-2.566650137952273,
1.3076059438305796
],
[
-0.3145202202809765,
0.14501628169149774,
1.1185717757929496
],
[
0.7252581953902119,
1.1936410944689604,
-0.9711190491830181
],
[
-0.21763537560319166,
-0.46300126516876905,
-0.20262865267991004
],
[
0.62476711824133,
0.24173632333096456,
-0.09915385793801086
],
[
0.18202145643796372,
0.49854037207040014,
0.6090190238269532
],
[
2.1644439119715733,
0.5425819078321261,
-1.0698507714473557
],
[
-1.8850632891860342,
-0.2797698707780634,
0.3938588040599537
],
[
-2.107444499222469,
-0.43829433892220365,
1.1518928390815169
],
[
0.80262611970875,
-0.06596891960803043,
-0.4575973995564076
],
[
0.7237037449635698,
0.9350432602782441,
0.5692118953826967
],
[
-0.6220208199913752,
-0.18862990208115885,
0.11588539905469443
],
[
-0.3031966210422808,
-0.8132782426224926,
1.7867780812761087
],
[
0.20225411244153205,
0.7626943495108088,
-0.8357057363691232
],
[
0.4036552622190215,
-0.37206459001571385,
-0.7245406801212441
],
[
0.12562329831103772,
-0.2268465794350631,
0.44385223730629464
],
[
-0.15396177722339566,
-0.6110976036443648,
-0.509709331723458
],
[
-0.37552190545565384,
0.03069392914029039,
0.23318121594866525
],
[
-0.14885867361848432,
0.173585145803631,
-0.3806890020770786
],
[
0.27816962903101966,
0.1178075651040995,
-0.5068525933421847
],
[
1.275827847763752,
0.4690681280381984,
0.5856395996053094
],
[
-1.1586874078839804,
0.11662043301398463,
-1.2091213553741151
],
[
-1.4914753336568738,
-0.37505038111634637,
0.06623003190490445
],
[
0.6862533347978345,
0.17995162508115883,
0.25259403915067563
],
[
1.147052646446096,
-0.4220395167984196,
-1.3838533359262974
],
[
0.7825195122875237,
0.20255147846800634,
0.35003581382394394
],
[
-0.9461610734101304,
0.2448726369345295,
-0.39355519846266407
],
[
0.09993394578914161,
0.6221606538618772,
-0.5316139151494126
],
[
-0.3976221822853414,
-0.07852258234057158,
0.10838028381922434
],
[
0.02264780529129965,
-0.8151346523575698,
2.7707530518253494
],
[
-0.4804575053603307,
0.1477419292205987,
-0.8986779231782007
],
[
0.03228049988699554,
0.016860653701091972,
-0.60069488396809
],
[
0.20761066289587432,
1.2747194545402372,
1.2177267657246191
],
[
-0.7393867306946061,
-1.2758268164522217,
-1.0771500325475514
],
[
1.9949486810256225,
-1.3581970370750054,
0.41829518382211045
],
[
-0.5821192299416738,
2.140467831851989,
-0.6821173429001994
],
[
0.22174717385751253,
-0.569015434617878,
0.743246396409441
],
[
-0.11915049326375823,
0.5829266325820958,
-0.20288471726467652
],
[
-1.22020128209324,
-0.7632568115810712,
-1.808465942339211
],
[
0.10129461849362688,
-0.6685703394053932,
-0.007311035466928483
],
[
-0.14914985993919247,
-0.060310850669706546,
0.11523464147906029
],
[
-0.3826912104184744,
0.1908728958140684,
0.2793267387989338
],
[
0.6406630112988984,
1.2973904520958455,
0.6650787784361415
],
[
0.28939692173229786,
-0.727818408576839,
0.45406714671736786
],
[
0.6486347446607756,
0.5463767451408965,
1.5932230761505786
],
[
0.04664050884660623,
-0.14091896533681908,
-0.36307125958832376
],
[
-0.33250618180313596,
-1.0397666875638119,
-0.04046653924064636
],
[
1.0161726389771781,
1.892495695598047,
-0.40731683176473754
],
[
-1.077280867612695,
0.2721068097735535,
0.44359254272263254
],
[
-0.09021514076237162,
-0.8641723373714382,
0.8912360390404355
],
[
-0.2983548746367177,
0.04266850636684698,
-0.12879952829676178
],
[
0.6060999359968822,
-1.0313076935180892,
-1.5168942675878756
],
[
0.28330885575087833,
0.3718843608426587,
-0.39461841534310116
],
[
0.5408383192246445,
-0.5121653770032453,
-0.4146468009140618
],
[
-0.18891302838932658,
0.28036113065815527,
0.18142180184528334
],
[
0.04152498052283618,
0.2225466579846014,
0.9680545437060328
],
[
-2.1087569696777506,
0.1951721478644339,
-0.09451837655965109
],
[
0.9360022412233762,
0.7493207179197797,
-1.8800544267743409
],
[
0.01120348001736829,
0.024670054818502332,
0.1209417970366335
],
[
-0.17648955581208042,
-1.1788576790639491,
1.2581121851023882
],
[
0.03372201489822058,
-0.04414302334704238,
-0.13754548001380437
],
[
0.5964343564411759,
0.6541814782131808,
0.25116289167752587
],
[
-0.41457173014229776,
-0.04996337827047699,
-0.0587272895022957
],
[
-0.38375878928409124,
0.7309354374711284,
0.101451535672275
],
[
0.6479238798545522,
-2.0053393651058586,
0.9620524820312819
],
[
-0.05832166297652347,
-0.009469061646976952,
0.39649338052230837
],
[
-0.2135586283352088,
1.591183460316815,
-1.2946916349933646
],
[
-0.34761844952939025,
-0.23834188796184974,
-0.02269005096810248
]
] |
[] | null | null | null | null | null | null | 5.900796
| 1.256905
| null |
CO_1146173272569001867578156
|
11461732725690018675781561799562683973943897810056946505267630289329881923998768808461613755063724793139921772231830990916858354142127093789823603946314983
|
4736781861112901427738588235708688344205610504677793465095944308173875537343101912079881416225918790778557098511790689166292025461583728236015888631024662
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.6653325876,
-15.0854853085,
-15.697196771
],
[
12.4690833958,
-15.9032637319,
-15.1535840374
],
[
11.7570057795,
-14.817077681,
-16.099366345
],
[
13.4063756923,
-13.4492518826,
-14.7819273552
],
[
13.5317529604,
-15.6278539708,
-16.8136887478
],
[
14.109803277,
-16.3957035332,
-16.1971265045
],
[
12.6250191294,
-16.2749455576,
-17.9428081075
],
[
11.8598477133,
-16.8878157383,
-17.4525693534
],
[
12.1426151924,
-15.5003422198,
-18.5125235491
],
[
13.3689365769,
-17.1357513792,
-18.9440854977
],
[
12.7279041767,
-17.5301444594,
-20.1373500389
],
[
11.6935368452,
-17.2554543527,
-20.3342208998
],
[
13.4178483105,
-18.3391398267,
-21.0321379795
],
[
13.0136415636,
-18.3752324299,
-22.0195708491
],
[
14.7600472433,
-18.6937436719,
-20.7126732664
],
[
15.5500964538,
-19.4128221959,
-21.578742827
],
[
15.0031980423,
-19.7139172816,
-22.3107790086
],
[
14.6960736518,
-17.5732733978,
-18.6518473511
],
[
15.1963106745,
-17.269724216,
-17.7676090966
],
[
15.3941053854,
-18.2796254423,
-19.555952122
],
[
16.4517829878,
-18.4700993068,
-19.4441426557
],
[
14.5292468519,
-14.5273108648,
-17.3291788414
],
[
15.738285245,
-14.5248425569,
-17.1563643172
],
[
13.9017508074,
-13.5375918543,
-18.071625801
],
[
12.8903491089,
-13.4925606779,
-17.966578394
],
[
14.553746349,
-12.3386351631,
-18.5578315594
],
[
15.5967530127,
-12.6388866005,
-18.7590360315
],
[
14.0443784717,
-11.9356212874,
-19.9284489873
],
[
13.0542851142,
-11.5662556205,
-19.927068395
],
[
14.6293841294,
-11.1558209454,
-20.3360311375
],
[
14.0505274011,
-13.1861430124,
-20.8685479068
],
[
15.1443894504,
-13.6062546494,
-21.5656080183
],
[
16.098273097,
-13.0828670866,
-21.4101525651
],
[
15.0708462235,
-14.6700820672,
-22.5362338278
],
[
15.9747213522,
-14.9312576595,
-23.0689118146
],
[
13.8182847213,
-15.2652314565,
-22.7767569407
],
[
13.7125483994,
-16.2978788118,
-23.6313686298
],
[
14.5590875376,
-16.4728435895,
-24.0304815967
],
[
12.8035836974,
-13.7980438319,
-21.2345191037
],
[
11.913905155,
-13.2831994921,
-20.8797099115
],
[
12.635152215,
-14.8509474789,
-22.1955740159
],
[
11.7281075037,
-15.3742149847,
-22.4543982689
],
[
14.7080141518,
-11.2390274962,
-17.5272072152
],
[
14.1624927852,
-10.1576596756,
-17.6462788102
],
[
15.5685486412,
-11.637930151,
-16.5580724543
],
[
15.9889665355,
-12.567800751,
-16.5332247783
],
[
15.9601893632,
-10.8206176806,
-15.4043039268
],
[
15.1926819547,
-10.0406010574,
-15.177351073
],
[
16.20426287,
-11.752153955,
-14.1556465907
],
[
17.1060517478,
-12.3415588126,
-14.2963985015
],
[
16.3151507157,
-11.0775407755,
-13.2952519164
],
[
15.0987632582,
-12.6817168104,
-13.9115575928
],
[
13.9761590214,
-12.4255757773,
-14.8413036945
],
[
15.0505035264,
-13.4562280821,
-12.9888201018
],
[
17.340190941,
-10.2757371905,
-15.8490016977
],
[
18.0554229176,
-11.0003106199,
-16.5380656029
],
[
17.7940850645,
-9.1901296049,
-15.1650425991
],
[
16.9104096764,
-8.0264498233,
-14.7817870921
],
[
16.1683599126,
-7.8090252943,
-15.5432078694
],
[
16.4503018765,
-8.2218727478,
-13.8227642983
],
[
19.2489200783,
-8.7361095113,
-15.394622299
],
[
19.5958697753,
-9.264881461,
-16.3029430519
],
[
19.0780860238,
-7.196233305,
-15.5076798865
],
[
18.837564494,
-6.8936870347,
-16.505593717
],
[
19.9999208176,
-6.6607981743,
-15.212742823
],
[
17.9399217045,
-6.9198773668,
-14.5830875915
],
[
17.4538322687,
-5.958274489,
-14.6838025318
],
[
18.2815776393,
-6.9304675157,
-13.5637555143
],
[
20.2306957297,
-9.1584024229,
-14.2640064228
],
[
21.4378294833,
-9.006276539,
-14.4821777521
],
[
19.682836993,
-9.8458926367,
-13.2195435072
],
[
18.6068445276,
-9.670937857,
-13.1084660165
],
[
20.4480482964,
-10.3577688889,
-11.983646199
],
[
21.3933417421,
-9.7433712807,
-11.9991763122
],
[
19.7449795701,
-10.0539295889,
-10.6219713035
],
[
20.2397081562,
-10.7021117684,
-9.8792181542
],
[
19.9049510226,
-9.0859877832,
-10.3336182899
],
[
18.2365545402,
-10.4556413514,
-10.4377675041
],
[
17.5354700892,
-10.1551634111,
-11.2173694135
],
[
18.2231914184,
-11.5735202671,
-10.5093361598
],
[
17.5148565096,
-10.2742481872,
-8.9421286704
],
[
18.3034428212,
-9.9186172737,
-8.0566627076
],
[
16.2932965302,
-10.6006412972,
-8.901457367
],
[
20.8487057094,
-11.8375016389,
-12.0007466006
],
[
21.5390733228,
-12.390063495,
-11.1541345956
],
[
20.3118906591,
-12.524240747,
-13.0346084495
],
[
20.1456557316,
-12.0091371574,
-13.878448757
],
[
20.9498192839,
-13.7844303111,
-13.3676103385
],
[
20.8465375615,
-14.4590410581,
-12.5143086269
],
[
20.1731466795,
-14.4204099305,
-14.5337594755
],
[
20.7032965521,
-15.3273174176,
-14.7940612015
],
[
20.3484179218,
-13.4916255521,
-15.6222534059
],
[
19.693940628,
-12.7677812424,
-15.7524713134
],
[
18.7026176891,
-14.6583626481,
-14.2132592123
],
[
18.5618711647,
-15.2598248014,
-13.3066891031
],
[
18.2475798211,
-13.6771714882,
-14.0582780115
],
[
18.2905537272,
-15.1812049386,
-15.1001423202
],
[
22.4677007452,
-13.7101815977,
-13.5850306974
],
[
23.0368298129,
-12.6802834092,
-13.9880555721
],
[
22.9236524052,
-15.0530133931,
-13.6097855914
],
[
22.3218505951,
-15.7520018321,
-13.1007947237
],
[
24.3021547203,
-15.4501835733,
-13.821927567
],
[
24.749546954,
-14.5781650061,
-14.2745077671
],
[
24.3232354608,
-16.2824439928,
-14.5726225672
],
[
25.1310310233,
-15.8728138036,
-12.5725919877
],
[
26.3767546721,
-15.8708209733,
-12.6594668024
],
[
24.4087960761,
-16.2364243046,
-11.5020404814
],
[
23.3884945612,
-16.0856910182,
-11.5021892256
],
[
24.8038956655,
-16.6493144499,
-10.1606011038
],
[
25.9145429609,
-16.7279013886,
-10.1856730895
],
[
24.454189397,
-15.4993286625,
-9.1297611333
],
[
24.9765853198,
-14.6066840527,
-9.4036418268
],
[
24.9878964696,
-15.8557230789,
-7.8106685993
],
[
25.7457275698,
-15.26210007,
-7.7244080671
],
[
22.9893839335,
-15.2347193294,
-8.7956031753
],
[
22.4640613549,
-14.8761827328,
-9.6879383736
],
[
22.5722434743,
-16.1778175268,
-8.408558737
],
[
22.8885593761,
-14.5304380739,
-7.9572524334
],
[
24.1271491446,
-17.966754003,
-9.6611078444
],
[
23.0076206602,
-18.3351110008,
-9.9262201019
],
[
24.9279107444,
-18.6548035704,
-8.8053016422
],
[
25.769263219,
-18.225328519,
-8.4907582271
],
[
24.6314434225,
-20.0535764561,
-8.4507285135
],
[
23.8350062614,
-20.4056082248,
-9.1505305658
],
[
26.0757403061,
-20.7005286291,
-8.846954222
],
[
26.2664301856,
-20.2830707422,
-9.8202457488
],
[
26.8716715864,
-20.3160697842,
-8.1854217603
],
[
26.2045289104,
-22.1571604962,
-9.0326525877
],
[
25.9299124348,
-22.9987150555,
-10.040850917
],
[
25.4933352481,
-22.7571899842,
-10.9871839517
],
[
26.1283763656,
-24.3197260807,
-9.6706407172
],
[
25.7533566856,
-25.0975583677,
-10.1202209694
],
[
26.3549265829,
-24.3233225242,
-8.3089407144
],
[
26.5395322868,
-23.0266230664,
-7.8880292933
],
[
27.0027183444,
-22.6731348349,
-6.6170367153
],
[
27.1224816625,
-21.6526511269,
-6.2977636459
],
[
27.3339637316,
-23.6597120818,
-5.6961071315
],
[
27.6114209214,
-23.3155589587,
-4.7009101513
],
[
26.798005887,
-25.3589908821,
-7.4651339924
],
[
26.9262999664,
-26.3822212733,
-7.8369213679
],
[
27.1605641166,
-25.0232082251,
-6.1685365723
],
[
27.4073748945,
-25.807816684,
-5.4920251961
],
[
24.1259900806,
-20.3903535341,
-7.0502692063
],
[
23.7020328221,
-21.5113974745,
-6.8038479883
],
[
22.742422191,
-19.1180790912,
-4.1423544943
],
[
21.990741097,
-20.0687690668,
-3.7512355796
],
[
22.6242956482,
-17.8873296335,
-4.3134594767
],
[
24.3402980125,
-19.4171050524,
-6.1141334935
],
[
24.6306218353,
-18.4968355517,
-6.4195200779
],
[
24.1881039483,
-19.5483167124,
-4.5898889981
],
[
24.3168232598,
-20.6122741229,
-4.3080973796
],
[
25.275738122,
-18.6093307189,
-4.0274520685
],
[
25.0194945772,
-17.6173230678,
-4.3925016666
],
[
25.1448498171,
-18.6367409724,
-2.9652149281
],
[
26.7550460226,
-18.896070165,
-4.4052962827
],
[
27.329497347,
-18.1740704025,
-5.4210934508
],
[
26.7790141957,
-17.3423377769,
-5.863987169
],
[
28.5605031637,
-18.5192665135,
-6.0114809254
],
[
29.0082625549,
-17.9429518809,
-6.8096988297
],
[
29.2440233628,
-19.6507630455,
-5.4826402046
],
[
30.5122512494,
-19.9198896204,
-6.01802888
],
[
30.7217403832,
-20.8760275113,
-5.9309346708
],
[
27.4905922338,
-19.9267561015,
-3.8884610143
],
[
27.0244677999,
-20.538507837,
-3.1259622666
],
[
28.7550035274,
-20.3404522681,
-4.3453216733
],
[
29.4034562839,
-21.0566738088,
-3.8465898137
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_192514",
"chig_aimd_train_dir16_file1628_ix45_322845"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4886148803927262025398602
|
4886148803927262025398602490373362913821200256815448594628755701601703872467277479894602330684567558393603352216955294351448885407293264829056862324857008
| 2025-04-16T17:11:10
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,764.809824
|
[
[
-2.580306003318008,
0.4055268613497775,
1.0406326654337898
],
[
1.3108248548752828,
0.06386808631912798,
-0.6370668035024127
],
[
0.5088966745643947,
0.13506753228940602,
-0.2625246684908137
],
[
0.6666491502447464,
0.23102457754930403,
-0.05447077293368147
],
[
-0.6490415820932259,
-0.504762075889724,
-0.3213554755478233
],
[
-0.15491553086127252,
0.3236140287512616,
-0.12510272544842135
],
[
1.741125998815452,
0.989517328510773,
-0.7307643513237774
],
[
0.04574489505610902,
-0.8115627280019723,
0.4262822807325371
],
[
0.2091801748246808,
-0.5335446065260592,
0.15149974271754435
],
[
1.511009383583623,
-0.5250063565974019,
0.644456381913962
],
[
-0.05913196362955707,
-0.001778530748275438,
-1.1692613742547835
],
[
0.9423347851813931,
-0.446879542097446,
0.1286705626538379
],
[
-0.7748011985636913,
-0.4870089431498048,
0.19256019766955856
],
[
0.2951668702842609,
0.4465130754773014,
0.14660318985938958
],
[
-0.10782427901086565,
1.820351443093617,
0.6245480965163586
],
[
-0.15974292053956915,
-1.4116621479308298,
-0.3361506843675375
],
[
0.26995842458757346,
0.15988579120075147,
0.03184085368641564
],
[
-3.999207351377801,
0.7148018339086671,
-0.19969434280049703
],
[
0.11225769135774707,
-0.3314488697934661,
0.2795261792105222
],
[
1.6764082750636533,
0.288619647538482,
0.5304093432819947
],
[
-0.10022250348995981,
-0.4759470956755547,
-0.35988625665174545
],
[
1.098435992323628,
1.1955960856133268,
2.6279628710383176
],
[
-1.0551985992782784,
-1.005387378915034,
-1.4308965270267082
],
[
-0.5307548843462866,
-0.053098821109689116,
-0.25198867288806875
],
[
1.304753183753943,
0.8994845366884279,
-0.9386027190979037
],
[
-2.79650559734901,
-1.3876449405224083,
0.15771697298500575
],
[
0.9690201234122758,
0.5590795262688512,
0.7313127070115247
],
[
0.20606539359087697,
-1.6371011449530402,
-1.7362512749311658
],
[
-0.20560436740429774,
0.055305947514679946,
-0.40851216264546153
],
[
-0.335406186288188,
-0.14459628483276604,
0.2847618784572531
],
[
1.1223420276144471,
1.3345159419856183,
-0.48110472273464316
],
[
1.8574742771521138,
0.03282802562746903,
0.19528240023718882
],
[
0.024878562063914048,
0.09513581651423698,
0.2932697768059387
],
[
-1.7820801769782093,
-1.4552231932015531,
0.9869546145977702
],
[
-0.24371839796784087,
0.24694429417533661,
-0.4302509579809242
],
[
-0.3618541922524435,
-0.23132706475862808,
0.6969932987868023
],
[
2.2097514710737762,
0.9195546373141639,
-0.7426653163088609
],
[
0.891772038037789,
-0.17780914476594606,
0.0004530777407215219
],
[
-0.422953691475324,
-0.5498763824495202,
0.03484280018693082
],
[
-0.7088896459996774,
0.2859659659619997,
0.06011388105196915
],
[
-1.0528169363221889,
-0.1094805272326248,
0.35525359437297777
],
[
0.16836138963422623,
-0.12897995339179633,
-0.2100758865761677
],
[
-1.114973173394494,
0.330902840679224,
-2.995787869967524
],
[
1.3169512099979772,
-0.20660392052599222,
1.9541036232419613
],
[
0.10649168845675755,
0.8473851244800874,
0.561609099434815
],
[
0.5186458747093539,
-0.5886725371533678,
0.7543222386995234
],
[
0.9822558150452704,
0.7585721701127197,
-0.5900453270880496
],
[
-0.13137724384687985,
-0.07910914009315842,
-0.11693703749037815
],
[
-1.7191348396437218,
0.25658765835549263,
-0.569992102963926
],
[
0.28284715744306427,
0.2381895422960537,
0.18737674428399448
],
[
0.7157831009789533,
-0.2636024679530213,
0.38300651146947734
],
[
0.9554947448059432,
1.0104581227396852,
-0.5908367430391823
],
[
-0.029648840485222733,
-0.2752070274735571,
0.09481818888972895
],
[
-0.9342745522287488,
-0.9502192135323498,
1.0823818922677142
],
[
0.07723059389555043,
-0.35931093448044804,
0.20186219773317748
],
[
-0.8549705405157153,
0.48764331674991374,
-0.5664744680445858
],
[
0.10458647510084566,
0.2138794260861887,
0.2006824780246157
],
[
-0.4244893497187776,
1.2622917369867712,
0.41746311678139597
],
[
-0.323748692458419,
-0.565246747451077,
-0.28772684740529975
],
[
0.14375727616747672,
-0.173759154453841,
-0.23337544810096855
],
[
0.5762117251122189,
-0.23850011945044283,
0.22855453201140713
],
[
0.29500999392269184,
-0.1786612366656359,
-0.39907243487261884
],
[
0.22522681623968546,
0.700223178741212,
0.039433069847411115
],
[
-0.3271100659935142,
-0.781403295790527,
-0.10679680972824877
],
[
-0.34218682830328395,
0.2982579313528673,
0.048048341604210315
],
[
0.6002889091365767,
-1.6289714767066774,
0.7272342780798855
],
[
0.2791096409189542,
0.0168221550321447,
0.27683995009521617
],
[
-0.3686379418078234,
0.6447772830682088,
0.29489487071183856
],
[
2.052916234072395,
-0.02706548401478179,
-0.3292419910120881
],
[
-1.9947198876919296,
-0.21619494360513036,
-0.18384620300426294
],
[
2.8506383259552495,
1.223596775985271,
0.23677864553638325
],
[
-2.973387614818304,
-0.09546021161044928,
0.2556440219109396
],
[
0.38228509136661515,
0.2980788586637182,
-0.2962888365471247
],
[
-0.3097817546910689,
-0.5695881934766118,
0.028664245462425852
],
[
0.9278814112351942,
-1.5963870936662548,
2.783753264287105
],
[
0.07850724328226964,
0.3360015496452924,
-0.01335534553962084
],
[
-0.31783175072029085,
1.5774705626071113,
-2.285133688035404
],
[
0.1961590041534094,
2.4398941466500004,
1.2804887581823514
],
[
-0.9588728016418099,
-0.6742933646432958,
-0.34340016223700165
],
[
-0.16809488404064216,
-0.20271642300553164,
-0.15468605724292903
],
[
-1.952081591405847,
0.5223507947141454,
-0.2152691986468884
],
[
2.573936851882373,
0.6723253827832415,
-0.06545066787664194
],
[
-0.6002058382173215,
-2.819384574249141,
-0.2928396954075464
],
[
0.13421808261529916,
-1.0755982297887696,
-0.3105250473060175
],
[
0.3099674206990517,
0.8741551064483375,
0.22958236048431954
],
[
-0.3682507646017757,
-0.22678622458086103,
0.6155035597027477
],
[
-0.8511412699190698,
-0.2640223913410107,
-0.2943053387547592
],
[
-0.30195094093399594,
-1.4748835964781677,
-1.0779090859972853
],
[
0.15651216709966806,
0.17432840576491634,
0.16232245381027366
],
[
0.8563280049977883,
2.0135381774841092,
0.32444347805664053
],
[
0.4670090669479819,
-0.28129349070433984,
-0.0410757504720985
],
[
-1.355735454278162,
0.3715558350580479,
0.13263782218901307
],
[
0.8393016366769466,
0.03533218063774745,
-0.2853861838445329
],
[
1.0797598765811485,
-0.8719633599187276,
-0.38475921317013845
],
[
0.018064684061927957,
-0.46219248291107556,
-0.38533492718539464
],
[
-0.8308563871023048,
-0.13208246229050316,
0.39671986360932776
],
[
-0.8791460583257494,
0.45282857694425116,
-0.2781858878341692
],
[
0.1119991859116542,
0.6788546296874127,
-0.2328606984749614
],
[
0.8621663684164939,
-1.0448248733338128,
0.6616890152620071
],
[
-0.8494045603499751,
1.1821536908498138,
-2.0506030921074534
],
[
0.5243076416750384,
-0.3141132522338732,
1.1911957323793263
],
[
-0.9356067781502841,
0.6881260632011105,
0.6150059205962727
],
[
0.6020901913247071,
0.21876713796502414,
-0.10507613310779974
],
[
0.4114754716989607,
0.5112309380071685,
0.06643609556785117
],
[
1.5447831844705864,
-0.05804362519754229,
-0.6725512345661052
],
[
0.35196441264500516,
-1.8123603433883062,
-0.2234337355633028
],
[
-0.027393081891129146,
-1.5918443922296837,
1.3985716616959385
],
[
-0.5005605317631562,
1.1491549872457842,
0.3798413565178652
],
[
-2.112926012524851,
1.0890657433827216,
-1.1097853362546415
],
[
1.093377553487737,
0.3697736607051838,
-0.4215976147739383
],
[
0.4596726459790313,
0.09620991522794523,
1.5488815430213498
],
[
-0.10991153926041915,
0.8822580667193174,
-0.33248399908124887
],
[
0.15018216740624446,
0.07725767194578329,
0.4745958000146935
],
[
-0.9132832645519298,
-0.5371610187766678,
-0.11719522456325454
],
[
0.2363317638282595,
-0.2834680042631805,
-0.03187802716086352
],
[
-0.11949977589362841,
0.30631476832453586,
-0.512378401338737
],
[
0.5349469153723003,
0.25294356668302004,
0.47173995688802034
],
[
-0.09802934196827669,
-0.7241768149096035,
-0.1831228563352702
],
[
-1.9977335323672967,
-0.43647229716767527,
-0.3122742196899112
],
[
1.3556572650815597,
-1.79725055189818,
0.2332168819123274
],
[
-0.11960693433179237,
1.687661889338633,
-0.47626159671180857
],
[
-0.5363716627274571,
0.15619598984203514,
-0.2572263721716724
],
[
0.5331535761877504,
0.6994824521599655,
0.5311781193599552
],
[
0.6840297699945463,
-0.3887798859349409,
0.11416401221707016
],
[
0.7019787458008215,
0.09599359831474451,
0.6705499976711905
],
[
-0.6297370656498698,
0.4850137607882806,
-0.028413255801152892
],
[
-0.32317265734880773,
-0.2615951955726864,
-0.4119502641257297
],
[
-2.267223270763125,
-0.25072491897718646,
-0.6720278426038967
],
[
1.4605479825261278,
0.035460384361862655,
-0.24489234342028832
],
[
0.2016188762404862,
0.08598150352712669,
-0.15366183155752625
],
[
0.6360153882000945,
0.14148776766002502,
-0.37285743456461284
],
[
-1.3131577767967257,
-0.4946979148360871,
0.7905234013442661
],
[
0.9430328824052937,
1.3047229954422874,
-1.3128445927915555
],
[
1.0298534381359274,
-0.056270098623156725,
1.7627127042721469
],
[
-1.1413094412443177,
-0.41791130191491027,
0.43148349771089795
],
[
-0.3496394609385288,
-0.15083042425550297,
-0.1647114039755407
],
[
-0.5231709132352564,
0.06099913818894549,
0.23432628739940223
],
[
-0.6453938685852735,
-0.09592066635792201,
-0.6191868221654024
],
[
1.6944321665367923,
-0.38876368427570196,
0.3281725889836077
],
[
0.24959688185410073,
0.05893769610245191,
-0.28163568476815065
],
[
-0.4243714373408568,
0.28112003988754325,
0.7193610009549216
],
[
-0.04777924004439954,
-0.1592365765107049,
-1.065269217593819
],
[
1.0898462013087022,
-0.6543593454379292,
-0.3358335465479779
],
[
-0.686158315358976,
-0.15322262618139995,
0.3519538763963366
],
[
1.0607019306699748,
-1.1109844522391614,
0.14523094143128956
],
[
0.037536155964236664,
-0.6070987734591242,
-0.5842944237851649
],
[
-2.2139142580232294,
0.16912023083514913,
0.07125090270125015
],
[
-1.3973990849762081,
-0.105793808923945,
0.5807197701275494
],
[
-0.3327520938197767,
-0.5039278890820382,
0.38419372247261163
],
[
0.6227148491130653,
2.253316742272749,
-0.5425256428492435
],
[
-0.027300086979390875,
0.18716341518097923,
0.17138007930056218
],
[
1.0483029129653487,
0.0010912500503193923,
0.3342154133146231
],
[
0.1761173285415145,
0.39248776381739325,
0.40534227019154256
],
[
-0.5180830588910733,
-0.21195973355177322,
0.8366518408863886
],
[
-1.047961225033318,
-1.47230515982632,
-0.7703214425052718
],
[
-0.19215331397775198,
-0.10430458691074204,
0.03510443222127791
],
[
-0.08333429826051816,
1.2235827811694386,
-0.10584111591854836
],
[
1.0596964236970183,
0.22630500754585176,
0.2981387182706946
],
[
0.03199437488408791,
-0.5926394483828018,
0.30613699089736146
],
[
-2.4150791939220566,
1.1860266466055829,
-0.4264334944046745
],
[
1.279934032309136,
-1.2638870725209148,
-0.15187744491897837
],
[
-0.8195850827052709,
-0.21563286249427246,
-0.28141009149345425
],
[
0.6211422269228363,
0.1418620738804832,
0.06895016368605827
],
[
0.045487431806100875,
0.0859755959352208,
-0.09617655406867935
],
[
2.100493037731605,
-0.6531104625495091,
0.33400750744084257
],
[
-0.9704230989374746,
0.3560918792153988,
0.011005612423892103
]
] |
[] | null | null | null | null | null | null | 4.06749
| 1.271934
| null |
CO_2558355677706634004249388
|
255835567770663400424938873708284345745121973467716610765934669257785745122997986368842642998683823091251232279683130884008433343177488044703147371464951
|
7524966536605246114759577164289075732943558571003686210939330609846238415654095037941046696049926646132476939210277730866949174572297244239969305663826031
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.8119020335,
-17.1073246667,
-11.4863335453
],
[
14.9307039144,
-17.931370428,
-10.7998421607
],
[
13.8538562664,
-16.8195296138,
-11.1981410947
],
[
15.4172254889,
-16.3772014603,
-11.0928892049
],
[
14.9048476002,
-17.1019161399,
-12.951137525
],
[
15.1559400388,
-18.1369379069,
-13.232919676
],
[
13.5509053957,
-16.6210844829,
-13.6144090128
],
[
13.266445039,
-15.6081733154,
-13.238714437
],
[
13.7651086273,
-16.3136545471,
-14.6596482956
],
[
12.4328631564,
-17.6134954247,
-13.5975336118
],
[
12.5677965206,
-18.9920568223,
-13.789256951
],
[
13.5006670235,
-19.362379197,
-14.1423642959
],
[
11.4870096943,
-19.8466460867,
-13.8526143332
],
[
11.5480531263,
-20.9158045601,
-14.0961123983
],
[
10.2028043379,
-19.3534605096,
-13.5733707773
],
[
9.164269002,
-20.2123109669,
-13.4702366602
],
[
8.3190179467,
-19.7423104859,
-13.412015842
],
[
11.2096374371,
-17.1523939063,
-13.3086381233
],
[
11.0465789764,
-16.071937705,
-13.2049622635
],
[
10.0378821607,
-17.9771204912,
-13.3328707918
],
[
9.1174528124,
-17.4979175252,
-12.9894418744
],
[
16.1410468882,
-16.2500807218,
-13.2693629332
],
[
16.7603896904,
-15.6430599113,
-12.3704774329
],
[
16.5036149701,
-16.3328471678,
-14.5391390705
],
[
15.8431408733,
-16.9670822184,
-15.017637093
],
[
17.7231058517,
-15.5831039529,
-14.9917392658
],
[
18.4030869859,
-15.8475125641,
-14.2143250827
],
[
18.1123503726,
-16.2170249377,
-16.2618857782
],
[
18.0916276738,
-17.3035623578,
-16.0536515024
],
[
17.4217267991,
-15.9573395075,
-17.0710466005
],
[
19.4844235878,
-15.9093683367,
-16.7156894812
],
[
20.5292765886,
-16.1762837565,
-15.8526974855
],
[
20.3318752573,
-16.7598792499,
-14.9593832464
],
[
21.877237053,
-15.798008244,
-16.1262906109
],
[
22.6823965899,
-16.0941806359,
-15.4355834207
],
[
22.1189373961,
-15.225137202,
-17.3510923906
],
[
23.3856124087,
-15.0770638952,
-17.7099763651
],
[
23.3092609168,
-14.4509554752,
-18.4514584521
],
[
19.8134116364,
-15.2009140093,
-17.8928518949
],
[
19.08564203,
-15.0245134111,
-18.6655426219
],
[
21.113839627,
-14.863525206,
-18.2241323008
],
[
21.3108171457,
-14.3077328478,
-19.1343428174
],
[
17.4078741419,
-14.1226944609,
-15.2172426788
],
[
16.6289677774,
-13.8105419557,
-16.1500803771
],
[
18.3313856142,
-13.4098375651,
-14.5834069103
],
[
18.7107372868,
-13.8864108195,
-13.7931672721
],
[
18.4306359878,
-11.9772428959,
-14.3643658048
],
[
17.828127056,
-11.4623588976,
-15.111193374
],
[
17.9126426031,
-11.6104619955,
-12.9966402574
],
[
18.4771870988,
-12.0605471308,
-12.1868268665
],
[
17.7352584651,
-10.5199279562,
-12.9534029026
],
[
16.3822961977,
-12.1770236464,
-12.9421697338
],
[
15.6895717023,
-11.8775074215,
-13.9417488226
],
[
16.1559097068,
-12.7700827674,
-11.895191323
],
[
19.9669575293,
-11.7634799629,
-14.6096616069
],
[
20.8321216589,
-12.1263837931,
-13.7828345351
],
[
20.3823124664,
-11.2509584879,
-15.8311008659
],
[
19.6177610864,
-11.0307760009,
-17.0757069639
],
[
19.3343683049,
-11.9854698966,
-17.4873303318
],
[
18.718282606,
-10.4426120154,
-16.8418612463
],
[
21.8098435277,
-11.302367224,
-16.1277654673
],
[
22.1544846874,
-12.2817154284,
-15.780841529
],
[
21.932577055,
-11.0647508839,
-17.6554985863
],
[
22.048124124,
-11.9860791872,
-18.2010531428
],
[
22.8744195919,
-10.5343841307,
-17.8605999862
],
[
20.6016301751,
-10.3191834332,
-18.0531477986
],
[
20.273691534,
-10.4703933727,
-19.0944250014
],
[
20.7597574833,
-9.2705075344,
-17.871258501
],
[
22.6714368974,
-10.3127049361,
-15.2985779339
],
[
23.927513013,
-10.3306693695,
-15.3470510461
],
[
21.9745095784,
-9.4616209319,
-14.5447480919
],
[
21.0326900386,
-9.6257000399,
-14.483982187
],
[
22.5566100475,
-8.3930225856,
-13.7114507471
],
[
23.305319026,
-7.8103486403,
-14.2904740873
],
[
21.4360814034,
-7.4223672966,
-13.2907863936
],
[
21.8493065823,
-6.7746297219,
-12.5173701985
],
[
21.1312493602,
-6.8133923344,
-14.0602446244
],
[
20.1642055178,
-8.0072701596,
-12.7137552368
],
[
19.5970459175,
-8.4589103526,
-13.495229153
],
[
20.3430815764,
-8.6669968902,
-11.8572911869
],
[
19.2581454688,
-6.6765254589,
-12.1468215371
],
[
18.0281045082,
-7.0005131521,
-12.005913312
],
[
19.8286247839,
-5.5318100685,
-12.0106038096
],
[
23.4355599602,
-8.9772228761,
-12.5558314008
],
[
24.5519682594,
-8.5740473556,
-12.2983087748
],
[
22.9274892623,
-10.0979466115,
-11.9364747873
],
[
22.0618696909,
-10.4460284645,
-12.2927717067
],
[
23.5568595121,
-10.9552315678,
-10.9324746541
],
[
24.4526311706,
-10.4622707847,
-10.5720448506
],
[
22.6295414196,
-11.4477166553,
-9.7584934498
],
[
23.278505792,
-11.8096557951,
-8.9674914806
],
[
21.8906672827,
-12.5731555189,
-10.2209665934
],
[
20.9259626415,
-12.4369369022,
-10.0505257896
],
[
21.8566801799,
-10.2530768852,
-9.1104559695
],
[
22.5633950645,
-9.5546174369,
-8.61712486
],
[
21.3720044498,
-9.6716651041,
-9.8968695231
],
[
21.2973685344,
-10.7055749987,
-8.2884324406
],
[
24.0052004772,
-12.3760245796,
-11.5053636468
],
[
24.5244007329,
-13.1349900026,
-10.7100429229
],
[
23.7306496312,
-12.721589852,
-12.7866078589
],
[
23.265880761,
-12.0391298832,
-13.423387423
],
[
24.0306667321,
-13.9622524534,
-13.5204392477
],
[
25.0776999514,
-14.1946812204,
-13.6151593917
],
[
23.5524299623,
-13.9253535633,
-14.5120796541
],
[
23.4346387339,
-15.1972182546,
-12.9260532898
],
[
23.9305217632,
-16.250068962,
-13.2925422852
],
[
22.4688015967,
-15.0722027136,
-12.0558148632
],
[
21.9472292125,
-14.2285285,
-12.0177157223
],
[
21.9487495442,
-16.2053746956,
-11.282087308
],
[
22.4596392185,
-17.1596011991,
-11.2989039704
],
[
21.835091626,
-15.7566784301,
-9.8563500532
],
[
21.4611466074,
-14.7547873852,
-9.7989872216
],
[
23.1645399538,
-15.8201322109,
-9.322804856
],
[
23.7034486617,
-15.029525481,
-9.594570192
],
[
20.896881605,
-16.5900815247,
-8.9852653703
],
[
20.8509728418,
-16.2340267582,
-7.9413471215
],
[
19.8749218311,
-16.6557250879,
-9.4204253503
],
[
21.3500810439,
-17.5699344189,
-8.8919172588
],
[
20.5735862288,
-16.4307942939,
-11.9046219058
],
[
19.7871907035,
-15.5152121597,
-12.2055188843
],
[
20.2915704881,
-17.8139499932,
-12.0160129604
],
[
21.0789029519,
-18.4251746237,
-11.7890371875
],
[
19.1004773995,
-18.4371755755,
-12.644267353
],
[
18.6190254814,
-17.7599545596,
-13.3870924833
],
[
19.5938014374,
-19.7850170087,
-13.2147704267
],
[
20.1600023702,
-20.3448924512,
-12.4294681221
],
[
18.7289683362,
-20.394179227,
-13.434435502
],
[
20.5344132238,
-19.6423350593,
-14.3669198923
],
[
21.8470688781,
-19.388689149,
-14.3635251912
],
[
22.4863700121,
-19.1866775209,
-13.5149635537
],
[
22.3601751701,
-19.5272791879,
-15.6577068187
],
[
23.2676837767,
-19.1566193634,
-16.0225220534
],
[
21.2945625002,
-19.8494514123,
-16.4877671032
],
[
20.1295449844,
-19.852986794,
-15.7530415855
],
[
18.9365518988,
-20.0424705714,
-16.3978213338
],
[
18.0422064067,
-20.0014096355,
-15.7863894983
],
[
18.9082489232,
-20.2947567884,
-17.7477129128
],
[
17.9549611567,
-20.509661835,
-18.1705115003
],
[
21.2353673028,
-19.9194049512,
-17.8860695322
],
[
22.1542016532,
-19.8130730684,
-18.4414164312
],
[
20.0685580952,
-20.2368857611,
-18.5148505147
],
[
20.0379116356,
-20.3514022603,
-19.5657967903
],
[
17.9986151837,
-18.7053860737,
-11.6149150544
],
[
16.8787212152,
-18.9704893845,
-12.0397970609
],
[
16.6415797035,
-17.7486554657,
-8.9591919211
],
[
17.1166114032,
-16.7607318492,
-8.3839686054
],
[
15.4813976755,
-17.9862559592,
-9.3418708533
],
[
18.4976175542,
-18.8581416295,
-10.3689668742
],
[
19.339427807,
-18.2930762919,
-10.2314679289
],
[
17.5578304128,
-19.1068202982,
-9.2142425856
],
[
16.9366828453,
-19.9657139235,
-9.4830411073
],
[
18.3498026129,
-19.1388481492,
-7.9458196132
],
[
18.7681201958,
-18.1397173091,
-7.9211053403
],
[
17.6445267617,
-19.1664528077,
-7.1402085137
],
[
19.4722580779,
-20.1228234658,
-7.7999441063
],
[
20.7565394404,
-19.7784830382,
-7.4568976766
],
[
20.9900672542,
-18.8517376665,
-6.9942962588
],
[
21.8267642287,
-20.6382958472,
-7.6060782056
],
[
22.8080768218,
-20.15940543,
-7.5084363484
],
[
21.6438345967,
-21.9655943767,
-7.9245198712
],
[
22.6370817177,
-22.8580910081,
-8.0025470051
],
[
23.4817044922,
-22.4478803431,
-7.7048149195
],
[
19.2448670883,
-21.4749381899,
-8.1832640211
],
[
18.2407155532,
-21.8083356131,
-8.4372484022
],
[
20.2987694453,
-22.3730197543,
-8.2347706408
],
[
20.3219331199,
-23.4353247059,
-8.5165991311
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_75261",
"chig_aimd_train_dir78_file7878_ix67_1567067"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887966389000270643782519
|
488796638900027064378251920021345732701221213469344271658466792812252467436346718206919613037988618696177123900864173831793727691885832577012795268416598
| 2025-04-16T18:03:02
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.996666
|
[
[
0.02784885900134429,
-1.0319965252650485,
0.023378504476796177
],
[
-0.7345682554663712,
-0.766214346378456,
-0.022467554349135638
],
[
-0.1054986633465703,
-0.5367454138356405,
0.06294794690640701
],
[
-0.05355481046871525,
0.19334803532342903,
-0.1902386827611371
],
[
0.8037630168591253,
1.5839523093158383,
0.9014631173833387
],
[
-0.016233093832043605,
0.45819709224502836,
-0.31296681477155786
],
[
0.034169742880449716,
-0.17002522166927034,
-0.32316310887345184
],
[
-0.0717710265759971,
0.04307564312454357,
0.48794396446954247
],
[
0.48570858448244253,
0.040877722331444766,
-0.0933207082208676
],
[
0.8877143958839339,
0.12187930003477664,
-0.45646903045441234
],
[
-1.1614326394476029,
-0.6654277617407655,
1.2043724052371725
],
[
0.36380259552025324,
0.5311394873552164,
0.6923122655482378
],
[
-0.8914589710415787,
0.7124053788431345,
-0.5212276529194053
],
[
0.7442075569865937,
-0.1786658108996266,
-0.3214930073350677
],
[
0.99947806180727,
-0.086529927243339,
-0.21934241387696526
],
[
0.22422088476910684,
-0.15834424441336226,
-1.3869658150768438
],
[
0.05933432926514308,
0.052755696416476254,
-0.06097622075963577
],
[
-0.36425196434905965,
-0.21138183990449655,
0.215672577512175
],
[
-0.21773884689854933,
0.1515505028370342,
0.03802993377503484
],
[
-2.0221264664305267,
-0.8537734681062857,
0.3576818677121887
],
[
0.528520111173095,
0.32691116164623046,
0.5495320713398766
],
[
-0.16244205057298935,
0.038369180845739224,
-0.9042965573758979
],
[
0.14124410602500842,
-0.9445644208449033,
0.08815686880234988
],
[
-0.47440631897039,
0.39932604226922735,
1.2549946038169626
],
[
-0.16750289217426623,
0.06350168228517127,
0.11246903947185974
],
[
0.6329782682620042,
1.4301801736839237,
-0.6794837678168505
],
[
-0.13485627397286726,
-0.9314611098837787,
-0.36578892873904234
],
[
-1.3549530997185755,
0.16364561834026295,
-0.20505215314201225
],
[
-0.14179291070062508,
0.11895545293328998,
0.15485723046671532
],
[
0.45839071758342337,
0.28914874028606263,
0.6539147440439541
],
[
0.088057601666133,
-1.1762176140650333,
-1.522286805100235
],
[
-1.1590830886481607,
-0.29610818559758606,
0.04365051902911015
],
[
-0.0014979623103939948,
0.0031774272867091218,
0.2012111598802673
],
[
1.2232197459050718,
0.6486651370578262,
-0.14126692005105124
],
[
-0.4000017009842124,
0.01910303789895458,
0.30658429710310725
],
[
0.50081975558984,
-1.367207195023513,
-1.1604959310219316
],
[
-0.6345103046699779,
0.5145335186216196,
0.37513232004194297
],
[
0.1811556445574404,
-0.32581268969406024,
-0.23581270391870607
],
[
1.0837593897721782,
0.27913262909786757,
0.8282658196145675
],
[
-0.2393620999678139,
0.1069970664814179,
0.17044900363179802
],
[
-0.4735537671982764,
1.0790264725838812,
0.6122156786790272
],
[
0.15500471345782876,
-0.045747931846789346,
0.010840199850527178
],
[
0.9857388697352508,
-0.5795731503489476,
0.30995199728545314
],
[
0.0020971951265909955,
-0.3913836046855439,
0.1910139215432783
],
[
-1.299408040312622,
0.33202226267749435,
0.6321010412050436
],
[
0.7388509847631426,
0.1844587857264435,
-0.4392099231489041
],
[
0.07771195242976708,
1.2745869405325758,
-0.09249347120117243
],
[
-0.36368537703267606,
-0.5285112620303599,
0.6271062498010638
],
[
0.20457484366203602,
-1.0606923032815994,
-0.9419565850115947
],
[
-0.13185286894206116,
0.09906075145958988,
-0.1952012041824307
],
[
0.17711400269856759,
-0.10222428733373357,
0.22978793162117925
],
[
-0.10118592261215253,
0.8525387079272124,
1.98722322159182
],
[
0.37904304248037535,
-0.24580055880365342,
-0.2408665467514975
],
[
-0.07242716112150965,
-0.053929184717638495,
-1.4602318488067125
],
[
-0.7073096658506675,
0.2017104316699038,
0.3330920021271615
],
[
-0.01740144190238584,
-0.035181990113724554,
-0.8001496767739988
],
[
1.0234624686109774,
-1.539964178620324,
1.1027142888856163
],
[
-0.16016178268350362,
-0.30867653159402597,
-0.6020181029208513
],
[
0.3488701460751251,
0.24233793986457727,
0.11059337223889312
],
[
0.07865823109990305,
0.10686964644522019,
-0.1615452503660615
],
[
0.3184454926475161,
1.7346143168609593,
-0.5174630093645676
],
[
-0.18501951987369322,
-0.10534759117364022,
0.36235914850062045
],
[
0.09315043569395873,
-0.2758792711595961,
-0.536749721398048
],
[
-0.29971292416359024,
0.06109934956025743,
0.3166764967689036
],
[
0.4948674771458208,
0.2804439539537977,
-0.12144599952941762
],
[
-1.1777773217314553,
0.2726153388767155,
-0.9132485292176697
],
[
0.07524055720712339,
-0.14507661205545236,
0.23618150799691015
],
[
-0.15270870650266655,
0.41073989351195,
0.19949790924706434
],
[
0.5223505389271167,
-0.803412297468073,
-0.3579676199191077
],
[
-0.2013292953915535,
0.9291185007089111,
0.42765250735465554
],
[
-0.9711152559158062,
-1.2639834253176885,
-0.07849888666562155
],
[
0.7179023727030258,
-0.04382711003985389,
-0.6901301953874982
],
[
0.34836774769723444,
0.2646863845348071,
1.4469661130824085
],
[
-0.45962130625701914,
0.6686562865681511,
0.3171397379623052
],
[
0.7772780877651734,
-1.0142737631530712,
0.16637955989982411
],
[
-0.01948501773027164,
-0.05822906262988255,
-0.7157437832472866
],
[
-0.11951593401464969,
0.38855293753322045,
-0.04341512693430636
],
[
0.162972087555665,
0.44131120542567603,
-0.2392611293988319
],
[
-0.025115529697968646,
0.01562320231594086,
0.07703069905381542
],
[
-0.9432759589955109,
0.15476233347909393,
-0.7892475546934345
],
[
-1.0803517786499506,
0.9315395984056274,
1.875428502034753
],
[
0.13573981135024685,
-0.0806887229559325,
1.0240646538625582
],
[
1.0095452215556466,
-1.0589953740377338,
-1.9135389760701427
],
[
0.19083077803077989,
-0.41503321892243944,
-0.41147960510849785
],
[
-0.20512864434812675,
0.11340326077684833,
0.0018739447522312794
],
[
-0.305519137329708,
-0.6341901899247873,
1.1295852087691851
],
[
0.8807146069714907,
0.4795170608113584,
-0.6417028182239386
],
[
-1.275782132635231,
-0.6239982904617362,
0.17698555679311676
],
[
0.17818093937547422,
-0.08450825187638142,
0.19591351663439055
],
[
-0.07743152004881575,
-0.09300169009453373,
-1.433164508975404
],
[
-0.1702583388922025,
-0.0164932836629314,
0.07043943740089469
],
[
0.565666817780551,
1.0881133394295914,
-0.6075665208580515
],
[
-0.198710686570518,
-0.5004026349746112,
0.5411477943178996
],
[
0.020458679218163932,
0.1792533047238927,
1.0955328041064112
],
[
-0.11907936814296775,
-0.16531190484232644,
-0.44724113243721497
],
[
0.18210890566923021,
0.2558464120367731,
-0.4903117931569774
],
[
0.027400505157236594,
0.10036063392769672,
-0.008171883990640956
],
[
-1.7444534615212834,
-1.4053325509659194,
-0.9122608620293907
],
[
1.35963413295714,
0.23384120362643884,
0.4759697001739252
],
[
1.5085662990869988,
0.8603459974410673,
0.931264978376731
],
[
0.5470921297583384,
0.09556396590422159,
0.36822011913883507
],
[
-1.1855416743993024,
-0.919901092681026,
-1.734868588215387
],
[
0.500858578074281,
0.7329958237558443,
0.5264121267319454
],
[
-0.3172195761689007,
0.01618874199396249,
0.3136989479970978
],
[
0.6284912984651495,
1.3693627558519876,
0.652524892570235
],
[
-0.5555702996677926,
-0.023628468268816014,
-0.7110744753949599
],
[
0.11737114073162488,
-0.9369720142042055,
-0.4583159488580442
],
[
0.4714136297834003,
-0.4211710191540957,
0.1620647538212071
],
[
-0.5915027417121287,
-0.5282022359249742,
0.5890273763482641
],
[
-0.3907384063960745,
0.622816875483825,
-0.20078372342859654
],
[
0.4707169910897905,
1.1693215522349765,
0.028444869989436003
],
[
-0.3420382595778681,
-0.13056710646216238,
-0.35497832943423246
],
[
-0.057386690637280614,
-0.712500303042142,
0.02144295586774433
],
[
-0.08974781513992774,
-0.15256865221993773,
0.0027120853743064174
],
[
-0.5314736186853481,
-0.08351346074724121,
-0.8291210217756798
],
[
0.4427918912270831,
-0.12737749663793016,
0.1104899417606145
],
[
0.0880215275316805,
0.20615848102132775,
0.40074313506149556
],
[
-0.1416990559090884,
-0.4499398298095974,
0.25938145952203023
],
[
1.3835961883283674,
-0.4929495152555565,
1.0892559672978634
],
[
-0.5604160570316555,
0.5186764657495224,
-0.8375755395484015
],
[
0.028271157943333645,
0.2166737007308431,
-0.230622768780991
],
[
-0.023975086903994403,
-0.33490008716179803,
0.19673962438156573
],
[
-0.21436627315696646,
-0.7454555745529381,
0.9785194686107593
],
[
-0.3140874640033379,
0.3269645422221945,
0.2129535477921552
],
[
1.5472283207057165,
0.011368887148456007,
0.10054451214761777
],
[
-0.02453506185357405,
-0.0434329177384891,
-0.27131113524050804
],
[
-0.6620827531332253,
-0.4163601576716703,
-0.21470922369730874
],
[
1.128220340068975,
0.10892236456135436,
0.9918948907109889
],
[
-1.0337034465298622,
0.9421024598097943,
-2.1923677601105234
],
[
-0.058270037534958026,
0.46855727236153133,
-0.48751231569531517
],
[
-1.3611559732587701,
-1.492523581553859,
2.2679299858329793
],
[
-0.5601417689816686,
0.4998618086773769,
-0.6585101920311949
],
[
-0.061511746278872514,
-0.7557265530249145,
-0.11015436006360758
],
[
0.7406560711030392,
0.9436608803776572,
-0.9105670865851653
],
[
-0.08352661745238399,
-0.833448209034938,
-0.03451838332160971
],
[
0.8645944431125867,
0.35094665782719897,
0.1352539955909994
],
[
-0.22666525908542834,
-0.3810978096138772,
0.7957389070214282
],
[
0.13347877102612593,
-0.010654005941655446,
0.25676121801783325
],
[
0.777920265590794,
0.21930758330285408,
0.7526430240679598
],
[
-0.2020924495971613,
0.14434471556897077,
-0.14818100398207207
],
[
-0.9212308233184632,
0.18300625010387858,
-0.19503059423433514
],
[
0.4259689171322191,
-0.10507033980371516,
-0.24954793129178152
],
[
0.3207291946139181,
1.1186980556720731,
-0.45640067817385777
],
[
-0.08747281537477633,
0.06915683144177473,
0.39911039747726146
],
[
0.4314982081861826,
0.3285240077072808,
0.6222486037826466
],
[
-0.1778494910880044,
-0.7501170591317828,
-0.126192467987955
],
[
-0.1104507573647394,
0.17202586263483105,
-0.001961285137953691
],
[
-0.09947161889831041,
-0.733660663223746,
0.15854517328776618
],
[
-0.3024054146188205,
-0.3722147233958261,
-0.3861665017000221
],
[
0.9960886387754607,
0.19823298796772162,
-1.4889659540604787
],
[
-0.12926450285545313,
0.32980790892837547,
0.1421174581805991
],
[
-0.690650607702937,
0.09425569960808067,
0.9230531725616536
],
[
-0.18955312454391637,
-0.4558366759391465,
-0.010943314676727916
],
[
0.2845643564483794,
0.09658178058707702,
-0.5837970921673521
],
[
0.5422644434759342,
1.2335687911224136,
-0.09808072250736789
],
[
0.12596283382243395,
-1.0634090227549458,
0.3574034952331594
],
[
-0.2511016551744166,
0.25774226195475397,
0.0789518800510464
],
[
-0.4514523964708706,
0.7187893196670743,
0.2902790468387428
],
[
0.05342035084695304,
0.17854077730198326,
-0.09802149692568586
],
[
-0.3401898962496383,
-0.20207624249564518,
-0.42315668025165004
],
[
-0.21750371875418995,
-0.5660341252325237,
0.44324050630049666
],
[
0.3561671840050827,
0.10283844287402634,
-0.38696773824037095
],
[
-0.14708756613631632,
-0.1754622497977797,
-0.05567793804618746
],
[
0.025207893305551156,
0.14229639481281814,
-0.2991781850534096
],
[
0.06072651819692177,
-0.5359462916199856,
0.8162359053133916
],
[
-0.3070148791910024,
0.37597830842774754,
0.0841151371459032
]
] |
[] | null | null | null | null | null | null | 3.037084
| 0.931889
| null |
CO_6904341192906407790578537
|
6904341192906407790578537291228674976052795676014730891185265222456768688915605948648417743507805228497907570134953966445592441441464553856566912547972751
|
13160564237337536753026801536819033463469572819865252402631273075512352417399588827219303738419583296234358715767251297464966545901644155285293693131665177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.8707437646,
-10.9623072563,
-18.4548144789
],
[
15.87285468,
-10.686667982,
-18.3982945611
],
[
14.0733545601,
-10.6980361631,
-16.9652466688
],
[
14.5182775297,
-10.6207643867,
-19.3379708631
],
[
14.5707753717,
-12.4630234319,
-18.3328892557
],
[
13.794903506,
-12.7989406137,
-19.0258650163
],
[
15.7735530309,
-13.4254132226,
-18.4878549677
],
[
16.64692663,
-13.0764723028,
-17.9368618323
],
[
15.4546835916,
-14.4030033971,
-18.079556803
],
[
16.1630861832,
-13.6169620549,
-19.9449861017
],
[
17.4000418216,
-13.1935221574,
-20.5154837839
],
[
18.1412638089,
-12.7015762897,
-19.9294143451
],
[
17.7620105242,
-13.5200755619,
-21.7989730623
],
[
18.6369666053,
-13.0572636802,
-22.2042620969
],
[
16.8112922326,
-14.1296478953,
-22.6154638149
],
[
16.9881336789,
-14.4453035854,
-23.9100918226
],
[
17.9036408344,
-14.2713722952,
-24.1666339885
],
[
15.319553841,
-14.3300235115,
-20.7863101268
],
[
14.4336922926,
-14.808936566,
-20.3777921909
],
[
15.620840855,
-14.5442140848,
-22.1195705395
],
[
14.925065911,
-15.0801221595,
-22.7966144103
],
[
13.8812882209,
-12.5234149565,
-16.937282146
],
[
13.641391787,
-11.3934624624,
-16.3255804715
],
[
13.4723411102,
-13.6875136376,
-16.5184394904
],
[
13.7345673682,
-14.5140191234,
-17.0640103099
],
[
13.0483332874,
-13.9688184217,
-15.0884359889
],
[
13.0462776441,
-12.956651953,
-14.5956881424
],
[
11.6938204912,
-14.6313129837,
-14.990902425
],
[
11.6622933665,
-15.0718555154,
-13.9911936558
],
[
10.8722179996,
-13.9048404972,
-15.1222388172
],
[
11.3596438501,
-15.6576359672,
-16.0269279174
],
[
12.3263642097,
-16.6055399346,
-16.4405302896
],
[
13.3423602839,
-16.6951439261,
-16.0411932587
],
[
11.952192915,
-17.5881456879,
-17.3652790569
],
[
12.7616489138,
-18.2300404419,
-17.7499840067
],
[
10.702014761,
-17.5657465405,
-17.9622667434
],
[
10.4161154096,
-18.4505528694,
-18.9905964018
],
[
11.1469622269,
-19.0760341719,
-18.98871505
],
[
10.0903513402,
-15.681894053,
-16.6894593292
],
[
9.3827203581,
-14.8947928501,
-16.4636669539
],
[
9.7494154379,
-16.6417551171,
-17.6380538491
],
[
8.7817028836,
-16.6311398372,
-18.1347284938
],
[
14.1750879397,
-14.7678143933,
-14.4130463023
],
[
13.9790457838,
-15.1790929037,
-13.2885308073
],
[
15.3145664971,
-14.902648246,
-15.1801740722
],
[
15.4364982752,
-14.064143042,
-15.7175469686
],
[
16.5895368509,
-15.4637907435,
-14.7359633051
],
[
16.4587400339,
-15.8945096514,
-13.7653214022
],
[
17.044080829,
-16.4554782488,
-15.7765119893
],
[
17.6380850974,
-15.9660639819,
-16.5531360941
],
[
17.6978016095,
-17.2050977762,
-15.3292003871
],
[
15.8015595248,
-17.2640527785,
-16.423122191
],
[
14.9526664781,
-17.6159826884,
-15.5566579735
],
[
15.7826603472,
-17.3650808091,
-17.6448197533
],
[
17.5008390566,
-14.1863428629,
-14.565443974
],
[
17.2611910076,
-13.1469195755,
-15.1932174012
],
[
18.419013538,
-14.1613924633,
-13.5903210457
],
[
18.6910243989,
-15.2380456136,
-12.5547839192
],
[
17.8121155437,
-15.3165869928,
-11.8906515751
],
[
18.791122446,
-16.2198573724,
-13.0304177912
],
[
19.1889563257,
-12.9763873331,
-13.2849264685
],
[
18.5144601544,
-12.1080036609,
-13.3053546051
],
[
19.7611424758,
-13.2638780653,
-11.8724961815
],
[
18.9730713312,
-13.0373031811,
-11.1629905702
],
[
20.6186722341,
-12.6693345386,
-11.6024408452
],
[
20.0050468173,
-14.7811525261,
-11.8713947259
],
[
20.1122058626,
-15.1976007213,
-10.8804419061
],
[
20.8463672483,
-15.1131375756,
-12.4936655041
],
[
20.2496863751,
-12.6018675611,
-14.3991613915
],
[
20.774322538,
-13.4932470665,
-15.0712241065
],
[
20.5672307497,
-11.2395218764,
-14.4935330114
],
[
19.9096706575,
-10.6299410187,
-13.9816788964
],
[
21.4904907455,
-10.6510148986,
-15.5214976654
],
[
21.760513649,
-11.4803560751,
-16.2224178308
],
[
20.9431943301,
-9.3332916612,
-16.1643734551
],
[
21.8466152548,
-8.8590337968,
-16.5448239666
],
[
20.2772301355,
-9.6207446368,
-16.9790554104
],
[
20.3802834473,
-8.3022111348,
-15.2098581293
],
[
19.5038241626,
-8.6610971152,
-14.6562066975
],
[
21.1867313821,
-8.0609110842,
-14.4472746423
],
[
19.8191723019,
-7.0016562545,
-16.0322889351
],
[
19.8959705173,
-7.0057172956,
-17.2849949345
],
[
19.2711089583,
-6.1914426528,
-15.1983157921
],
[
22.8454249009,
-10.3019545603,
-14.7669426958
],
[
23.6960066396,
-9.5543803117,
-15.2251663956
],
[
23.0504958651,
-11.0134477709,
-13.6093311515
],
[
22.2308452031,
-11.5087314654,
-13.2075363661
],
[
24.1226921719,
-10.7285013624,
-12.6287231985
],
[
24.3877855709,
-9.6700982193,
-12.7042714301
],
[
23.5437368497,
-11.1228284348,
-11.1868561644
],
[
24.4144264128,
-11.1845041349,
-10.5203103592
],
[
22.9375246143,
-12.4472464707,
-11.358761484
],
[
22.9158963556,
-12.8139919587,
-10.4754895242
],
[
22.4890550051,
-10.1875226109,
-10.6495294577
],
[
21.6429793307,
-10.0217125079,
-11.3066435651
],
[
22.0927813544,
-10.6077858281,
-9.696165285
],
[
22.9243811929,
-9.2133839455,
-10.4152156999
],
[
25.3866886135,
-11.5911127872,
-12.6723312899
],
[
26.398308105,
-11.1514217983,
-12.186161512
],
[
25.1893587719,
-12.931987978,
-13.0516396002
],
[
24.325167261,
-13.1983125525,
-13.5354209118
],
[
26.283639212,
-13.8772848348,
-12.6784928645
],
[
27.1219452091,
-13.3136956543,
-12.3409238428
],
[
26.6636375668,
-14.3927340073,
-13.584954838
],
[
26.0027539061,
-14.9739302484,
-11.6299869662
],
[
26.9535403556,
-15.6168814276,
-11.1793504628
],
[
24.7493815714,
-15.0202297151,
-11.0807526845
],
[
23.943377293,
-14.5689164882,
-11.5394090133
],
[
24.5204560894,
-16.21500268,
-10.2689506963
],
[
25.1926055372,
-17.0492440787,
-10.5801212916
],
[
24.9365105814,
-15.8951330875,
-8.8094825903
],
[
26.0391068256,
-15.7655302941,
-8.7858881514
],
[
24.6116215731,
-16.98523474,
-7.9753530045
],
[
24.3808903835,
-16.6550003147,
-7.0953391145
],
[
24.3498161017,
-14.5705766996,
-8.2780723331
],
[
23.2485150573,
-14.5161866767,
-8.4303223187
],
[
24.5467605533,
-14.5102739602,
-7.213939481
],
[
24.8128107232,
-13.7006445118,
-8.7838677088
],
[
23.0343077945,
-16.7421367871,
-10.4539539651
],
[
22.2311762886,
-16.1543946461,
-11.1407495164
],
[
22.8182480368,
-17.9124990135,
-9.7904327588
],
[
23.5549715534,
-18.1406153181,
-9.1396226759
],
[
21.7385521096,
-18.870580841,
-10.006768754
],
[
20.8448220288,
-18.3308160711,
-10.305725572
],
[
22.0659892007,
-19.8712183487,
-11.1134656737
],
[
22.9688481251,
-20.3965792694,
-10.7605634619
],
[
21.3043852703,
-20.6238237987,
-11.1185763174
],
[
22.2938088091,
-19.2106732885,
-12.4376566988
],
[
21.2990570466,
-18.736280715,
-13.1799147591
],
[
20.2550384214,
-18.9750056138,
-12.9934761069
],
[
21.803914915,
-17.9512328622,
-14.274834056
],
[
21.2483655061,
-17.5137969476,
-14.9652953354
],
[
23.1496854026,
-17.8822537813,
-14.1535944616
],
[
23.5029280567,
-18.6755546712,
-13.0139737528
],
[
24.8709544879,
-18.7814364952,
-12.7636727234
],
[
25.0702154096,
-19.5139140847,
-11.9804896706
],
[
25.8165672612,
-18.1721006948,
-13.6058382544
],
[
26.8766693792,
-18.2899280691,
-13.4300193433
],
[
24.059093554,
-17.3236476372,
-15.048422826
],
[
23.7490927939,
-16.7820956297,
-15.9280220328
],
[
25.4105350761,
-17.4218588221,
-14.7076490978
],
[
26.1185895259,
-16.873348558,
-15.3054941614
],
[
21.4678736275,
-19.7818101274,
-8.6936520388
],
[
21.1555897444,
-20.9545893576,
-8.882563705
],
[
20.9262775821,
-18.9095992578,
-5.1537096342
],
[
21.2334757203,
-17.6942812067,
-5.3643463244
],
[
20.3384710995,
-19.4487305025,
-4.1986798128
],
[
21.6579799486,
-19.1923064015,
-7.4882186293
],
[
21.8318287565,
-18.1939250667,
-7.2982701472
],
[
21.5111898955,
-19.9288592899,
-6.1905043309
],
[
20.9072502848,
-20.8276370896,
-6.3657118914
],
[
22.9630256542,
-20.357181198,
-5.7612558583
],
[
23.5336216454,
-19.4060567528,
-5.6826429039
],
[
22.8264032221,
-20.7370888884,
-4.7192150382
],
[
23.7741875991,
-21.3583088522,
-6.5963165285
],
[
24.5897583361,
-20.8604159484,
-7.6521561847
],
[
24.5527816346,
-19.8255979631,
-7.9616643943
],
[
25.5693403156,
-21.6702639996,
-8.2503284569
],
[
26.2092009526,
-21.279151334,
-9.0346364725
],
[
25.777218106,
-22.957854038,
-7.7883952373
],
[
26.7634195492,
-23.7687742657,
-8.2930902248
],
[
27.259338719,
-23.227518264,
-8.9094726089
],
[
23.9877274953,
-22.6812814065,
-6.1960034878
],
[
23.4357632306,
-23.0894040393,
-5.342185339
],
[
24.9378517907,
-23.4859115306,
-6.8310412392
],
[
25.1559853782,
-24.5190277973,
-6.5305050772
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_113215",
"chig_aimd_train_dir67_file6785_ix189_1349789"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887685700350067423061911
|
4887685700350067423061911674150891242476954829135748566414686009204111884881961984738843242699573420021936840134837162741772950510229326625926831914697577
| 2025-04-16T16:09:45
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.403895
|
[
[
-1.7958143948088632,
1.044931789590641,
0.3610519244005643
],
[
0.02777277052374295,
-0.04408746858133503,
0.1368236490190132
],
[
0.7048617404484698,
0.8796262767028916,
0.42244963592402446
],
[
1.5488457736544208,
-1.1510028199519866,
-0.518844686537925
],
[
-1.4390484351388686,
-1.6114119039978267,
0.2905401319242308
],
[
0.8130152663456758,
0.017604136795742745,
0.11974674099090837
],
[
0.17462038121581921,
0.9048448776888434,
-1.1708482769803983
],
[
0.21304371816202414,
0.050519644308141515,
0.04725206569953366
],
[
-0.4264709481563984,
-0.05642215856939949,
0.12018360890897517
],
[
-1.2940934416521137,
-0.23501865662654486,
0.12467822782644122
],
[
-1.0343221109968193,
0.5580804221350261,
0.42247908680711865
],
[
0.21619189865103428,
0.12129992608810021,
-0.08231851082592156
],
[
1.370407961516015,
-0.6158094483353249,
-0.024617925966295456
],
[
-0.7332265327711133,
-0.8867926156246356,
-0.08537131268577768
],
[
-0.6353497160637803,
-0.527707116592845,
0.023282497264625005
],
[
0.48198553081000445,
-0.19324448783619053,
-0.054596402460678775
],
[
-0.03370163629122693,
-0.17097612083275326,
-0.2743012066921621
],
[
0.012105085755068058,
1.8170616681574292,
-0.6085542016520236
],
[
0.43007808676665,
0.9063482986032739,
0.420970574642363
],
[
1.8478353157742162,
-1.6155819618296259,
-0.4195368012704619
],
[
-0.8094831658535251,
-0.16301252367529723,
0.12864069271539894
],
[
1.1358191549910814,
0.76811873795051,
-0.9244280169559803
],
[
-0.4590850569149141,
-0.7615761737940184,
0.18011815332135075
],
[
-0.5587583067413879,
-0.06532929148928025,
0.5362823848910497
],
[
-0.2297207848050255,
0.12807129174170043,
0.4926641548925962
],
[
-0.5614329247582774,
1.358016465038486,
1.0260025154394221
],
[
0.47519802064107597,
-0.5250946684296054,
-0.8904706943182527
],
[
0.1950640724025609,
-2.4695322549645753,
-1.4231670947305461
],
[
0.13373928467250742,
0.8521221315397041,
0.754266362839461
],
[
-0.4771068340633589,
-0.6517083360195544,
0.5933684849526122
],
[
-0.8352003937192646,
1.9675031328610995,
0.3022700869538441
],
[
-0.1623540652774182,
0.2546477504823997,
-0.519413222189548
],
[
-0.09316093384668693,
0.40233191809388447,
-1.5086501618575874
],
[
-0.16358353828418692,
-0.0007823926555270167,
-0.12880251882808585
],
[
0.1721011592610991,
-0.16070936012561055,
0.13248669559331094
],
[
2.6035946830095376,
-1.655545765271195,
1.0737342770574865
],
[
-1.8177164829507193,
1.8388497596398135,
-0.7891748404277003
],
[
-0.05402318645065966,
-0.11386528562129467,
-0.12828373103239268
],
[
0.11679526072691399,
-1.1034372355472344,
0.2406019024167175
],
[
0.010018201022641695,
0.3448348526326118,
0.06561050483701047
],
[
-0.3035733654029268,
-0.7917210533562179,
0.3978017420583004
],
[
0.09339404290620328,
0.33416640016611604,
0.03193811534348254
],
[
2.586327270789015,
1.8616133983591414,
0.04685539988317926
],
[
-0.12422589839883537,
-1.9321378822259168,
-0.01634876943403319
],
[
-1.7610599635980464,
0.25425482078934647,
-0.38060423316733555
],
[
0.14002905233169397,
-0.7614303860722543,
0.09876235956386249
],
[
-0.4880685218679304,
-0.29301372310572665,
0.9501527796545098
],
[
-0.020105138006380942,
0.3624187387148752,
0.024192579349071364
],
[
0.2493257911419716,
-0.9542125415753364,
0.8139693846161254
],
[
-0.13889491169472298,
0.25523375040157303,
-0.2588010705906551
],
[
0.6247334740836495,
-0.12294899866736474,
-0.011960234104983147
],
[
-0.07512502582547974,
-0.17840223869345598,
1.3121258883850184
],
[
-0.23545579937961048,
0.09550155659037471,
-0.9937528378893765
],
[
-0.12837140067588598,
0.5885706604452311,
-0.4196628552950812
],
[
0.7096004863156534,
0.9082159031025616,
-2.586664953205023
],
[
-0.16783389147386665,
-0.28087968443592864,
0.5981229481163636
],
[
-0.5642670151029626,
1.6434694746048177,
1.4875889980625965
],
[
1.1426667288523815,
-0.926798447051919,
-0.2490846383967464
],
[
-0.11406553965332517,
0.1150108931363363,
0.030610727606382285
],
[
-0.5976491842799863,
0.08607144260021443,
0.07106420266059836
],
[
-0.20474394337820725,
0.44061725521700545,
-0.7123340224255629
],
[
-0.6396666718418933,
0.3820649213211534,
0.4045326117272191
],
[
-0.16413532532771186,
-0.6462159027879608,
-0.2106114583547607
],
[
0.31510661476524715,
-0.14947752312286627,
0.16030116212385903
],
[
-0.3722562071538203,
-0.20736484884022321,
-0.1023297396179938
],
[
0.22387155587988045,
0.6494631218375452,
0.8959813782264527
],
[
0.5160798954300281,
-0.044924689458562546,
-0.26447774939588103
],
[
0.22669831275603214,
-0.6757373504483719,
-0.2954614689127766
],
[
-0.14600294205849387,
-0.15214978735486465,
2.060058779358199
],
[
1.0807144220703586,
0.2478717044704033,
-1.3011980787560473
],
[
1.1515668630037768,
0.26672311596165194,
-1.5152817671114278
],
[
-1.2037662797768955,
-0.6689382754403831,
0.9618345950211076
],
[
0.03790998054316222,
0.970706056535049,
0.05099344079818199
],
[
-0.5298030518322631,
-0.6733592140879109,
0.35599583118614864
],
[
0.04318006681841207,
-0.43634657240082686,
-0.769838032232549
],
[
0.35051147701506574,
-0.7398979401192916,
0.34059988203945163
],
[
-0.4857417524408677,
0.1425565492689041,
-0.6479089707361496
],
[
1.3104441757482177,
-0.11997516424975133,
-0.16116842709239607
],
[
0.062732631372212,
0.4874378843911227,
0.3160586758549133
],
[
-0.30903541440088556,
0.5790201687255763,
-0.432854869932368
],
[
1.0371300103824561,
-3.1505021699080076,
0.980542621555978
],
[
0.16327603601641857,
-0.7554019756124158,
-0.14752389254780124
],
[
-1.5079888217739283,
3.3849737742721957,
-0.3131051003141951
],
[
-0.9974796304062544,
1.6926477989462145,
-0.7388450717289596
],
[
0.618598803161386,
-0.6455929770179524,
0.0826660791384722
],
[
0.3585915987697553,
-1.5796515960140434,
0.0010242229642641709
],
[
0.07595110091899167,
0.8144269304664322,
-0.5432565760526599
],
[
1.1305453570827777,
-0.0030817085152298074,
0.9059344787291697
],
[
0.10487126946697668,
-0.27736604959033406,
-0.16352512088066984
],
[
0.8597958267538722,
0.6316390707833693,
-0.3675545340789562
],
[
-0.9007781224418087,
0.6526926616496296,
0.01520111562276249
],
[
-0.8340102928669345,
-0.9733326573401597,
1.038324875948479
],
[
0.78107573601012,
0.05159538114728842,
-0.2007988611226419
],
[
0.7193716569336888,
0.45431406283415304,
0.6263029642433472
],
[
-0.36715697845027884,
-0.5936155779434065,
-0.3455541883433046
],
[
-0.3976522889628387,
-0.15098162976422458,
0.16186819509539868
],
[
-0.3497608101145045,
0.1461934625777435,
-0.547217299412912
],
[
-0.6042832521642619,
-0.38365173152805554,
-0.42406817188589246
],
[
-0.550224647373553,
0.3247064162375168,
-0.40223806874462503
],
[
0.5692519750331719,
-0.4344232852423176,
0.6047432796929741
],
[
-0.33139744299501867,
-0.023912429966534695,
-0.10305879523577446
],
[
1.4420176980436301,
-0.15000514101332435,
0.32112069843034363
],
[
-0.35523605391354646,
-0.27407977403838885,
0.2936793326558529
],
[
-0.2306954422296463,
0.05098124465496587,
-0.0673167539805894
],
[
-1.3856851492895472,
0.565113887858813,
-0.767429019112366
],
[
0.43268882605484726,
-0.16590401099652366,
0.4290801989817802
],
[
3.51181023508522,
0.29685726607434204,
0.42213691179127805
],
[
-1.87246572632442,
0.2581498966808148,
-1.2114792138097108
],
[
-1.3489915258650902,
-0.4331650389159667,
-0.6878514812681544
],
[
0.6113562914067441,
0.2506941565052859,
0.2939804211999353
],
[
0.6446999510302661,
0.11219153503604463,
0.20968972163368008
],
[
-0.07449986600067872,
0.31184570294621533,
0.005602345462023187
],
[
-0.04726071619915081,
-0.7837971086304766,
0.46726367300245747
],
[
0.16835909299324575,
-0.5157758490082848,
0.13895284201443023
],
[
-0.4282987151865464,
1.4222097410262984,
1.1540319234157541
],
[
0.11070856619935007,
-0.41517128949512705,
-0.059747403547270185
],
[
-0.7470669076609254,
-0.24596385161004702,
-1.0196725320728304
],
[
0.5844405788606405,
-0.16419621080394137,
-0.34626105579692096
],
[
0.41803756002492476,
2.2259426620924803,
2.581747431252798
],
[
-0.6001613067840926,
-1.5378334481815965,
-1.7047994841998495
],
[
-0.13191626875035933,
-0.2566642965030917,
-0.04064743781379775
],
[
-0.29553794651319804,
0.7249813549122157,
-0.1160315622935857
],
[
-1.9282466513032936,
0.24397876195159923,
-0.011394210064290283
],
[
0.17949402480808005,
-0.010315814672728803,
0.18646647988326173
],
[
1.7169855537608645,
-0.484874335088569,
0.5749826929299038
],
[
-0.24621397050696722,
0.2198958526516219,
-0.14665736228668688
],
[
0.005387236734361961,
-0.036630090280367504,
-0.45244242288631803
],
[
-0.401366115254276,
-0.8683358209323737,
-0.0049971805636728735
],
[
-0.3362513175153328,
0.7191730437482354,
0.4358969477849919
],
[
0.49174118549572865,
-0.09121742318608435,
-0.2749892411455111
],
[
-1.1886495711524419,
-0.8520994073112351,
0.8668215127423948
],
[
0.4901654584863542,
0.0009646381922866139,
0.23323481965799464
],
[
1.2155833874336677,
0.1905885858106086,
-0.10727793424454561
],
[
-0.30161975115469336,
1.1523626545457821,
-1.400678195770213
],
[
-0.3693290457055159,
-0.259737398056922,
0.31352541010386603
],
[
0.1963308413350147,
0.1705786522805111,
-0.1304276290608173
],
[
-0.6630632854960887,
0.18130025402618968,
-0.03479785514063437
],
[
0.8943033500113197,
0.11038905554692915,
-0.016144063619249083
],
[
-0.5361637895073398,
0.058784825256905614,
-0.001821747871559338
],
[
-0.2982976871878489,
-0.03319861205145769,
0.17767589332972336
],
[
-0.2424584019493686,
-0.5357297815059441,
0.7991067024436252
],
[
0.3068679241007778,
-0.16711494488599404,
-0.21339921859360084
],
[
0.7377060194368112,
0.531210030152346,
-0.13667738509799363
],
[
0.681531206924096,
-0.3176157821128313,
-0.481864611573928
],
[
1.292560999794488,
-1.061960345706919,
-1.4598658447801303
],
[
-0.2556588303472141,
0.6032370233521199,
-0.2751811875413884
],
[
-1.1942411272999065,
1.0423667926423508,
1.0353128449083033
],
[
-0.7221227389453067,
-0.3793669314448076,
0.7893789312651602
],
[
0.810623001833591,
-0.8930438193075485,
-0.49586912554423906
],
[
-0.798299835867508,
-0.655742081134203,
0.4605749211168273
],
[
0.1436395624326739,
0.16445067263807103,
-0.16787173979068795
],
[
0.5015012375414344,
-1.0738122267938919,
0.16603907198991702
],
[
-0.003095779522943008,
-0.12209844965326248,
0.10841940290777298
],
[
0.3104971284239565,
0.5098428253410163,
0.22461873428075332
],
[
0.8090706466836729,
0.6664968862131084,
-0.7423738878068171
],
[
-2.0321945785774145,
1.1166190377513463,
1.5923763503362127
],
[
0.6664977188815208,
-0.3368504523705401,
-0.48983845926049935
],
[
-0.07968315067564945,
0.14924314873389982,
-0.8089246058960188
],
[
0.2372223571180352,
-0.031158601652596898,
-0.19733216863907793
],
[
0.9319040377775131,
-1.13934493155712,
-0.5743738327253313
],
[
0.366265187859518,
-0.07035897333242064,
0.26209011626169754
],
[
-0.05720057564142835,
-0.03451254375816888,
-0.2053193063665837
],
[
-1.096366046679002,
0.9391639484923792,
-0.8589810389432834
],
[
-0.09309215434737173,
-0.09830520283637592,
0.03074353549701281
],
[
0.3936197465914525,
-0.7693464422171871,
1.8724794844011936
],
[
-0.273577171575103,
-0.052122756856410865,
0.28783494735742016
]
] |
[] | null | null | null | null | null | null | 3.718886
| 1.128502
| null |
CO_3275192383536244078871341
|
3275192383536244078871341017447700638302933787549084164481080750718186754562124097600439677024150000456670588855699178608139135900875285601766323734860646
|
3349065673032493523260410336106109196247536910411681543186741962285860293454234767346908196153533524156482929316801463598426211186802690451009898500295563
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.8374312794,
-8.8719658777,
-17.0360221317
],
[
13.5856382426,
-9.0094684795,
-16.0515075923
],
[
14.0820207496,
-7.9182586278,
-17.2430715581
],
[
14.5828767725,
-9.4780395064,
-17.2685602372
],
[
12.6484230047,
-9.1465779312,
-17.9019317064
],
[
11.750451419,
-8.6803277587,
-17.451656696
],
[
12.8560741772,
-8.573210813,
-19.2736311719
],
[
13.9041303105,
-8.3132589895,
-19.4496586393
],
[
12.6667214165,
-9.2996476346,
-20.0728546119
],
[
11.9856456316,
-7.3025834934,
-19.3488785276
],
[
12.4981393209,
-6.0030664543,
-19.3125635019
],
[
13.5694758776,
-5.8681938363,
-19.3817240511
],
[
11.6700360013,
-4.829676464,
-19.1226320404
],
[
12.1864335183,
-3.8382431938,
-19.0594160323
],
[
10.3037573064,
-5.0113392716,
-18.9657698644
],
[
9.3416526198,
-4.0401786423,
-18.7381132823
],
[
9.7518817981,
-3.2667282009,
-18.3123992302
],
[
10.5538255845,
-7.4798715317,
-19.2339530913
],
[
10.0936091693,
-8.4874587878,
-19.3981367127
],
[
9.7495347672,
-6.3081533319,
-19.0612939174
],
[
8.6877409706,
-6.3660710088,
-19.0110472043
],
[
12.3742291992,
-10.6477675948,
-17.5699239963
],
[
11.9091175548,
-10.757742968,
-16.4362945343
],
[
12.8331955781,
-11.5784048253,
-18.4216910799
],
[
13.4352777301,
-11.4370538937,
-19.3025553792
],
[
12.4164847159,
-12.963306058,
-18.1271392008
],
[
11.8464231879,
-12.8507890549,
-17.1605217155
],
[
11.5195079943,
-13.432308209,
-19.2458995151
],
[
12.0388880751,
-14.0718402072,
-20.0184659726
],
[
10.8396903042,
-14.1515958486,
-18.8336084688
],
[
10.7050794994,
-12.4341926803,
-19.9417927002
],
[
9.7338435396,
-11.721839881,
-19.2015110379
],
[
9.6261147148,
-11.9326765675,
-18.090236277
],
[
8.9436364913,
-10.7491714805,
-19.8854373815
],
[
8.1484217638,
-10.1917354238,
-19.3803643505
],
[
9.1271867083,
-10.4915534692,
-21.2668573111
],
[
8.558145293,
-9.5961114917,
-22.0552182057
],
[
7.9957285933,
-8.9926207651,
-21.5412939187
],
[
10.9335721011,
-12.0794987618,
-21.2845793369
],
[
11.6815424335,
-12.6664834957,
-21.8257333113
],
[
10.1702917023,
-11.1437338327,
-21.9474202738
],
[
10.2797320946,
-11.0099540153,
-23.0176331054
],
[
13.5476717542,
-13.9465761778,
-17.9408438648
],
[
13.3091274269,
-15.0992967569,
-17.700842086
],
[
14.7970085236,
-13.3319343306,
-18.0450683246
],
[
14.7190191663,
-12.3344615031,
-18.2665479535
],
[
16.1144179293,
-13.8266150192,
-18.4666777631
],
[
16.0001774618,
-14.7343597111,
-19.0794213062
],
[
16.7287531762,
-12.6388931705,
-19.2947513956
],
[
16.9520963829,
-11.8767182722,
-18.5363237671
],
[
17.6497010279,
-12.9786126998,
-19.7360215075
],
[
15.8351400693,
-12.1910006952,
-20.4911818265
],
[
16.2279928757,
-12.5484824643,
-21.5890784711
],
[
14.7826673424,
-11.5287206128,
-20.1560164281
],
[
16.8190423869,
-14.1524535176,
-17.0633211426
],
[
16.8698570626,
-13.2575946341,
-16.2375660293
],
[
17.4678377571,
-15.3511906828,
-16.9768362843
],
[
17.2162690464,
-16.512885784,
-17.8040721345
],
[
16.2202950096,
-16.5493549332,
-18.2387027768
],
[
18.0000120677,
-16.5720669686,
-18.5936313382
],
[
18.0350405995,
-15.6737967526,
-15.6295516386
],
[
17.2338016717,
-15.8329707766,
-14.9219378491
],
[
18.6052743586,
-17.0469510778,
-15.8931287676
],
[
18.6719197331,
-17.6119946186,
-14.9676272062
],
[
19.5998904249,
-16.9642262199,
-16.3635678571
],
[
17.4661077284,
-17.6428270569,
-16.8067954477
],
[
16.5536469806,
-17.7744141445,
-16.181972627
],
[
17.7098112319,
-18.575373558,
-17.2736912819
],
[
18.9755835285,
-14.5570529807,
-15.12930007
],
[
19.9010797256,
-14.1410645174,
-15.778789681
],
[
18.7841090665,
-14.1585851171,
-13.8062431315
],
[
18.0538863298,
-14.5767447907,
-13.3076983823
],
[
19.7786221135,
-13.3736829714,
-13.0546481045
],
[
20.2695102173,
-12.6756731726,
-13.7775970208
],
[
19.190234873,
-12.4508176223,
-11.9337525785
],
[
18.3310237388,
-11.8623612575,
-12.3444556852
],
[
18.9349783568,
-13.0522820436,
-11.0347670765
],
[
20.2509513118,
-11.4594942142,
-11.4683665753
],
[
19.7430356955,
-10.8097420653,
-10.7676417989
],
[
21.0167188854,
-12.0546077979,
-10.8945520063
],
[
20.9921604031,
-10.5603960965,
-12.5934364134
],
[
21.952359755,
-11.1224042869,
-13.2186869485
],
[
20.6172556898,
-9.4325621923,
-12.7134680184
],
[
20.8650632676,
-14.3516053272,
-12.4747260842
],
[
20.569916657,
-15.1672953931,
-11.6111152969
],
[
22.0403200117,
-14.0710767886,
-13.1016174846
],
[
22.0374280032,
-13.1752067418,
-13.5502162008
],
[
23.2240293346,
-14.9143251863,
-13.1823565522
],
[
23.1194322183,
-15.6318377126,
-12.3573352462
],
[
23.4628707605,
-15.6390635808,
-14.5371092212
],
[
24.4483838558,
-16.1826822252,
-14.4720199194
],
[
23.6202639514,
-14.6195064035,
-15.5908404685
],
[
22.688217803,
-14.2999697236,
-15.6873988295
],
[
22.3118831166,
-16.577305999,
-14.8704958612
],
[
21.4334949658,
-15.9256822871,
-14.7674924491
],
[
22.4750881536,
-16.9439314135,
-15.8898391275
],
[
22.3145109455,
-17.3770661959,
-14.1036306084
],
[
24.531869476,
-14.1494113298,
-12.807239457
],
[
25.5695388928,
-14.7707644235,
-12.5802938832
],
[
24.4236503911,
-12.7885736655,
-12.6956221893
],
[
23.5559813573,
-12.2543741293,
-12.7645725258
],
[
25.4943080209,
-12.221654668,
-11.9160096631
],
[
25.4240841236,
-11.1280461655,
-11.8472508723
],
[
26.4624117318,
-12.4241846334,
-12.4003755888
],
[
25.7151878751,
-12.9296456425,
-10.5208272337
],
[
26.7917211539,
-12.8457785312,
-9.9615607507
],
[
24.6111611509,
-13.5750432698,
-10.0230735195
],
[
23.7666958246,
-13.5269178157,
-10.4921890859
],
[
24.6152917912,
-14.2016036775,
-8.7360458507
],
[
25.2878771518,
-13.6737692729,
-8.083944492
],
[
23.1798606839,
-13.9329517846,
-8.2054565988
],
[
22.4770369844,
-14.4268189845,
-8.9015140459
],
[
23.1231807273,
-12.473448269,
-8.2999515125
],
[
22.2098357823,
-12.1443815978,
-8.3667892573
],
[
22.97935454,
-14.5282648904,
-6.8192695996
],
[
22.9519390418,
-15.6056246468,
-6.8537178155
],
[
23.7709002524,
-14.2259016719,
-6.0635175675
],
[
21.9972895932,
-14.1974830337,
-6.3943520072
],
[
24.9984516686,
-15.716557771,
-8.8637198412
],
[
24.6806991348,
-16.4101015895,
-9.7809561107
],
[
25.7995360891,
-16.0605260388,
-7.8000024083
],
[
25.8184585561,
-15.4413175436,
-7.0045323189
],
[
26.1061645702,
-17.3785317045,
-7.2837228885
],
[
26.013294609,
-18.0956370774,
-8.1122523568
],
[
27.4790584491,
-17.3073341231,
-6.6855898922
],
[
27.4979281122,
-16.5717155642,
-5.8651322475
],
[
27.7077965643,
-18.2373006813,
-6.1334731004
],
[
28.6061666395,
-16.9558269084,
-7.6772945289
],
[
28.4231978663,
-16.3759431925,
-8.9077263082
],
[
27.4719435534,
-16.0214217529,
-9.2960737602
],
[
29.6346634737,
-16.0819826438,
-9.5241337867
],
[
29.6494451239,
-15.7374398848,
-10.475046054
],
[
30.6227952441,
-16.6060664483,
-8.7205048198
],
[
30.0335546065,
-17.2063398889,
-7.5510403665
],
[
30.9050778393,
-17.805864983,
-6.642427445
],
[
30.4834360505,
-18.3522512224,
-5.7919123185
],
[
32.2762676909,
-17.7325758206,
-6.8216831441
],
[
32.8099195276,
-18.2550132806,
-6.0465711723
],
[
32.0264046176,
-16.4927500941,
-8.8912468725
],
[
32.4737904939,
-15.9808208435,
-9.7484856694
],
[
32.8409296749,
-17.0180513121,
-7.9102214988
],
[
33.9056163429,
-16.8438873549,
-7.9301870489
],
[
24.9467676393,
-17.6951605875,
-6.1876123762
],
[
24.2525800485,
-16.8259703628,
-5.6500711134
],
[
24.5355141247,
-21.1140377549,
-4.6697782208
],
[
24.1446432968,
-21.5744869156,
-3.5833117365
],
[
25.3963624115,
-21.6097360745,
-5.4934080273
],
[
24.9029957349,
-18.9921148019,
-5.9330726268
],
[
25.5338804748,
-19.6149749985,
-6.3808055291
],
[
23.8767885399,
-19.7550863509,
-5.2347906673
],
[
23.4417939308,
-19.195146724,
-4.3995180921
],
[
22.7799044334,
-20.085685917,
-6.3187202676
],
[
23.3502567115,
-20.5313643125,
-7.146132899
],
[
22.0995950669,
-20.8996357756,
-5.9830086277
],
[
22.0041905111,
-18.9348111816,
-6.8780781314
],
[
22.3893860686,
-18.3416603271,
-8.1228845417
],
[
23.2374532421,
-18.6774598853,
-8.6683676843
],
[
21.6611618367,
-17.2286584579,
-8.582893419
],
[
21.9343046806,
-16.7666848797,
-9.5268829381
],
[
20.5097276191,
-16.7021959845,
-7.9417152826
],
[
19.6870057527,
-15.7122992098,
-8.424840083
],
[
20.0433337044,
-15.4156258376,
-9.2793744644
],
[
20.9581472471,
-18.3520508449,
-6.184171892
],
[
20.6942430067,
-18.7214147696,
-5.199206792
],
[
20.1700986532,
-17.3096428183,
-6.7668998583
],
[
19.3247350159,
-16.8970714716,
-6.2379698227
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_158837",
"chig_aimd_train_dir55_file5538_ix166_1100366"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887230166230420983864577
|
4887230166230420983864577420513524538813957626897672443723973414910963916247793403062521952953652585628863618001118655137459775956289498882372791947750578
| 2025-04-16T21:38:17
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,761.883975
|
[
[
-1.8401214756022464,
-0.30104454327121727,
-0.9164250422018083
],
[
0.13071154449917974,
0.5484186113562841,
-0.5679737555494792
],
[
0.7019596678980798,
1.2037749248342355,
0.04948514632451454
],
[
-0.13647306840602966,
-0.6351726107578408,
1.5198704394635485
],
[
-1.3588917981829796,
-2.2823329778979544,
-1.2961900299647964
],
[
0.5795624644376558,
0.6438266805088335,
-0.14975243975587046
],
[
-0.40281894203867136,
-0.13971985207343768,
1.7073438658020874
],
[
0.2297996053057837,
1.2414794539706364,
-0.013047394283983077
],
[
0.22901457042467369,
0.10936975512239679,
-0.5917931497871965
],
[
2.0311443115955865,
-1.4192183933606397,
1.5751350392771644
],
[
-1.7799288393568458,
0.8090997274919172,
-1.5864931235053688
],
[
-0.13996858318967062,
0.23462925625025893,
0.10365290142684447
],
[
2.2582240164169973,
-2.07879015054114,
0.5885885192778789
],
[
-0.11933111972304938,
0.5490940605435968,
0.20954258150603053
],
[
-0.9330647775443229,
0.35351918688714085,
0.7692803756930585
],
[
0.1898109714744675,
0.6826568249549642,
-0.09542805591558429
],
[
0.0764027310139767,
0.36189770870097365,
0.2240757718897161
],
[
-0.7058675331409797,
-1.1948649673724854,
-1.8445941975173785
],
[
-0.31008206498951096,
0.10143891503143689,
0.08114250002927487
],
[
0.1520529338685881,
0.8688217183257793,
0.4100203346678919
],
[
-0.3172338948002267,
0.5792862607060927,
0.07033037416570902
],
[
3.146135939752082,
1.5056804690129268,
-0.792482036093221
],
[
-0.7701980688021759,
-0.648667828263904,
0.5185620745249533
],
[
0.01387478912971719,
0.44648526816192313,
1.577237165106903
],
[
-0.3285384215784579,
-0.35739396852691224,
-0.6327425741208155
],
[
-0.6611428582542506,
-0.4272935918941328,
-0.6915281966713317
],
[
0.7352469482508979,
-0.5195984473730773,
-0.13866027879758927
],
[
-0.5764624317750772,
1.123058391841786,
-0.11033030072222534
],
[
-0.2591020176355302,
-0.38481643055153186,
-0.3464093605718923
],
[
0.28021962872969,
-0.43756732415837485,
0.7113647392496819
],
[
-0.6108555638079554,
0.3405320277272613,
1.0478543305455985
],
[
-0.21596189985294048,
-0.9997624752139966,
-0.0888971518380042
],
[
0.3043657283102931,
-0.46232187577276,
-0.19007260078767596
],
[
0.5476243354884803,
2.6355083434804003,
-2.0645312536497182
],
[
-0.05061683521560475,
-0.030278808561934257,
0.24412910485938386
],
[
0.6913434558504736,
0.19642130014557546,
0.2528086825636358
],
[
-0.5135789704112708,
-1.0409221836965348,
1.8801720452692927
],
[
0.07319692769392136,
1.5157942473078407,
-1.3151004085295597
],
[
0.7459944334669629,
-1.252861443401463,
-0.10952720020193378
],
[
-0.16750730041880219,
-0.18683865545219422,
0.47004818964408357
],
[
-1.2774483837624926,
-0.3392285751253081,
0.9505916938688057
],
[
0.4613843346786765,
0.0845583725282997,
-0.726950732716373
],
[
-0.23293167121199018,
-1.3858665676001718,
-0.7675769946295666
],
[
0.3743173716841764,
0.22680632563171726,
-0.5654272079209134
],
[
0.7471875656676961,
1.3572728567714596,
0.756779630942919
],
[
0.087900594689911,
0.07765284385704495,
0.595808217006478
],
[
-2.4434887571381263,
0.3287159894779599,
0.2551879101006764
],
[
0.5708709164446917,
0.16968260582897615,
0.5809959520900038
],
[
1.3518560548661822,
0.9569592996977151,
-1.5115837914523498
],
[
0.4035547896184037,
-0.5147763448670851,
0.4439982073443452
],
[
-0.2552325748696968,
0.10619607484354322,
-0.5331756636697864
],
[
-0.5856109079198852,
-1.3953652869367767,
0.4440040850037264
],
[
0.010448894677219572,
-0.036224237900091265,
2.4605477355839795
],
[
-0.7292355394650476,
0.5063206733315961,
-2.0943329459325173
],
[
1.4877452458411484,
-1.7604027977410037,
-0.023748035099007084
],
[
-0.942294340898345,
0.2837285043038689,
1.0162593072416655
],
[
0.8462163437487074,
0.286815412914968,
0.032720181462377255
],
[
0.8212055996560413,
0.19746039957457917,
-1.7886949819223181
],
[
0.2678500646292967,
0.02110776873583478,
0.1466862063558727
],
[
0.026844737087936315,
0.4607379907898555,
0.2951967511072543
],
[
0.5907409589603765,
-0.27630827498710187,
-0.4627632771077385
],
[
-0.5950149751713429,
0.11857115469188366,
-0.4523586499133034
],
[
0.2265981149904132,
-0.2563839321506054,
-0.10122982546236425
],
[
0.1187089068913548,
-0.29379302999007845,
-0.051151650517666264
],
[
0.8190005603643585,
-0.42049097396368357,
0.0782299238838795
],
[
-2.4350274773359772,
-0.3221243142119716,
1.8638548083893847
],
[
-0.3543555233943226,
0.5541854686947948,
-0.47936859276807087
],
[
0.36707526810032487,
0.5492615221343293,
0.08478269503126878
],
[
-0.529044246006142,
1.5203491040705488,
0.0678277865312656
],
[
0.45217836903861475,
0.1022142735436766,
0.5227214736568465
],
[
0.5901386621421132,
-0.19693573139836615,
0.1394061755421804
],
[
-1.3389879645681295,
0.057823082356092,
-0.30207209146685365
],
[
0.8642899803566373,
-1.7942220552483208,
-1.7885480703703114
],
[
0.05026534030005079,
0.4220642410637614,
0.949312625389869
],
[
-0.501952337014392,
0.5112343666418077,
-0.7005765240310157
],
[
0.3945306259695094,
0.42489734091399534,
-0.0909500359435931
],
[
0.6276477155658695,
-0.19851486799440943,
0.7861757783341037
],
[
-0.08397349099709195,
-0.07171325680346737,
0.1097870825441595
],
[
-0.35372233621064436,
0.12367252765264383,
0.26612644101574123
],
[
0.6577985380947768,
-0.44226500260177054,
-0.1546830177311101
],
[
-1.7914747284079742,
0.6920144124379536,
-0.04023762889799358
],
[
-0.19020285080802019,
0.6847297284772512,
-0.8117706474814459
],
[
0.8076639894579452,
-0.3419928274477618,
0.7674459064985328
],
[
2.433440367803829,
2.1095886312688132,
1.9521774108594543
],
[
-0.29625113517178786,
-1.0800023926168134,
-0.7469429244227827
],
[
-0.42286683273113423,
-1.2848440983415903,
-1.0408143721851062
],
[
-0.8334083470755508,
-0.5019746476297933,
-0.7643647721435481
],
[
-0.03633921416946003,
2.204573342956457,
1.093831839413998
],
[
-0.500003612652227,
-0.6294382057183028,
0.29878252333719946
],
[
1.0060001902128572,
0.5944330215852714,
-0.15334178211966204
],
[
0.3206378868081133,
-0.393088838844424,
0.3627097127867724
],
[
0.17056437446626413,
-0.06407562211805862,
0.23495627724522256
],
[
0.048903443083194435,
0.262461546238653,
0.2847515925533358
],
[
-1.1734401887106052,
-1.975164944862991,
-1.0015036746617854
],
[
-0.26502602617060883,
0.9295708655113188,
0.025164409510684216
],
[
0.8452197049664562,
0.8220945248878538,
0.6340300345912022
],
[
0.05679826074133529,
-0.18797661384662445,
-0.23849933848366392
],
[
-0.4193461991170542,
-1.5444162008341074,
-2.4763701578992823
],
[
-0.012952418383342228,
0.6295152819692168,
1.1911783660727655
],
[
0.42508931180012005,
0.528969708577544,
-0.3351630716020305
],
[
0.3473937052499378,
-0.1563836640503066,
-0.07027509151386192
],
[
0.3840938158688232,
-0.5357662692534642,
1.0088172435087526
],
[
-0.24035714960512133,
0.41973368109062537,
-0.9773162600337814
],
[
-0.3634690982154158,
1.024354338114758,
0.5347614071903564
],
[
-1.6103923940456222,
-0.07216610868968489,
1.1625580044125812
],
[
0.6413919798402437,
-1.126912498270456,
-0.2399776160774079
],
[
0.13622623664454123,
-1.2494160002892456,
-0.056475313290859495
],
[
-0.23855871917024626,
0.5309776857327769,
0.22508086797074373
],
[
0.5145259756254136,
0.7027839334344211,
-1.8020374918511513
],
[
-0.049715893435723975,
0.6238587885701437,
0.09432558388966845
],
[
1.7478398668103825,
0.7005826955733659,
-0.7157352660834609
],
[
-0.8140704150501568,
-0.010124145832988967,
0.20497602656847047
],
[
-0.153521951427668,
-1.3149662373484894,
0.25373272681025133
],
[
-0.0723154366127708,
0.6297329267980555,
-0.005568429190482415
],
[
-0.5267613277276575,
-0.5879505891496166,
1.243901719035813
],
[
0.06057573446468355,
0.10121743611830736,
0.029868022757371805
],
[
0.6595564943140793,
0.59472775082844,
-0.3473185555651543
],
[
-0.45424008323896853,
-0.6609460709527996,
0.026909815838752193
],
[
-0.25667158099113035,
-0.08757498052360482,
-0.24643425211911166
],
[
0.5979497748557044,
-0.6762628757832446,
-0.15055447903210709
],
[
-1.5978025973135792,
1.255268383014031,
0.6531514973196338
],
[
0.2581380978238346,
0.5985743333088743,
-0.06397668423961263
],
[
-0.08658821131106458,
-0.030786475064159265,
-1.6073257470325566
],
[
1.075389708937665,
0.11026572266091231,
-0.7487948959807993
],
[
-2.293857217570362,
0.8609520929688198,
0.4900558891193885
],
[
0.682965508196886,
-0.34458495686905705,
0.061027478847489866
],
[
-0.4639939283675221,
-0.6400347929143081,
-0.39189077049826604
],
[
0.9199135745437956,
-0.016127856517732967,
-1.2916910300141804
],
[
0.7691448221735782,
-1.4225004402631967,
1.4468968628261152
],
[
-0.1921631400092454,
0.24388064041473395,
-0.5384798022735071
],
[
-0.05625693375459814,
-0.9980111966688245,
1.4959921461807815
],
[
-0.028638808258770274,
0.5261349678807328,
-0.3663075940834984
],
[
-0.06455283363704514,
-0.5931333676928072,
-0.9515921667353479
],
[
-0.44580145419454653,
0.7635490373767255,
1.0982372104275815
],
[
-0.4267954602615706,
-1.163178859396113,
0.010978123481730287
],
[
0.39926049820371046,
0.42608823089652015,
-0.3651184864467582
],
[
-0.5934265649349427,
-0.5234872809725917,
1.963977418881249
],
[
0.06307762004536753,
0.6338752072470007,
-0.18177891591205134
],
[
-0.09310402395395556,
0.9571727566942446,
0.0448046981307495
],
[
0.21451825691132834,
-0.5772901286671961,
0.3925146432245081
],
[
0.23073985665391525,
1.1864425372661636,
-1.6919681102249593
],
[
-0.3949400838584338,
0.3937488727815539,
0.33972081821393446
],
[
4.545774255126513,
-4.01909514115945,
1.0226086134134733
],
[
-0.38115288818032905,
0.003816766964767437,
-0.3547346759626317
],
[
0.05000868794934616,
-1.9950978864974713,
1.3084005734464017
],
[
1.0189190270247068,
-0.7344291127650742,
0.5020147844241792
],
[
-1.5436754443203362,
1.9547878290532965,
-2.121032564698786
],
[
-2.7488890160857093,
2.183587353336497,
0.6363698600412795
],
[
-0.8672955323658008,
1.4630287792826429,
-0.7226844037219584
],
[
1.4665627764083997,
0.023798493172112068,
-0.5447733768055985
],
[
-0.23314318531555756,
0.12090076498764739,
0.753075241560155
],
[
0.9123157473950019,
0.6891831901733553,
0.14068306983137382
],
[
-0.33693171101148606,
-0.2716835176159743,
-0.8290172729241847
],
[
0.3665542625766707,
0.329268445921581,
0.5490496325136348
],
[
-1.177569913826039,
0.01893852874360567,
0.14249846112315787
],
[
1.5717407535706729,
-0.7581150133852331,
0.25476556762046937
],
[
-0.7164413035898036,
0.5500144122051287,
-0.18267892434139146
],
[
0.6503075401263761,
1.08584548537441,
-0.5024499652363126
],
[
-0.3689214626810885,
-0.28911551518372686,
0.08402349191891173
],
[
-0.3618171357869555,
-1.4091651005345809,
-0.18995758642236674
],
[
-1.1276841886878597,
-0.606311501802083,
0.1608917553249933
],
[
-0.0067161646359111885,
0.20807254896225194,
-0.27913865097759477
],
[
1.567716619517568,
-0.9882977441216856,
0.0985660566250827
],
[
-0.4145824759186388,
-0.18689311632018338,
0.5391959515308965
],
[
-0.2680555323628895,
1.0129712983244308,
-0.7352633158995916
],
[
-0.5952046140416855,
-0.2932892792063024,
0.27420025245001173
]
] |
[] | null | null | null | null | null | null | 6.153285
| 1.312932
| null |
CO_4929898938294389601637099
|
4929898938294389601637099358957927879274942331253604002312548585685824763714129770552193255337707662046252286336117729699877108003872303104659232429077038
|
10389243681049787239269762962250600262813119565834580095464045572256046480636936419149643623242715149102458382657414348682100792090014942078633333230651139
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.6881626161,
-16.5902136823,
-15.2854367004
],
[
13.0070025338,
-16.2165801149,
-14.1181439615
],
[
12.281811369,
-17.5605658625,
-15.348997242
],
[
12.0979085429,
-15.983346041,
-15.9158510048
],
[
14.0373360092,
-16.4091800462,
-15.8835566007
],
[
14.3941829524,
-17.4534537681,
-15.9848891848
],
[
13.8998374756,
-15.660689175,
-17.2901765747
],
[
13.3810030943,
-14.7761122264,
-16.9655841295
],
[
14.9032312228,
-15.3974170045,
-17.5955255312
],
[
12.9449965598,
-16.2772098142,
-18.3179887738
],
[
13.1658447583,
-17.6256377635,
-18.6926597645
],
[
14.0208845181,
-18.2228052265,
-18.3771844984
],
[
12.2386612294,
-18.1643647425,
-19.6200319635
],
[
12.4010503612,
-19.2112834828,
-19.9497307779
],
[
11.1749084155,
-17.4793315457,
-20.1418237982
],
[
10.1905426897,
-18.0640257122,
-20.9079118643
],
[
10.4657130288,
-18.9486412065,
-21.2124377815
],
[
11.8494334713,
-15.5525433636,
-18.7470956752
],
[
11.7575001715,
-14.5103627511,
-18.4729055955
],
[
10.9801404833,
-16.179801779,
-19.6890573376
],
[
10.1130167164,
-15.7020250448,
-20.1059982652
],
[
14.7120064669,
-15.7471216868,
-14.7241376201
],
[
14.1011313898,
-15.6228370174,
-13.6440620881
],
[
15.9535651347,
-15.347087041,
-14.9601289193
],
[
16.2618167112,
-15.0040848747,
-15.8766381805
],
[
16.7318853287,
-14.4884817841,
-14.0107753887
],
[
16.0604030002,
-14.2313148618,
-13.1593474738
],
[
18.0942513904,
-15.2056391689,
-13.6892395501
],
[
18.7292856207,
-15.1951165658,
-14.5803171932
],
[
18.5926419331,
-14.4376463628,
-13.0909704989
],
[
17.8930212136,
-16.5556216675,
-13.045904092
],
[
18.1383730645,
-17.7762063261,
-13.6466787422
],
[
18.4893619594,
-17.7041193014,
-14.6693228767
],
[
17.8739455462,
-19.046932416,
-13.0223742008
],
[
18.0951870524,
-19.9565486062,
-13.5746980221
],
[
17.2964707903,
-19.0555821771,
-11.7733091054
],
[
17.0796177878,
-20.3374512984,
-11.3923160499
],
[
16.9094598892,
-20.5585297369,
-10.4088824758
],
[
17.3020603677,
-16.5739009453,
-11.7628518683
],
[
17.1022165421,
-15.6058170668,
-11.3124119997
],
[
17.0872308134,
-17.8025802021,
-11.1113957805
],
[
16.6353224174,
-17.870079088,
-10.0914294367
],
[
16.921669725,
-13.1994023072,
-14.8622932237
],
[
16.7038700717,
-13.2677528846,
-16.0775617072
],
[
17.3547349323,
-12.1755486237,
-14.1936600427
],
[
17.1413709435,
-12.1846092133,
-13.2099036048
],
[
17.6636155682,
-10.8354857627,
-14.7197916728
],
[
16.8592405916,
-10.6399176457,
-15.4811071066
],
[
17.3746524898,
-9.9091832558,
-13.4850429237
],
[
18.0060275259,
-10.1780766251,
-12.6567326808
],
[
17.6760021957,
-8.8658438057,
-13.6373593911
],
[
15.9175198218,
-10.0676895982,
-13.0810000262
],
[
15.7968123356,
-10.2780194765,
-11.8758235326
],
[
15.0372798337,
-10.2217157503,
-13.9322751351
],
[
18.9925876298,
-10.8662842077,
-15.373559612
],
[
19.8654503996,
-11.7279219922,
-15.1243518015
],
[
19.2802884029,
-10.0172369383,
-16.3709159959
],
[
18.5200083977,
-8.9216858312,
-16.9491458027
],
[
17.6971376917,
-9.3034015887,
-17.5841887967
],
[
18.0776122451,
-8.2899552711,
-16.1925496051
],
[
20.6625707286,
-10.1621966091,
-16.84534242
],
[
20.9322364507,
-11.211058125,
-17.0204169102
],
[
20.6671968154,
-9.2982679842,
-18.1135678476
],
[
20.3266839537,
-9.8812766109,
-18.9709756017
],
[
21.587702709,
-8.800024357,
-18.379225654
],
[
19.6798593314,
-8.2176127634,
-17.8620366847
],
[
19.2774799657,
-7.8275518781,
-18.7754176378
],
[
20.0836021594,
-7.4400207879,
-17.2346683558
],
[
21.784121424,
-9.8526713393,
-15.82742099
],
[
22.898568342,
-10.2478951555,
-16.1174075793
],
[
21.4389549675,
-8.9861088779,
-14.8023202322
],
[
20.4796887256,
-8.8929209638,
-14.5699526357
],
[
22.2726749963,
-8.592430005,
-13.6360974483
],
[
23.2124035166,
-8.3579947962,
-14.1720030906
],
[
21.6346756145,
-7.5278123494,
-12.7822252749
],
[
22.3681769693,
-7.1682997952,
-12.0712025638
],
[
21.2379448472,
-6.7393662981,
-13.4773194947
],
[
20.4177760378,
-7.9370504474,
-11.9674165204
],
[
19.6570076375,
-8.2927606627,
-12.6743219003
],
[
20.5224078684,
-8.6587617059,
-11.1604997652
],
[
20.0237705008,
-6.6013866199,
-11.3006054839
],
[
19.3784325644,
-5.8447843396,
-12.055685822
],
[
20.347083249,
-6.4026456269,
-10.1212582636
],
[
22.5862800376,
-9.7912701444,
-12.7432417971
],
[
23.4920897495,
-9.5993032343,
-11.9030146278
],
[
21.8281203791,
-10.864064533,
-12.8213441205
],
[
20.9662011138,
-10.6933710833,
-13.2861707277
],
[
21.9338783061,
-12.0621783024,
-12.0082093369
],
[
22.3550773065,
-11.6090046865,
-11.0866869802
],
[
20.5143089665,
-12.6216120598,
-11.7301075476
],
[
20.0770373483,
-12.9198330639,
-12.7056442314
],
[
19.7716150522,
-11.5024395628,
-11.263433402
],
[
18.8349044698,
-11.7361931602,
-11.3602357127
],
[
20.782836413,
-13.7297892812,
-10.727711455
],
[
19.9389870206,
-14.1453409788,
-10.155665702
],
[
20.9671948193,
-14.6469776985,
-11.3514020092
],
[
21.582886635,
-13.4799809188,
-10.0264717702
],
[
22.9774552373,
-13.0247675185,
-12.5226712217
],
[
22.8202587339,
-13.7401570216,
-13.5237556981
],
[
24.1372869091,
-13.0629106732,
-11.8003395713
],
[
24.2672488967,
-12.2220338742,
-11.2405919565
],
[
25.3227408084,
-13.7215056716,
-12.3632016191
],
[
26.1286528031,
-13.5570686586,
-11.6031947001
],
[
25.6358591908,
-13.5739386683,
-13.4143204995
],
[
25.2610466585,
-15.2368005968,
-12.3273799581
],
[
25.9928854535,
-15.8679724359,
-13.0498063645
],
[
24.4173528169,
-15.7082464794,
-11.3253101087
],
[
23.6354996627,
-15.1197750066,
-11.0986232871
],
[
24.1420761625,
-17.1254125994,
-10.9988339383
],
[
24.453671527,
-17.7809703536,
-11.8385944368
],
[
24.9536613691,
-17.6229811731,
-9.8306433681
],
[
26.0031201473,
-17.2336613469,
-9.9622571982
],
[
25.0063068594,
-19.0092342692,
-10.1243852181
],
[
25.2309862699,
-19.5820822333,
-9.3683152633
],
[
24.3806823297,
-17.2145167535,
-8.5167273198
],
[
24.9195587427,
-17.6759282906,
-7.6815598854
],
[
24.2871976168,
-16.1537087599,
-8.3253364178
],
[
23.342510162,
-17.5090656067,
-8.4317460579
],
[
22.6499515754,
-17.3923209921,
-10.7820290273
],
[
21.819033027,
-16.5012055229,
-10.5726604023
],
[
22.3319982644,
-18.7174491059,
-10.9332024469
],
[
22.9963611287,
-19.4796104964,
-10.8159702541
],
[
20.9219215687,
-19.1425062894,
-10.9344466174
],
[
20.2004153289,
-18.3855601707,
-11.3059503911
],
[
20.9711806174,
-20.4108483562,
-11.8597325022
],
[
21.494499425,
-21.1750394892,
-11.3082198559
],
[
19.9303101318,
-20.7152833696,
-11.7548550366
],
[
21.3088913531,
-20.3410195347,
-13.3347176379
],
[
21.1235801186,
-19.3664679288,
-14.3214545571
],
[
20.8149286431,
-18.3592055197,
-14.0956764339
],
[
21.572910651,
-19.8348369532,
-15.5736710349
],
[
21.7096114359,
-19.2983537295,
-16.4006989602
],
[
22.0998772441,
-21.1198496349,
-15.3985213478
],
[
21.9642291953,
-21.4679369544,
-14.0475340009
],
[
22.4253711609,
-22.7192232712,
-13.6289904786
],
[
22.1967881821,
-23.0937260567,
-12.6167125446
],
[
22.961093159,
-23.6294256281,
-14.5615392782
],
[
23.2121847685,
-24.6462356021,
-14.2094504142
],
[
22.5639240909,
-22.0780326075,
-16.3471355266
],
[
22.5554143427,
-21.7413407357,
-17.3984239543
],
[
23.00465582,
-23.3409070243,
-15.9041241639
],
[
23.4367527502,
-24.0593040497,
-16.6222873564
],
[
20.3255475319,
-19.4870969112,
-9.5705752106
],
[
20.8625240026,
-20.4412423043,
-8.9690537339
],
[
17.505799553,
-19.8600867038,
-7.9239197613
],
[
17.6848994665,
-20.9739018262,
-7.412171462
],
[
16.4360623736,
-19.5328068347,
-8.4493390332
],
[
19.4476711588,
-18.7225247171,
-9.0338300863
],
[
19.1834918959,
-17.9940488464,
-9.6359773412
],
[
18.6846318173,
-18.8832517887,
-7.7731809524
],
[
19.4364424496,
-19.4208623412,
-7.1953987227
],
[
18.2846367302,
-17.5253001601,
-7.1778663616
],
[
17.653401518,
-16.9142997048,
-7.812892387
],
[
17.6023807586,
-17.8014062086,
-6.3691184839
],
[
19.4563393841,
-16.5451048603,
-6.7847814612
],
[
20.0607458028,
-16.6308779614,
-5.5257526506
],
[
19.961077746,
-17.5372634251,
-4.9042951598
],
[
21.1551918842,
-15.8292600578,
-5.1481363865
],
[
21.7039071225,
-15.9668195597,
-4.2133527732
],
[
21.6840671391,
-14.8472365431,
-6.0312239622
],
[
22.8734629778,
-14.1250743984,
-5.8572224727
],
[
23.2228347193,
-14.3931177702,
-4.9874379085
],
[
19.897976777,
-15.4882283365,
-7.6240927578
],
[
19.6057799747,
-15.3848143953,
-8.6767052337
],
[
21.0777626236,
-14.7874828296,
-7.2805166084
],
[
21.5867812985,
-14.1314185748,
-8.0099753952
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_135098",
"chig_aimd_train_dir63_file6328_ix11_1258211"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887882485945655478487415
|
4887882485945655478487415531302388098155289219620197520165214206353101745893370528732793459398671664963135948460232308640730969035047348997367795951749371
| 2025-04-16T21:21:56
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,763.309648
|
[
[
1.3901591909569018,
1.8838023217210809,
-0.1978423549156488
],
[
-0.012732955833917103,
-0.1505876660385024,
-0.6062235872561155
],
[
-0.9737794138759079,
-1.3012207540040213,
0.34574378095429076
],
[
-0.6677619027323022,
-0.7454346081800063,
0.6743078492640766
],
[
0.07882916214235372,
-0.702352632965935,
-0.7434001489038945
],
[
-0.5583336921104478,
0.10830814915601235,
0.5042539141402733
],
[
0.9834604304509058,
-0.7355022781282418,
-0.5405916262412248
],
[
-0.011425225602080858,
-0.045472462822648864,
-0.22625468280853828
],
[
0.3170762102604927,
0.7609691966173588,
0.7712759934367591
],
[
-0.8590101768954381,
1.9061146677666103,
0.8425977681929098
],
[
-1.1534835296320662,
-1.0924507391220244,
-2.696027010226313
],
[
0.34132038511860485,
-0.6608465942889102,
0.19093684801350286
],
[
1.394984058139714,
0.5970933590667753,
2.024884574422016
],
[
-0.22390702864270182,
-0.7825752602540718,
-0.5156847044707962
],
[
-2.090012022734322,
-0.6039902562863831,
-0.7601725996183271
],
[
0.7077460983865579,
0.42869512521587216,
-0.021141584325247258
],
[
-0.3455495188694627,
-0.4123629928232543,
-0.5805034994737048
],
[
1.2745266156108983,
-1.3292108999638812,
0.3825613277518415
],
[
-0.06383240674977282,
0.9424370455700727,
0.4736060946936012
],
[
0.7696449320739042,
1.3609192505271899,
-0.04728780785507667
],
[
-0.543243364924745,
0.12750242139002943,
0.03525396422975901
],
[
-1.060077475620072,
0.0357269960798522,
1.4534809189040168
],
[
-0.09780560178896852,
0.5354407530481476,
0.1534926883031374
],
[
-0.26142913536833406,
1.0941491296173196,
-0.23463583052112244
],
[
0.4521086752367291,
-0.3592596328543763,
-0.8063754623012263
],
[
1.2006918013269323,
-2.0655716646675284,
0.030930543026326675
],
[
0.18873464142710525,
-0.009082434110926935,
-0.23128558100063396
],
[
0.4125502996778144,
-0.7927703543338421,
0.07105046091065605
],
[
-0.3392583443816187,
0.469115015977457,
0.42081636227548574
],
[
0.5875760026518824,
0.5366553740804244,
-0.08808796685179758
],
[
-0.23700442112736603,
-0.06648840673634442,
1.0338450491404558
],
[
-0.9739202872213559,
-0.4998791260034428,
-0.7962479041604298
],
[
0.5622490105519797,
0.06727318310928718,
-0.27990043645048557
],
[
-1.2481363848614497,
0.8000613921531813,
-0.1626431155043234
],
[
0.12692989654921535,
-0.2933352882177924,
0.9106750259901083
],
[
-0.37934880866171533,
0.625759590960381,
-2.4053528295722493
],
[
1.4702042367398436,
-0.40637847432907326,
0.36558251404921593
],
[
0.11826135034085763,
-0.01707034736293435,
-0.41738655754681636
],
[
0.04123835755156431,
0.12038440444758759,
-1.4947031482670843
],
[
0.07547892622755825,
-0.08795404601547867,
0.7724621976186106
],
[
0.29149064196489355,
-0.35865341759652547,
3.477024214176367
],
[
-0.05553022103715419,
-0.04366701185017952,
-0.23550581118598468
],
[
-0.9492445479443131,
1.9737548698871787,
0.4287750940371206
],
[
-0.34443967527907293,
0.08523334551635693,
-0.278125649988927
],
[
-0.2834696287829261,
0.01913185747789299,
-1.0476185248377272
],
[
-0.41770317018662567,
-0.7781528739608075,
0.3254126877617793
],
[
1.640750273453066,
0.2414505901720157,
0.37300124673975166
],
[
0.020297843599928308,
-0.10619119312089047,
-0.5335538148590898
],
[
-0.3677465811569618,
-0.5367234215934555,
1.5105137064180802
],
[
-0.16922699470821573,
-0.01246875776586792,
-0.47426814771557413
],
[
-0.2852521895374718,
0.18659001685467377,
-0.26860852487081527
],
[
-0.2740504456065318,
3.59481387963074,
-0.44126229568043585
],
[
1.3924643844759859,
0.14106690820035636,
-0.28419891297634936
],
[
-0.03638825180821454,
-2.0133757200672666,
0.5266864501567342
],
[
-0.46700469407824785,
-0.2454314907750049,
0.5131337268285856
],
[
1.5635960972928877,
-0.5228643878562464,
-1.5573091296853232
],
[
0.07867321641018667,
-0.04555572966388343,
0.45865718780220566
],
[
0.5096992444626588,
0.5438137808831421,
-1.9769525451662284
],
[
0.21590156676784725,
-0.026186286853473087,
0.09466283364463864
],
[
0.23678263200443583,
-0.21798879164259893,
0.8966392379738392
],
[
0.389102030649529,
-1.0967499449130336,
0.49104552096973847
],
[
-0.6477024063836999,
0.6485629038805327,
0.14896235172037575
],
[
-0.8580200552401398,
0.16588044049394937,
0.8802776982363448
],
[
0.5686546851099371,
0.48458657740249983,
-0.7075477246613017
],
[
0.0719490380210913,
-0.39040668327360584,
-0.3126800747913261
],
[
-0.7142619926636069,
-1.2095008263156408,
0.6431170538206743
],
[
-0.14243492253679096,
0.24831747867511586,
0.13251859278000871
],
[
0.2969819486451057,
0.6906116546038431,
-0.3080696687051877
],
[
0.763484064750315,
-0.19829836876492235,
0.8379081878579949
],
[
-0.03355713294688313,
-0.013355350981898046,
-1.0892750560851594
],
[
-2.293447310693568,
0.5409217683821654,
-0.3981379795497105
],
[
0.4662262253045855,
-0.2651726356762309,
0.1677125749515542
],
[
0.4910522857203041,
-0.09989820635473722,
-0.8612111235946628
],
[
-0.37741610364250305,
-0.23303839971025495,
0.6406951044075755
],
[
0.3454852863927522,
-0.8025850550061007,
-0.14877081893756605
],
[
0.011118262119755778,
0.0658484031004671,
0.47015076568484104
],
[
0.6175909342401225,
0.658810529541023,
-0.9415847740752351
],
[
0.35994542236837823,
-0.0161757975376307,
-1.0838370211353672
],
[
0.25345483597275464,
-0.04187748498081163,
0.015867677571399584
],
[
-0.30850624818256267,
-0.36792718040486694,
0.4218099533825022
],
[
-1.1460194872626615,
1.3075638831912015,
-0.5144594247386137
],
[
1.7482438416050228,
1.232241514951996,
-0.3816537681628796
],
[
-1.4711702708762333,
-1.9511146075920849,
1.2823981838608198
],
[
1.481361993465275,
-0.2532190084957745,
0.5622665891073515
],
[
-0.9564703138119957,
-0.18651235555896023,
0.06960187638134187
],
[
-0.5508117629595534,
-0.4383015254492527,
1.6643412988547124
],
[
1.6636863588890463,
0.810034316150617,
-0.747919644470464
],
[
-1.5505641536338892,
-0.8468298162832109,
-0.6998710198678391
],
[
0.3852789805757285,
-0.05788346714281867,
0.3071528436392845
],
[
1.2978460768222988,
-0.05256066969170101,
1.2123035909127349
],
[
-0.15871736965966696,
0.027836151284070906,
-0.3843850130740858
],
[
1.117091394759066,
-1.3475684792215599,
-1.1888967920367506
],
[
-0.7837359211078622,
0.7718953681208914,
0.6523287583420485
],
[
-1.5254122885721622,
-2.0065195038697654,
-2.4028831405035094
],
[
-1.0193054831290247,
0.5205095770958855,
1.542035041288659
],
[
1.459693618475705,
1.8689707612107767,
0.20366941200346123
],
[
0.7333170650524163,
-0.3429454844667819,
0.5287128276511968
],
[
1.0780772877377176,
1.962536970556356,
1.4422958555527097
],
[
-0.9784055726334157,
-0.9426616782828424,
-0.8356637410370718
],
[
-0.6553410941497478,
1.6414948749356824,
-0.7992316190323087
],
[
0.17797693561444952,
-0.6156187210095415,
-0.035464784442982795
],
[
0.2003894794255983,
-3.3956908534855175,
0.6417926647783139
],
[
0.5177918290321475,
0.8340426853008579,
-0.34389975239985465
],
[
-0.27436614394377074,
0.7527111423305946,
0.025468088578716158
],
[
-1.9587219423991555,
2.3636794027752344,
-0.16808982272284162
],
[
0.5087566311662203,
-0.8534512907380345,
0.4363562297217269
],
[
0.2494274066208024,
1.1468373744501186,
-1.155003628404991
],
[
1.3162719893125616,
-0.9178676130148112,
0.19811735590394966
],
[
1.2010325096490664,
-0.3382604946926894,
1.1937320485267466
],
[
-0.4193669369143434,
-0.5485777299360616,
-0.6990792283995793
],
[
-1.3041224918543632,
-0.13528594447933062,
-1.4976872114447042
],
[
0.8276283248684816,
0.6731638390573945,
0.725100810175724
],
[
0.37900993710813813,
-0.2771748324596022,
0.4641754092643345
],
[
0.028753460712645344,
-0.08050634952565859,
-0.2041968149239697
],
[
-0.8892188617155876,
-0.6778444886154161,
-0.2365882910065884
],
[
0.9706180413069531,
-0.8894274369894645,
0.5565509980201107
],
[
0.2698641861154939,
0.6776094284995219,
0.25316047408329745
],
[
-0.15919547915439233,
0.2670739469193869,
0.214060920588694
],
[
-2.778952427479291,
0.904243402654438,
-0.27861426307865783
],
[
1.8734105763967897,
-0.26699415769328627,
1.0542645820586851
],
[
-0.977566430632335,
-0.31122993649186986,
-0.5058117904804158
],
[
0.942586795269642,
-0.2701672937444193,
0.0699119174714263
],
[
-0.5124985151177872,
0.456428191606267,
0.5289548810932994
],
[
0.9439603389597166,
-0.35077923705354547,
0.3186048398029362
],
[
2.0824230773819266,
-0.3596268178551119,
-0.5129289366585048
],
[
-1.1106461412401363,
0.6137030503179804,
-0.2095424672182092
],
[
-0.3189644219424166,
-0.11038671808886966,
-0.27763102590402355
],
[
1.2775356588408886,
-1.4742334538798576,
0.12006446385526748
],
[
-2.494505629660814,
2.6942613286945187,
1.3190582529251704
],
[
-0.04979256695812483,
-0.17548574138733453,
-0.4262643184966224
],
[
-0.28557005934331536,
-0.6015776294941364,
-0.6136612563501855
],
[
-0.06917837741722883,
0.1127932849054489,
0.20990497186054863
],
[
2.3221181358691347,
-0.731617656851284,
-0.7651412463226148
],
[
0.09813825826197782,
-1.0435906383344897,
0.03730510408550376
],
[
-0.91526718139964,
1.2661930415645006,
0.33126953043273394
],
[
-0.06824799563880829,
-0.13921830541192956,
-0.3094302788234851
],
[
-0.4977728858121373,
0.04321005104467232,
-0.27905632565031663
],
[
0.10987748148967104,
-0.06924312418913521,
-0.08186056496824028
],
[
0.9111227158763969,
-0.5115689279118386,
1.098692609299531
],
[
-0.023585509653699346,
0.32946613119877083,
0.46852056692292304
],
[
-0.6916640658428899,
0.5816368156056794,
-0.4702971656627908
],
[
-0.25335446677540374,
0.07140843485722241,
0.05599342957689258
],
[
-1.6569723004144135,
-0.7768523683519607,
-1.241874919764867
],
[
0.44919873859577814,
-0.4141656410229631,
-0.04984538153725952
],
[
-0.7976791278254604,
0.15126809763059612,
2.344242179123376
],
[
0.11030010968943131,
-0.3638582700160591,
-0.8515946170525129
],
[
0.6891348110501426,
0.25623035925129967,
-1.8942583593871318
],
[
0.9037330585518282,
-0.24161101761946097,
1.3238159923397992
],
[
0.393235244264651,
1.0224839798232046,
-0.3676205325746197
],
[
0.5576904802521583,
-0.1672248952123641,
0.29530045642053177
],
[
0.08328521164126881,
0.15177814785023686,
-0.39501695602395265
],
[
0.7120304930201541,
1.3141179985810605,
-1.722862992729901
],
[
-0.0010259699352469353,
0.12336371107493051,
0.1035418327125088
],
[
-0.2358647647424479,
-0.41943187416595196,
-0.29154794370158366
],
[
-0.3092035045746353,
0.6541890593053272,
0.5769614450565465
],
[
0.3096953095599466,
-1.0278656872039265,
-0.8833749580586875
],
[
-0.23534349798948792,
0.18308290185717063,
0.5799615493462278
],
[
-0.12762622503302448,
1.0614970419273295,
-0.11470059898036186
],
[
-0.0665277081411794,
-0.056498176297397174,
0.4235114568603585
],
[
-0.51033746847389,
0.18572510022875066,
0.07277304504926538
],
[
-0.5975623881219844,
-1.023896253479008,
0.5534969444364974
],
[
-0.06024146707762162,
0.4082544272815931,
-0.10552041884969679
],
[
0.23390038566990326,
-0.3789507387378421,
-0.7666521258779546
],
[
-0.07579934846141098,
0.6414713826646627,
-0.1012696248355635
],
[
-0.38003390700651224,
-0.8969913886837964,
1.5924204681563738
],
[
0.07880599708943117,
-0.5470208740228951,
-0.1722624302615111
]
] |
[] | null | null | null | null | null | null | 3.901476
| 1.285902
| null |
CO_7551101081758635634602168
|
7551101081758635634602168852846657673230598287059468554222462686716143825285980710433955483741802527034087769341715810583615365480225450692361594488762306
|
4908884434616585565868363798807493684769110352622281168588124916884740530182723333125968185592159411662661248737669066361685383578477300920082751954333002
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
11.1304460537,
-14.5086312935,
-14.5019278886
],
[
12.1290964583,
-14.505725387,
-14.3251829296
],
[
10.8352318214,
-15.3122040972,
-14.0119603454
],
[
12.7582786121,
-13.2035985165,
-13.1812846703
],
[
10.7728058985,
-14.5134661219,
-15.9243822722
],
[
10.9619473345,
-15.4829271353,
-16.4406592355
],
[
9.2595900752,
-14.1423659034,
-15.8852988924
],
[
8.7938565176,
-14.8262511807,
-15.1593941918
],
[
9.1417713532,
-13.1611676797,
-15.4788661972
],
[
8.5441832791,
-14.0947412474,
-17.1867329659
],
[
8.307981911,
-15.14478137,
-17.9916143672
],
[
8.7185721391,
-16.1077952023,
-17.7823124311
],
[
7.4811871815,
-15.013019753,
-19.1687472307
],
[
7.3073300336,
-15.8376956549,
-19.813452654
],
[
6.9339405431,
-13.7760062482,
-19.4041603426
],
[
5.9162753293,
-13.5708510007,
-20.3249553974
],
[
5.7764292833,
-14.4297466457,
-20.7217420654
],
[
7.9336210852,
-12.8453483132,
-17.5048521893
],
[
8.2112614036,
-12.0314142054,
-16.8846003412
],
[
7.1346578437,
-12.6961389497,
-18.5847498472
],
[
6.8163557243,
-11.7138546996,
-18.9001189616
],
[
11.7262505193,
-13.6427248553,
-16.8693693418
],
[
12.3171903769,
-14.1624865325,
-17.804657082
],
[
11.8037620504,
-12.3312319297,
-16.4739430618
],
[
11.3634627579,
-12.0787493596,
-15.5708805333
],
[
12.5682736237,
-11.2740578741,
-17.2102044338
],
[
12.5254735048,
-11.6115559728,
-18.2467143296
],
[
12.0054838172,
-9.8504982132,
-17.1337580695
],
[
11.962699008,
-9.6007718082,
-16.0820273241
],
[
12.7825566753,
-9.258571571,
-17.5827968022
],
[
10.7293433274,
-9.6359533673,
-17.8976939459
],
[
10.7782212483,
-9.4242521123,
-19.2685873804
],
[
11.7263255967,
-9.432223497,
-19.766791445
],
[
9.6177513608,
-9.3197301068,
-20.0468326562
],
[
9.6487204289,
-9.12573727,
-21.1438159759
],
[
8.361113252,
-9.2742764476,
-19.3609300819
],
[
7.0505279103,
-9.0055560582,
-19.8402275024
],
[
7.0494924612,
-8.9408128848,
-20.7989468465
],
[
9.4864206346,
-9.617693954,
-17.2611214441
],
[
9.3909394713,
-9.7349273826,
-16.205174117
],
[
8.3327625695,
-9.416528631,
-18.0296934421
],
[
7.3839259163,
-9.3394950836,
-17.5013942759
],
[
14.1408158922,
-11.3243020127,
-16.7281515489
],
[
14.889449921,
-10.3716628188,
-16.9322865184
],
[
14.427494919,
-12.2994832893,
-15.8491931594
],
[
13.9969765492,
-13.1618850543,
-16.1024857451
],
[
15.5482863276,
-12.3399599605,
-14.9545045959
],
[
15.4002597278,
-11.6365056246,
-14.11097734
],
[
15.6923911911,
-13.771816592,
-14.37911121
],
[
16.0717734822,
-14.500612466,
-15.0825889518
],
[
16.4608045862,
-13.7804625716,
-13.5755579085
],
[
14.4029821349,
-14.2827125677,
-13.7051066303
],
[
13.5496159765,
-13.152917161,
-13.7113868557
],
[
14.0633299872,
-15.2974570124,
-13.2066597722
],
[
16.9151091487,
-12.175005707,
-15.7282768318
],
[
17.1860555414,
-13.2055212322,
-16.3049385378
],
[
17.7209453376,
-11.0819218133,
-15.6685389568
],
[
17.3312189183,
-9.8065829066,
-15.0550203865
],
[
16.2818050399,
-9.597171609,
-15.2967600937
],
[
17.4956685443,
-9.7718385936,
-13.9974023056
],
[
19.1434674459,
-11.1059783722,
-16.0915772553
],
[
19.2928558392,
-11.6810408613,
-17.0295191328
],
[
19.5746453646,
-9.6220304887,
-16.149257678
],
[
19.8878836591,
-9.4186518024,
-17.1481057354
],
[
20.3595517938,
-9.372498808,
-15.422267504
],
[
18.3067153898,
-8.7969969604,
-15.792170017
],
[
17.8375399319,
-8.4356793156,
-16.7071396264
],
[
18.4900640499,
-8.0240024323,
-15.0571828091
],
[
20.0779050509,
-11.8553139067,
-15.0751623521
],
[
19.8480578381,
-11.8971043552,
-13.8572251746
],
[
21.2457199613,
-12.3264620074,
-15.6622538557
],
[
21.2012323246,
-12.3311607691,
-16.6785046849
],
[
22.2121592329,
-13.191657541,
-14.9846180383
],
[
21.6701234512,
-13.765644743,
-14.2548811683
],
[
22.9987077059,
-14.1381388061,
-15.8909987745
],
[
22.3610382534,
-14.6358937531,
-16.6479326203
],
[
23.7034603697,
-13.5226702307,
-16.3990418052
],
[
23.9212402575,
-15.1666243748,
-15.1678521355
],
[
24.5968107642,
-14.5884675777,
-14.5247189461
],
[
23.3798651764,
-15.9031352871,
-14.5996434993
],
[
24.7250247844,
-16.0229942241,
-16.385043627
],
[
24.1187919227,
-17.1147172845,
-16.5585710544
],
[
25.5936486591,
-15.322853174,
-17.0276798169
],
[
23.1641082153,
-12.2154929451,
-14.3271062737
],
[
24.2181729042,
-11.7823556313,
-14.7997423086
],
[
22.7768956776,
-11.9349289759,
-13.0535648429
],
[
21.8829754992,
-12.3638838186,
-12.6659280971
],
[
23.7811755222,
-11.4438674203,
-12.0784588836
],
[
24.3296490448,
-10.6616288122,
-12.6044916463
],
[
22.9685991553,
-10.888571336,
-10.8991118868
],
[
23.6933424086,
-10.6992976432,
-10.076482561
],
[
22.1475704944,
-11.9849548168,
-10.4715569767
],
[
21.4207847731,
-11.7352362591,
-9.9231110755
],
[
22.1609684411,
-9.6259712139,
-11.0998294945
],
[
21.4466355564,
-9.6276620144,
-10.3298973428
],
[
22.7114213043,
-8.7511766332,
-11.1118914682
],
[
21.5307660633,
-9.6275602149,
-12.0336745626
],
[
24.7934232827,
-12.5353148597,
-11.5480429336
],
[
25.7508696668,
-12.0632541369,
-10.9067233631
],
[
24.533977103,
-13.8738277257,
-11.6609200897
],
[
23.8214309731,
-14.053279821,
-12.365377678
],
[
25.6080712793,
-14.7906094984,
-11.4793256337
],
[
26.595251685,
-14.4348273179,
-11.687984919
],
[
25.4681920112,
-15.7158237952,
-12.0957622548
],
[
25.7406712088,
-15.3736517157,
-10.0383588181
],
[
26.7790618801,
-15.7951001566,
-9.6019660328
],
[
24.5641867664,
-15.1934917034,
-9.2501843009
],
[
23.8529590179,
-14.5105654298,
-9.6151780773
],
[
24.7141824042,
-15.2736014692,
-7.8246467598
],
[
25.5940396549,
-14.7083313235,
-7.3992120733
],
[
23.4803114599,
-14.721737536,
-7.0650036819
],
[
22.595924109,
-15.366150225,
-7.4103854315
],
[
23.1866714999,
-13.3427462344,
-7.3954419962
],
[
22.9037810786,
-13.2536121071,
-8.3153899396
],
[
23.6737162704,
-14.707566451,
-5.5736482379
],
[
24.3743526431,
-15.461509492,
-5.3226825421
],
[
24.0277915066,
-13.741087902,
-5.2798752973
],
[
22.741385285,
-14.9639718509,
-5.0748932989
],
[
24.8948442701,
-16.8145804831,
-7.5113619001
],
[
25.5219785406,
-17.3248925998,
-6.6222949287
],
[
23.9438073221,
-17.5058219729,
-8.2234702948
],
[
23.2134777275,
-16.971480682,
-8.7156010255
],
[
23.6286870416,
-18.9136504201,
-8.0630301633
],
[
24.4570497889,
-19.3754932818,
-7.5792957657
],
[
22.382124374,
-19.2259636109,
-7.1307627084
],
[
21.4904403655,
-19.0069551158,
-7.6665281594
],
[
22.4385788082,
-20.3091128384,
-7.0183322459
],
[
22.6357090637,
-18.6479385283,
-5.7964638863
],
[
23.6910128655,
-19.1627021895,
-5.0208301941
],
[
24.5308418961,
-19.8211671656,
-5.1549883438
],
[
23.5440241425,
-18.530446147,
-3.7606389177
],
[
24.2388567213,
-18.6073862027,
-3.0375107417
],
[
22.4219677009,
-17.6972400661,
-3.7375641757
],
[
21.9024138681,
-17.7005776837,
-5.0366474301
],
[
20.8082912755,
-16.8977419697,
-5.2864252146
],
[
20.3206240066,
-16.8599738854,
-6.2477612999
],
[
20.378954576,
-16.0291253194,
-4.2817674804
],
[
19.5355622055,
-15.364816679,
-4.4705992789
],
[
22.0026919802,
-16.8459388751,
-2.7486470594
],
[
22.5320631183,
-16.9120606483,
-1.8112659461
],
[
20.976952758,
-15.9969448386,
-3.0068150676
],
[
20.6746506078,
-15.2799760115,
-2.2559628991
],
[
23.3237192688,
-19.665642938,
-9.3163914905
],
[
23.2065666689,
-20.8868887638,
-9.214744009
],
[
23.1842134579,
-18.8233013891,
-12.8797935714
],
[
23.7874992153,
-17.7677081748,
-12.5288907813
],
[
22.82731577,
-19.4044782944,
-13.8938300339
],
[
22.8245631875,
-18.9603333524,
-10.3802876434
],
[
23.3204327886,
-18.1089808932,
-10.5683189682
],
[
22.4885969948,
-19.5817105896,
-11.6414714556
],
[
22.7799548161,
-20.6384844703,
-11.5562085722
],
[
20.9900598572,
-19.4662710925,
-11.8031226704
],
[
20.7124944069,
-18.4422433128,
-11.5349341122
],
[
20.8168696573,
-19.5186898327,
-12.8753202314
],
[
20.2333157552,
-20.4205272158,
-11.0275209981
],
[
19.432427528,
-19.90654912,
-10.0002476947
],
[
19.3886471248,
-18.8283462549,
-9.9705358233
],
[
18.7429937256,
-20.8009037511,
-9.2038666648
],
[
18.0782046924,
-20.4621536192,
-8.4265765237
],
[
18.8259733808,
-22.14498176,
-9.4889301371
],
[
18.1000200123,
-22.916930284,
-8.6264563761
],
[
18.3724090735,
-23.8493951418,
-8.7072903689
],
[
20.3230488348,
-21.7709188899,
-11.2867447549
],
[
20.9771770031,
-22.224768683,
-12.0362065979
],
[
19.5153203675,
-22.6200643379,
-10.5974139877
],
[
19.5024927921,
-23.6782580751,
-10.7853941076
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_40678",
"chig_aimd_train_dir15_file1543_ix35_306035"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887878092075216624981194
|
4887878092075216624981194502311544460231475354392442437286443857179019528677606939274728808466445215016668137366288503744613843319956611618038528976781779
| 2025-04-16T18:29:13
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.032665
|
[
[
-0.07767758989149551,
-0.032352833193325506,
-0.5592832252623523
],
[
-0.2904780545892934,
0.2692591681586281,
0.7671181317481763
],
[
0.3441702362980754,
-0.21861607395550983,
-0.25015381457072283
],
[
0.10099874637224533,
0.336632742234375,
-0.13651290859630794
],
[
-0.08985849473144326,
0.33995234357078424,
-0.3308923860647134
],
[
-0.32861519578298704,
-0.31160400325213106,
0.18686117287412937
],
[
0.9175339143457172,
-0.8759179525537086,
-0.08633493861450418
],
[
0.22636891892820718,
-0.34962903081426566,
0.9680732488127859
],
[
0.04519252568892319,
0.4877755477591605,
0.06789893614230352
],
[
1.09218834244773,
1.8140600128187445,
-0.17790686629543678
],
[
0.344177104451908,
0.7150713980620403,
0.1620243394706837
],
[
-0.6399121348706647,
-0.9147112636677165,
0.10657197293008384
],
[
-0.3014100901465142,
-0.16952526959498324,
0.11378110719862826
],
[
0.13403397309859688,
0.8773931797510792,
-0.97396488668305
],
[
0.8081106942920597,
-0.19053413310603526,
0.2644226708294291
],
[
-0.37148441061201115,
-0.35278274065691595,
0.2606866727006592
],
[
0.20993762280263928,
0.18469250704214538,
-0.037664642686766524
],
[
-0.8883856626812145,
-1.1389907236663794,
-0.3727471359325017
],
[
-0.13752342790657024,
-0.19172585031469522,
0.38139322458397346
],
[
-1.8391083739314504,
-0.39436577939297374,
-0.07358188717200809
],
[
0.26003113408450057,
-0.02221307618817436,
-0.09481110848708542
],
[
0.057470708512769454,
-0.20354904787965966,
0.3539210147034241
],
[
0.2674634316509695,
-0.15851996193861462,
-0.25671141846027007
],
[
0.7637593949963868,
0.7254286883293475,
0.4712781198021376
],
[
0.45721293804668506,
-0.0535364536677032,
-0.8113325740989782
],
[
-1.34346440900087,
-0.5706938329078609,
-0.4734642825553353
],
[
0.2806015786284824,
-0.32132645732576687,
0.0018980649248032783
],
[
1.1426211416173748,
0.6351791333270708,
-0.858895600633444
],
[
-0.14661320909172373,
-0.06809075192352788,
-0.08607394060545147
],
[
-0.6114151577981306,
0.4208921051684845,
0.4442832112381486
],
[
-0.6506991228558213,
0.06511554877319745,
0.6890890823159287
],
[
0.13353373802589513,
0.11066233949677189,
0.16318287239408694
],
[
0.2015602547515739,
-0.06422030233641157,
-0.7019579263693743
],
[
0.27237984882092203,
0.7216944208447287,
0.3221250761307803
],
[
-0.08598818392239567,
-0.126043735994223,
-0.15110479666078666
],
[
-0.6586941328373038,
-1.7050303428777414,
2.0759074824301242
],
[
0.7299878036739684,
0.5628358621875357,
-0.28866407828958257
],
[
-0.5707198823677021,
-0.05753646210595873,
-0.30467656941512666
],
[
-0.7487590504219893,
0.7292094246978801,
-0.35336828614594273
],
[
0.48571373287667835,
-0.17623651985457842,
-0.19661133085987664
],
[
0.03747914266823841,
0.040871844672063506,
-0.044885853368428576
],
[
0.23858478767805763,
-0.06056242809691762,
-0.671304441512132
],
[
0.14953295543733652,
-0.572396315995614,
1.591471958152584
],
[
0.13735147643714365,
0.9978011519801026,
-1.021113513740889
],
[
-0.0710641482378263,
-1.2307269781863746,
-0.3386523576994105
],
[
-0.5598340544650892,
-0.33486861175158367,
-0.1696709539134805
],
[
-0.5769495319117449,
0.6242830848278672,
1.0613751430813563
],
[
0.4372453998560136,
0.6045408378655073,
-0.849009829263167
],
[
0.08393025210469923,
0.7927476137785416,
-0.4822049498212119
],
[
-0.12778027141044704,
0.10115165803487065,
0.4242040682688367
],
[
0.013718307333245465,
-0.4003118291507321,
0.33624776915059523
],
[
2.0624458111207513,
-1.5812548663883517,
0.4532182276652885
],
[
-0.6476944878703669,
0.22042503791791496,
-0.38089723176635293
],
[
-0.8962366618444404,
1.4856692130094686,
-0.4058277784621279
],
[
-0.8762821932824764,
0.2740936681720929,
0.4433119035351474
],
[
0.012988829938981433,
-0.6788992019377207,
-0.42455990340046157
],
[
1.5275463687325093,
-0.34085883103113673,
0.09335232513028931
],
[
1.3789485543450088,
0.5180502691709139,
1.0218558838898517
],
[
-0.4599009141329739,
-0.2596334668891405,
-0.8156884530436604
],
[
0.1738609087107405,
-0.10811547077385102,
-0.327557399410646
],
[
0.2329073632808546,
0.9196993964455362,
1.2929101082714878
],
[
0.2212239315579271,
-0.15398609331794702,
-0.23327656736643324
],
[
-0.583873422826289,
0.01978043542150658,
-0.45368728665302216
],
[
-0.23360716937979767,
0.02944463263880287,
-0.19024194812745998
],
[
0.3048548312049723,
-0.08952471442819117,
0.5117283104420605
],
[
-0.24680258816147613,
-0.1328443457243836,
-0.3849592359053878
],
[
-0.40189026097187736,
-0.09312079705230097,
0.47089612092285027
],
[
0.07040214147520969,
0.16948114361140612,
0.09699154868580216
],
[
1.644314834407605,
-1.2783585746924833,
-1.8501570783062506
],
[
-1.7305100670451217,
0.3667709414013055,
-0.10480951050525579
],
[
0.2517400723864887,
0.32014115928307013,
0.3088935342341545
],
[
-1.1069350360873014,
0.3627472944320106,
-0.004875485803094699
],
[
0.026355367521674097,
0.42446973847286984,
0.018513261039401048
],
[
-0.12444675145008634,
0.17069083394053516,
0.03708074076545565
],
[
-1.2760905247153225,
-0.2786341845343662,
0.2661000514135748
],
[
0.1385901659403589,
-0.22565775751787617,
0.2701826763409389
],
[
0.9944398519157496,
0.15730698175291521,
-0.5520657153291896
],
[
-1.1676252733432368,
-1.8810462545835431,
-0.5130792469126263
],
[
0.3010387717362415,
-0.028370087658363838,
-0.2234362036360152
],
[
0.8005936196524319,
0.0004196839277924185,
0.006723830083354253
],
[
1.1470907070117282,
2.1070204968477144,
1.6291401274349793
],
[
-0.454057255378548,
-0.34632221338701075,
-0.4892437680246299
],
[
-0.5063204556405079,
-0.10129774780301969,
-0.3784902948749238
],
[
-1.3363665856279967,
0.5381028810388521,
0.2865117773851537
],
[
0.8969782700745941,
-0.7705840296592683,
0.6550334939209898
],
[
0.7752277370396233,
-0.009972121261548032,
0.7251385061087836
],
[
-0.006728543095413674,
0.17532376016974727,
-0.2778884646637843
],
[
-1.0167604919917397,
-0.3207567869593468,
0.20806792574776642
],
[
-0.12263640787040982,
-0.026863863971172845,
-0.18548878838909924
],
[
0.2600903895987073,
1.2153257935690065,
-0.2921802628420477
],
[
-0.5592937016459718,
-0.38839493734140856,
-0.0202613204776064
],
[
-0.07329554175687367,
-1.07720394918782,
-0.18470237389071784
],
[
0.24141990661313464,
0.8521785951657046,
0.050993870738081176
],
[
0.08035389229317988,
-0.1618191982737232,
-1.5767282822557227
],
[
1.4141781643842763,
-0.26198637557361826,
0.40379896554861616
],
[
-1.1440518509872097,
-0.1294611051194792,
0.869989631013945
],
[
-0.34511040873318755,
0.7500285160027982,
0.3439586487237658
],
[
-0.4935045921556517,
-0.23354044706126592,
-0.3177623344745427
],
[
1.322980493943307,
0.20661223632556128,
0.7447851186549609
],
[
0.10869420797409446,
-0.5489097659894696,
-0.48614979805885744
],
[
0.27625669852603124,
-0.25925116868460696,
-0.20475819670220682
],
[
1.9086469783980085,
0.7391708110676415,
0.4157002189743915
],
[
-0.45567291781805186,
0.03838308042172047,
0.31777185301737404
],
[
-1.3619467007618364,
-0.42721267339551205,
-0.6010502265736278
],
[
0.5618618932109813,
-0.7465058605827365,
-1.6299719686211898
],
[
-0.34515325033934435,
0.5202679726416524,
0.9923122126904744
],
[
0.48653535618743676,
0.5420797625201254,
-0.1137666280201247
],
[
-0.061088541197728545,
-0.04528420901185509,
0.14538916203532826
],
[
-0.5421399867596746,
1.0204995568437145,
1.1145294863030895
],
[
0.31413572883872937,
-0.2007255971869099,
-0.29214613160055736
],
[
-1.0741055492084028,
-2.839273000777224,
-0.39733069663938697
],
[
0.0822858353935835,
-0.18053689029290954,
0.622290865786281
],
[
-0.4632863071585128,
0.3276767567131647,
-0.12222861531831004
],
[
0.5406532899630947,
0.1696354430547187,
0.3629052347587733
],
[
0.6628438964174058,
0.2692381473629243,
-0.8505402357091179
],
[
0.02259185596049495,
-0.09125878449284139,
-0.5016525382900071
],
[
0.1437930945149006,
0.846978444873676,
0.4362725329405932
],
[
-0.3423954579999328,
-0.2245845295685207,
0.38400741971819585
],
[
-0.07337438402674067,
1.65499312106901,
0.9740662463748521
],
[
0.6095150846730387,
-0.5275373012172213,
-0.43453946425494866
],
[
-0.5344357848606344,
-0.7135245613812079,
-0.6577849650554279
],
[
-0.3026412856340183,
0.04428846276306542,
-0.14641331697112736
],
[
1.424230246303657,
-1.5030704780378452,
-0.02272823126383327
],
[
-0.1601391237623611,
0.22308742169564788,
0.17111682002533085
],
[
-1.1290510819151902,
-0.2568470808252945,
0.4105808837777166
],
[
0.3850352128163064,
0.29530087819701517,
0.5383285858802311
],
[
-0.16895805097444389,
-0.24712350836369307,
0.031184321854667126
],
[
0.8133891562319279,
-0.6137091565530043,
-0.6005664081301146
],
[
-0.04807433119900219,
0.3324215843251248,
0.582051658627898
],
[
0.2912969866939739,
-0.15475980009905507,
0.1948555542725948
],
[
-0.5352294566356685,
0.6814139585039942,
-1.849292074603892
],
[
-0.23890408063939036,
-0.04491967984239546,
0.16886844660140427
],
[
-0.8704700126594034,
0.06466341254643238,
0.8508436127307649
],
[
0.10964100638170349,
0.06941430557633729,
1.5366446589180727
],
[
0.5641811114784223,
0.4781622576028386,
-2.0936780141302673
],
[
-0.1392981925990199,
-0.2607736158001457,
0.7472026026796131
],
[
-0.39046283396866716,
-0.23027629708729713,
-0.38838754672896436
],
[
-0.00456028271308144,
0.0649267643403762,
0.35596870687655957
],
[
-0.40564375057958374,
0.4770757287279944,
-0.08077295035909374
],
[
0.1944011867121757,
-0.28712765540618174,
0.6889148804648778
],
[
0.7913358435333797,
-0.4539735014535037,
-1.5582808673282234
],
[
0.1279020668531535,
-0.13053107314478893,
1.016868050437278
],
[
2.823921095979946,
-0.1629057761290622,
0.49834871955749194
],
[
-0.4539511336941916,
0.36835940061820077,
0.05112880655909881
],
[
0.007779457708229146,
0.24298602256096524,
0.3063939779481142
],
[
-0.46547504955110564,
-0.19354885807342745,
-1.1234516263023628
],
[
0.07516388368472253,
-0.1329318793109468,
-0.033735609706678354
],
[
-1.7631043114918394,
0.7066904598771286,
0.7242828685654947
],
[
0.23992826006543688,
0.3492974437487272,
-0.31467650071319164
],
[
-0.518115633641283,
0.5974220889367814,
-0.6087988048009966
],
[
0.17030199411880137,
0.12024442635673965,
-0.44355239232255356
],
[
0.7495096873900259,
0.06169722997056902,
-0.2825174017038052
],
[
-0.019924337394219237,
-0.2032384380716073,
-0.162201330488802
],
[
-0.06015458656432301,
-0.6516093491606135,
0.729007298522491
],
[
0.015245881073911177,
0.9499964067035823,
0.7940790777812683
],
[
0.5643684591500615,
-0.8324471402390419,
0.38359214403493935
],
[
-0.07716382803880104,
-0.41865080670492427,
-0.6182706120768233
],
[
-0.1454170156100628,
-0.1474913232398687,
-0.5719064430187104
],
[
-0.2661649288001341,
-0.2976022158626995,
0.12064087448200586
],
[
0.3418428137977481,
0.2100055315376017,
0.9864394704066656
],
[
0.14932439921142998,
-0.2571392331502066,
-0.7467692804051453
],
[
0.3391281569474624,
0.33906798168840807,
0.36356942115341045
],
[
0.20596699177673566,
0.18565873982165304,
0.10132763406829023
],
[
-0.6499729244335731,
-0.057691615986792476,
-0.18432183082058284
],
[
-0.5769874591415858,
0.5866080609973324,
0.26376960028598295
],
[
-0.06167501731615732,
0.09036608232064879,
0.14605586548317268
]
] |
[] | null | null | null | null | null | null | 3.061543
| 0.960803
| null |
CO_9500436123568683968780246
|
9500436123568683968780246604176444640657646037313767150210386604153846775229253659970440867286274355626077334805726167925051321528184721757706629426419366
|
11867879456948283189120029424942657947060091078213300929202925606174644089358527941510482985808001739715845089281162741385128498639427505199910895647491266
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
15.1507086966,
-13.2806490815,
-14.5180703734
],
[
16.1368836917,
-13.3145896968,
-14.825819352
],
[
15.1145292523,
-13.3567997311,
-13.4991760592
],
[
14.7689831421,
-10.5562370762,
-13.5127208311
],
[
14.4589649056,
-14.4089745727,
-15.1809170922
],
[
15.0777900623,
-15.3113474866,
-15.1670673004
],
[
13.059869184,
-14.6056515032,
-14.5367492676
],
[
13.1803815095,
-15.4511908639,
-13.8877208953
],
[
12.8207346972,
-13.751394957,
-13.9121779358
],
[
11.8592639055,
-14.9847384321,
-15.3501434469
],
[
11.4935083379,
-14.2488395304,
-16.4762411436
],
[
12.141508561,
-13.4135866549,
-16.7813935012
],
[
10.2725979921,
-14.461102795,
-17.0538974392
],
[
9.8726344099,
-13.9677114775,
-17.9013942176
],
[
9.365245836,
-15.3518764809,
-16.5039988344
],
[
8.1946237365,
-15.416318301,
-17.2126949276
],
[
7.6044921586,
-16.0876344704,
-16.826913661
],
[
10.9768032148,
-15.8242827745,
-14.7578757139
],
[
11.2736251448,
-16.356783625,
-13.8710195538
],
[
9.7423406518,
-16.0433000485,
-15.348287479
],
[
8.9990925686,
-16.6868202099,
-14.8636141295
],
[
14.3339511207,
-14.0858634822,
-16.6820958854
],
[
14.3078439675,
-14.9296758236,
-17.5592497752
],
[
14.1801345487,
-12.755053718,
-16.8643280741
],
[
14.1170942464,
-12.2373075007,
-15.969182851
],
[
14.2922224119,
-12.0464160737,
-18.1255140329
],
[
14.626591363,
-12.7486241482,
-18.8893181628
],
[
12.8260726787,
-11.6473766377,
-18.4409487634
],
[
12.2242274774,
-12.5028958067,
-18.1691327438
],
[
12.6558847884,
-10.8472659349,
-17.7366800263
],
[
12.3418793009,
-11.1810744012,
-19.8040110088
],
[
13.0482534887,
-10.8846151247,
-20.9496426542
],
[
14.1234649513,
-10.946961436,
-20.8217582342
],
[
12.4132785477,
-10.4038711736,
-22.1194826988
],
[
13.0409696235,
-10.1576329874,
-22.9731302808
],
[
11.0664337204,
-10.0227938889,
-22.0951734646
],
[
10.3149415134,
-9.5749839299,
-23.1422462678
],
[
10.9837912898,
-9.1844383777,
-23.7355213789
],
[
10.9703354138,
-10.9122362816,
-19.8116852042
],
[
10.3362632579,
-11.04495174,
-18.9215547731
],
[
10.3549168259,
-10.292668517,
-20.8900124695
],
[
9.3158234006,
-9.9886605939,
-20.722009042
],
[
15.2786387442,
-10.8844983395,
-18.0428600005
],
[
15.1708726584,
-9.8879256958,
-18.7159519883
],
[
16.2090189146,
-11.0395750485,
-17.0398343438
],
[
16.3140135315,
-11.9123312911,
-16.5359974357
],
[
17.3406651242,
-10.2228479805,
-16.765018505
],
[
17.4368974465,
-9.5342901607,
-17.570963862
],
[
17.0046289207,
-9.3532487681,
-15.4976430397
],
[
17.9529663929,
-8.9301880324,
-15.1529470696
],
[
16.3796643586,
-8.5110760955,
-15.8442482938
],
[
16.3399139845,
-10.1610688987,
-14.3885388958
],
[
15.0752766601,
-9.8488604469,
-14.1232927862
],
[
16.9285806501,
-11.0826364494,
-13.8108777809
],
[
18.5943713431,
-11.0477763181,
-16.4287609892
],
[
18.4883659654,
-12.0640260908,
-15.7604296488
],
[
19.7625281234,
-10.429323667,
-16.6978254751
],
[
19.9422199544,
-9.363779386,
-17.7054843705
],
[
19.4951274226,
-9.6269206552,
-18.6394678319
],
[
19.5036774184,
-8.4286897485,
-17.3197654689
],
[
21.0546140683,
-11.1221899205,
-16.3463641038
],
[
20.820385341,
-12.1811207161,
-16.233677941
],
[
22.0167317987,
-10.6925225967,
-17.4540843689
],
[
21.9658169851,
-11.3850006219,
-18.2980377117
],
[
23.0534874049,
-10.6614441784,
-17.1561442639
],
[
21.5045823181,
-9.2818467699,
-17.822392486
],
[
21.8719416161,
-8.9532585239,
-18.8164184124
],
[
21.8730075464,
-8.5775383642,
-17.0775220958
],
[
21.6894020327,
-10.7016684886,
-14.9109302732
],
[
22.869834205,
-11.0369350018,
-14.688825057
],
[
20.8705680814,
-10.0557343302,
-14.0908409047
],
[
20.0224599297,
-9.7516092215,
-14.5031123895
],
[
21.2464203247,
-9.7465201216,
-12.7172702051
],
[
22.3427124197,
-9.7774974908,
-12.7347431712
],
[
20.8322993007,
-8.328993569,
-12.2236740507
],
[
21.1423771644,
-8.1597236755,
-11.1957051906
],
[
21.3451629487,
-7.5903166663,
-12.8092801813
],
[
19.3924358766,
-7.7712418583,
-12.2933733852
],
[
19.0227829719,
-7.6404135913,
-13.3188790954
],
[
18.5931990091,
-8.3901523848,
-11.8079787511
],
[
19.3759885859,
-6.4147503933,
-11.6354331867
],
[
19.9076983981,
-6.3760120886,
-10.4819693415
],
[
18.9511621198,
-5.4494191798,
-12.3023261258
],
[
20.9877247163,
-11.0491119874,
-11.9245538838
],
[
21.9830144218,
-11.5679168462,
-11.4603237405
],
[
19.7325369039,
-11.6417606138,
-11.7711795847
],
[
18.93121071,
-11.3390161638,
-12.3100677478
],
[
19.7151640189,
-13.0401001755,
-11.2699648703
],
[
20.6096899819,
-13.1568998435,
-10.6493356836
],
[
18.4847878632,
-13.479237382,
-10.3712561713
],
[
17.6917801845,
-12.8141913439,
-10.7379142183
],
[
18.7019130783,
-13.2011330683,
-8.9859338721
],
[
19.0062295251,
-12.3013583622,
-8.9099093343
],
[
18.088431715,
-14.9504318623,
-10.3912608755
],
[
18.8817824776,
-15.6489460571,
-10.2536030397
],
[
17.4536722634,
-15.112368513,
-9.5627714127
],
[
17.6666350124,
-15.3297810977,
-11.3377917449
],
[
19.7224378688,
-13.9987481645,
-12.4611245058
],
[
18.7430582024,
-14.2428791298,
-13.1826720088
],
[
20.9459740199,
-14.5855313567,
-12.4917763399
],
[
21.6549820609,
-14.1004781532,
-11.9471212661
],
[
21.3214004495,
-15.740773634,
-13.2863061296
],
[
21.9348581912,
-15.4973494688,
-14.1762987727
],
[
20.4494126475,
-16.2657313927,
-13.5635096583
],
[
22.1405932319,
-16.7982540396,
-12.5255862376
],
[
22.6865019244,
-17.6493734752,
-13.2431408885
],
[
22.087598324,
-16.794200766,
-11.1791411508
],
[
21.5697279927,
-16.0239011654,
-10.7823915565
],
[
22.2246605206,
-18.0027026947,
-10.367572386
],
[
21.6697385696,
-17.7421005086,
-9.4385118446
],
[
21.3680881843,
-19.0326433847,
-10.9827133363
],
[
21.5933540563,
-19.1347816841,
-12.0641339273
],
[
20.0356916253,
-18.5139118995,
-10.8260279054
],
[
19.4313818577,
-18.9767726842,
-11.4405129313
],
[
21.4896863572,
-20.4049889149,
-10.2397853492
],
[
21.2077894955,
-20.3036604366,
-9.1744734207
],
[
20.922418327,
-21.23331784,
-10.7420963873
],
[
22.560410547,
-20.6618825571,
-10.3333540402
],
[
23.6582151899,
-18.3177516376,
-9.9142164299
],
[
24.3935999834,
-19.1578542317,
-10.3688113807
],
[
23.9785095228,
-17.3825497952,
-8.9280049689
],
[
23.2178299187,
-17.0133565236,
-8.3754346377
],
[
25.2074517589,
-17.2440060426,
-8.2124685369
],
[
25.9700607211,
-17.7993888643,
-8.7896578089
],
[
25.5740696082,
-15.730327622,
-8.0680367145
],
[
25.0359316495,
-15.4495559245,
-7.1625207567
],
[
26.6490217845,
-15.5397417395,
-7.9566202768
],
[
24.93573885,
-14.903266052,
-9.1362099515
],
[
23.8814761368,
-14.0653422404,
-9.0091965191
],
[
23.2771476599,
-13.7608986514,
-8.1622088298
],
[
23.5705537417,
-13.5345026296,
-10.2199690672
],
[
23.0653150636,
-12.6720420822,
-10.3884505917
],
[
24.4262786286,
-14.0230657201,
-11.2089246228
],
[
25.267376525,
-14.9411966152,
-10.5538199053
],
[
26.2314323355,
-15.6559198329,
-11.2452743794
],
[
26.9840857969,
-16.3272553539,
-10.8683336513
],
[
26.3075969141,
-15.3858476126,
-12.6140669914
],
[
27.0050165939,
-15.9165945678,
-13.2680891476
],
[
24.4507218657,
-13.7826054169,
-12.5844216801
],
[
23.811126126,
-13.0772897843,
-13.1490623039
],
[
25.4077911885,
-14.4980993412,
-13.2527619142
],
[
25.4580876897,
-14.3776200703,
-14.364041637
],
[
24.998356226,
-17.9587967209,
-6.8179729058
],
[
23.9589808063,
-17.7551265839,
-6.2057945499
],
[
27.7073147408,
-19.318146306,
-4.4305298838
],
[
27.8451378774,
-19.3170459553,
-3.1810996987
],
[
28.5529629576,
-19.2513954313,
-5.3534864008
],
[
26.0973911883,
-18.668046283,
-6.3207814685
],
[
26.9490482733,
-18.8356717303,
-6.8376796981
],
[
26.1982800821,
-19.4276789348,
-5.0053885767
],
[
25.4998738326,
-19.0229444467,
-4.2529398514
],
[
25.8537746983,
-20.8788322973,
-5.3695960129
],
[
26.7044733583,
-21.2049743309,
-5.9793001147
],
[
25.9279903978,
-21.4323823581,
-4.4524201671
],
[
24.5381791218,
-21.1746743095,
-6.0731083477
],
[
23.4319605888,
-20.3551057506,
-5.7466424411
],
[
23.5432235173,
-19.5360748336,
-5.0218380592
],
[
22.2031179273,
-20.6595448484,
-6.27864107
],
[
21.3710398927,
-19.9857571564,
-6.1019214152
],
[
22.0180255553,
-21.7984720817,
-7.0984138442
],
[
20.6624278495,
-22.0701383651,
-7.2679445831
],
[
20.5143054366,
-22.713402571,
-7.991568803
],
[
24.3893212541,
-22.2365867234,
-6.9600696558
],
[
25.319193746,
-22.7806399726,
-7.1887009372
],
[
23.1262794232,
-22.5925836144,
-7.4768958131
],
[
23.0157511313,
-23.4485220314,
-8.1451909201
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_34929",
"chig_aimd_train_dir62_file6204_ix174_1233574"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887014853745009158405323
|
4887014853745009158405323749012064864099560884597231307907851728072430613175006484033537117960438481229580101664658321688993595732141241720381012322722739
| 2025-04-16T17:10:46
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.047237
|
[
[
-1.4655338159418287,
-2.452441953492269,
0.06454427021386329
],
[
0.9297178804665926,
0.6165404223558202,
1.2503890604055068
],
[
0.31043031630785084,
-0.9509056506773391,
0.3767063000803347
],
[
-2.5437977982779207,
2.9380188920102643,
-1.3841518529944006
],
[
-0.5964980501324431,
2.514649788794754,
-1.1531138547895095
],
[
1.0636202048796037,
0.4430527014775723,
0.010443849686250655
],
[
1.8738669793688831,
0.8523869908444336,
-0.313948321302041
],
[
-1.2159878520332565,
-0.5892982520904436,
0.12041158317994873
],
[
-0.24260614072751066,
-0.030813773526618907,
0.2907761607654676
],
[
0.35101655027220263,
1.7604597783833387,
0.19658293033628302
],
[
-0.5418076214484957,
0.6579072394185285,
-1.127172181969564
],
[
0.3458804583040139,
-0.6073562231034394,
0.3770659801808047
],
[
0.30341692986581126,
-1.4953678299089472,
0.7216397749393145
],
[
-1.1979651905147661,
-0.24026402407873015,
-0.2714811410958339
],
[
0.5582841701090221,
0.06932155556707324,
-0.3547833462476749
],
[
0.4154274112238042,
1.3149458505780798,
-0.9155053599403726
],
[
-0.22021686809368993,
0.252715048184326,
0.9144334925603185
],
[
-0.08857414724361774,
-0.32836429319814936,
0.20377729698563204
],
[
1.7120464586217992,
-0.226695069158818,
0.20358514106208236
],
[
-0.8477784487382379,
-2.745907943439414,
0.9218496020732414
],
[
-0.33974219275765666,
1.286129670341787,
-0.3330543361266266
],
[
0.09549582315133937,
-1.208669273570122,
-0.7977130604238328
],
[
-1.1307856717173133,
0.9369500110774662,
0.2792605525447068
],
[
0.7019552841437914,
0.7377215680227855,
0.2844085903113601
],
[
-0.026624262274951085,
-0.3519968241268988,
0.07836678627102767
],
[
0.5019892955188903,
0.14859915862996992,
-1.187217095763654
],
[
-0.15117465917326564,
-0.21197100450786452,
-0.6488634781294192
],
[
-1.1559795429956463,
0.535930587929111,
0.8146161720505386
],
[
0.5390833099984486,
-0.5427782080497673,
-0.3745360314977138
],
[
-0.2315342440884018,
0.16832535087457554,
-0.03454791039658475
],
[
-0.9625095625668876,
-0.36468045388136955,
0.9132157340552333
],
[
0.4889356915966163,
-0.9925803210346954,
1.7836009696414776
],
[
0.6625312267074315,
0.7972202758286245,
-1.1032709603729325
],
[
-1.8220804763307141,
-0.7041273078608107,
0.08416806873399779
],
[
0.7026380341459744,
-0.40694554056585086,
0.8097900857976326
],
[
2.670238044983598,
-0.13236933016424926,
-0.6444746189848755
],
[
-0.1390442586657791,
0.2590490370669407,
0.5751158708953842
],
[
0.3129494212536111,
-0.39522744425826695,
0.3478655969429566
],
[
1.2376099186860907,
0.5024347513503864,
-1.0426512441450178
],
[
-0.20822284016840314,
-0.40604634847809146,
0.3397063335931537
],
[
-2.7796692352522223,
1.1043344194347053,
-1.1780144880086278
],
[
0.39879912099025155,
-0.06762393787514126,
0.10408520055319778
],
[
0.18773373589952536,
-0.9268352259612698,
1.5182477401596188
],
[
-0.3278508905357504,
0.42569696109801436,
-0.516576070563935
],
[
0.2886534631278945,
-1.6161491015371456,
0.523198472927022
],
[
-0.24397574965116633,
1.3853457688830515,
-0.28751835376558105
],
[
0.8797064142347335,
1.4584898493441747,
-3.058785317106248
],
[
0.49998806406625274,
-0.46142805521260183,
0.5790072378749374
],
[
0.3694077546395913,
0.9716253279045557,
2.4099621771354713
],
[
-0.025506916505434327,
0.026926869214373664,
0.4417681825580148
],
[
-0.15366734730547338,
-0.40615867980073866,
-0.39978825487223724
],
[
-1.1359464172012401,
-0.23718187201790814,
0.5441836298785696
],
[
0.3326985690234668,
0.20524671999436367,
-0.5506520157967587
],
[
0.45917838108442327,
-0.6143107894134486,
-0.37201406119300523
],
[
-0.03720804923497065,
0.4134037276565581,
0.13976336035855205
],
[
0.3518885881178483,
-0.44180257774994963,
0.23749179609903268
],
[
0.22850204941118196,
-0.757838104878772,
-0.04718544950540741
],
[
0.022944025718422308,
0.20564527972318536,
-0.8562354536316423
],
[
-0.3273931678114345,
-0.09036796534856167,
0.05203542191296567
],
[
-0.4265447808100984,
0.07381049002599879,
0.0944927189437687
],
[
1.0773543057012978,
0.6294276531428025,
0.5685859409854238
],
[
-0.09457129998432988,
0.42929372672791344,
0.031223272232622404
],
[
-0.10634249386946314,
-2.417263492695312,
2.164385317694047
],
[
1.0071976680719386,
-0.25778963969896096,
-1.2610410146086561
],
[
-0.7694512305436284,
0.30508896613374176,
-0.08464221352977938
],
[
-0.4565097740627066,
1.5706859150759924,
0.7683340045042101
],
[
0.42925096131363755,
-0.18479405177137254,
-0.12056650848513986
],
[
-0.1922932403669665,
0.3198296052399227,
-0.678355961990546
],
[
-0.3537054705935865,
-0.5933218092621646,
-1.5810824795367486
],
[
-1.5117300444888149,
0.3343563383617047,
0.5654536002442184
],
[
-0.837542572954233,
0.614046033511986,
1.2437322247545446
],
[
2.4657194935158304,
1.0569145411175593,
-0.8884203952943361
],
[
-0.01887891948138069,
0.5930015475754894,
-0.4262857991647501
],
[
-0.23009337398702553,
-0.7224182709243628,
-0.3031550719769602
],
[
0.7154733537718378,
-0.021433099903726306,
-1.177922804685696
],
[
-0.6265503864919123,
-0.27811154088527346,
-0.8115878604381045
],
[
-0.8624958574841698,
-0.004857104511835238,
1.0814194010537848
],
[
-1.895469902811649,
0.6141054958327263,
1.5271785605910337
],
[
0.44799733957597065,
0.285149300565775,
0.9047407778104686
],
[
0.570495347615922,
0.05567475159288401,
-0.7075762721263797
],
[
-0.26061265228839575,
2.678042509955583,
1.0973063279596582
],
[
-0.16694455262898666,
-2.4344376025154344,
1.972084681272359
],
[
1.5891358633835306,
-0.9279216623174015,
-3.3143731039668296
],
[
1.5023561519433197,
-1.032200406574836,
-0.08253501821882443
],
[
-1.1275727798311987,
0.45887190196476946,
0.09972262488641499
],
[
0.6719089533372176,
0.2538233216777422,
0.49295080779639266
],
[
-0.6539190461640847,
-0.15769465964846577,
0.25749580571039266
],
[
-0.5111760063822012,
-1.9857960469810296,
-1.3226425094809142
],
[
-0.15539251924689365,
-0.5062619266703081,
0.01936114333767291
],
[
1.0747690580395282,
1.7123944840856349,
1.1655907297118284
],
[
-0.12646683222982288,
-0.025956935686366707,
-0.5637003162198964
],
[
-0.28975970937305195,
0.514518827194305,
0.6853754220139462
],
[
-0.7175552506572059,
0.09135649241663908,
-0.31425340447759176
],
[
-0.0021189397451630673,
-3.1665521120641373,
-0.07965091062548776
],
[
-0.5572126319867388,
0.529693142322972,
-0.4587312816852113
],
[
0.11565895134247685,
0.7235136108460017,
-0.5171073565492291
],
[
0.4926293324819007,
0.48315992252918266,
-0.00009984673873921073
],
[
1.0266548403908915,
1.342712049552098,
1.0000749870979322
],
[
-1.0238139281517298,
-0.047690217995020816,
-0.5419754993734344
],
[
0.9955220324111068,
-1.3033373372431547,
-0.611438611291745
],
[
-0.673499115986878,
0.8460307784228528,
-0.0704792150049851
],
[
-2.052907436631293,
-0.7024251322617197,
1.1964327105612003
],
[
0.3382043303919351,
0.05808677701349973,
-0.3445827173719872
],
[
0.8687006902441587,
0.19984525714738816,
1.3686145434184458
],
[
1.5705561575817353,
0.0358575399831655,
-0.7516759341297923
],
[
-0.36040186071527375,
1.1883746381926061,
-0.053267450068882116
],
[
-0.5237182593805823,
0.0786277978857734,
0.4839155065271985
],
[
0.29036723894084776,
-0.3769247258759522,
0.21676326972908092
],
[
0.44984813288097253,
-1.335848404646212,
-0.5094048199870137
],
[
-0.2310377560235556,
0.6843004117188062,
-0.1069116417772716
],
[
-0.5239354905963534,
0.7304869965505855,
0.8447867500456996
],
[
0.4263800213099981,
-0.5715365586484812,
0.11101159763639463
],
[
-0.714893490020213,
-0.8547195971137987,
0.529563534491338
],
[
-0.3180081022708376,
0.3949472921545917,
-0.5409152267649652
],
[
2.1284096558052883,
0.21557228178556642,
-1.7296282902444178
],
[
-0.9933773561370421,
0.3580789879586897,
0.30108307459382777
],
[
0.009490648439510082,
-0.3844734664054966,
-0.5149365056429475
],
[
-0.48796776354775945,
0.5475604322695407,
0.9519283824576492
],
[
0.2041042417887148,
-1.665510800687822,
-0.12353879729602708
],
[
-0.5672027263687559,
0.7316656305248449,
-0.3409168838020811
],
[
-0.5420964866379759,
0.861910094304055,
-0.20500781218848552
],
[
0.30709278811032875,
0.23030856706998343,
0.10643276220032179
],
[
-0.7858137961503758,
2.0779347687848797,
2.4757368319375352
],
[
0.43212767285225273,
0.052585053814717446,
0.05785554281848047
],
[
1.7825529720892441,
-1.7497663921238285,
-1.526527239739709
],
[
0.042893038397488446,
-0.10135106307165721,
0.20244864119794304
],
[
-0.48091514100821137,
0.14935395349779104,
-0.1607714946044586
],
[
-0.5406741284425121,
0.2697117860269258,
-0.16339232115345512
],
[
-0.004007679327975796,
-0.9336655750152163,
0.8823466887613215
],
[
-0.03047072774642552,
-0.3418796362453163,
-0.0017691918005918754
],
[
-0.9783116171597508,
1.9104588049982234,
-1.7451622745890005
],
[
0.4925039859533181,
-0.3537631315205721,
0.5831478829195826
],
[
-0.018393890131189354,
0.391516880612014,
2.0454010506240956
],
[
-0.27510060102167716,
-1.0238715346559433,
-0.7118258525126964
],
[
0.1160662731375984,
2.0566875580225017,
0.4132436076977749
],
[
-0.59205471107194,
0.38210840511602034,
-0.48811766563109044
],
[
0.16641074142706944,
-1.412313212995126,
-0.36163966312730456
],
[
0.08425792073065026,
-0.1816510196765982,
0.2878152163814139
],
[
0.08782026395722846,
-0.1416880842782434,
-0.22622573805722418
],
[
0.4477243195765725,
-0.24954676392332106,
0.7402245284532174
],
[
-0.5711190434681549,
0.2057127666816644,
-0.8520669931082029
],
[
0.13982545402032104,
-0.012242756320381139,
-0.2020918210141441
],
[
1.6286170810573732,
-0.7660589421528708,
-0.9887315453165475
],
[
0.24887838153295894,
0.452702830408294,
0.40449858661013427
],
[
-2.704913563174944,
-2.053339896304824,
1.651521590401011
],
[
3.1813096331142074,
-2.8479860920245033,
2.3493628640047977
],
[
1.8426556883095275,
1.9149761318173266,
-2.179332640882776
],
[
-0.3516821734280218,
0.3592138415339745,
0.49151227243193724
],
[
-0.3005179975093686,
0.13891191336871098,
0.6283501666115342
],
[
-0.49128405870076675,
-0.4158476121679311,
-2.392358004964927
],
[
0.2920190381009919,
-0.12201890805077466,
-0.18446746343744666
],
[
-0.4108772919634029,
-0.8316005804141308,
0.5192011339257354
],
[
-0.011200402409608932,
-0.19234402225556516,
0.28341970405298716
],
[
-0.3046578370969875,
0.0024386735309493827,
-0.1767396964781094
],
[
0.8308869318831171,
2.333330358904833,
0.09831808742765845
],
[
-1.2102228532324113,
-1.4830906022047503,
1.3242929235815095
],
[
-0.051998262044210784,
0.06909687931608585,
-0.26276727432405256
],
[
1.3943324406842812,
1.4595713930930994,
-0.6302678155708592
],
[
-0.24443120022474915,
-0.23009798087467948,
-0.0077227464586157625
],
[
-0.3197640584532672,
-1.976727977760785,
-0.8105521760380467
],
[
0.2891599377714117,
0.5177061050027548,
0.728778725601025
],
[
-0.14464521634711505,
0.15466428813410954,
0.18724546839439712
],
[
-0.3105280704910048,
-0.9036375928462388,
-0.825265113953255
],
[
-0.010273215247907657,
-0.19373221927701406,
-0.0647199550854524
],
[
0.2542169561456935,
1.6800758120663246,
1.1568167720362894
],
[
-0.16331173463374396,
-0.3902788768357266,
-0.16530789388402645
]
] |
[] | null | null | null | null | null | null | 4.873527
| 1.37161
| null |
CO_6854868578752150920360704
|
6854868578752150920360704751804496147100913015856552916134662942468310371874936368002913540179289236290921234355266174905293623044421135650228358717982198
|
10640812324634886098284197022023050062577289555010683488758560809911832912042954868378784885769635311770040444973667940671540712732479738279052222687611511
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
13.1691800653,
-18.0125414268,
-13.133723643
],
[
12.9520747881,
-18.560222246,
-14.0155548653
],
[
12.2170998796,
-17.70729866,
-12.8711218074
],
[
14.4125673957,
-19.3576758623,
-11.586954775
],
[
13.7158706292,
-16.749832643,
-13.4469369832
],
[
13.1572154298,
-16.4195429734,
-14.3589871508
],
[
13.1856129897,
-15.7493494412,
-12.3560025686
],
[
12.1226502434,
-15.7248834676,
-12.3991531166
],
[
13.5516010201,
-16.1214424591,
-11.39811638
],
[
13.5758818276,
-14.2870861625,
-12.5199842578
],
[
14.8114161652,
-13.7945105936,
-11.9869383228
],
[
15.5219544521,
-14.4782070288,
-11.5713504412
],
[
15.1945149833,
-12.4378753174,
-12.0576841139
],
[
16.1943071634,
-12.0929101695,
-11.6818601185
],
[
14.2791835531,
-11.528571881,
-12.5623020576
],
[
14.5816690287,
-10.2127706779,
-12.4504316389
],
[
15.112138853,
-10.0037104738,
-13.2587371281
],
[
12.7221929643,
-13.2939206165,
-13.1081700985
],
[
11.6392635624,
-13.489588996,
-13.4175555977
],
[
13.1288553509,
-11.9317563361,
-13.201052886
],
[
12.3937990053,
-11.3062868915,
-13.6285818954
],
[
15.2353442057,
-16.6669387503,
-13.7206562858
],
[
16.0808973716,
-17.5308486913,
-13.4023621483
],
[
15.5465230813,
-15.6355403261,
-14.5508478609
],
[
14.9171895454,
-14.8318077372,
-14.6585303414
],
[
16.9551784844,
-15.2548157483,
-14.6603181937
],
[
17.4675942802,
-15.5937260846,
-13.7365516959
],
[
17.5807261484,
-15.9112881924,
-15.9852502744
],
[
17.2062099559,
-16.9260691014,
-15.8613422441
],
[
17.0602324485,
-15.4848312963,
-16.8439662222
],
[
19.0599085018,
-15.7480337372,
-16.1392987673
],
[
19.826657126,
-16.27507091,
-15.1133384588
],
[
19.3107640383,
-16.8283571851,
-14.2667144727
],
[
21.2159188282,
-16.1419233294,
-15.0607142127
],
[
21.7850761643,
-16.5579603746,
-14.2725347223
],
[
21.814005212,
-15.5990876771,
-16.1595367631
],
[
23.1857828804,
-15.6897325457,
-16.325318571
],
[
23.3847695718,
-15.0349106388,
-17.0231042302
],
[
19.6931876314,
-15.0379958818,
-17.1268069102
],
[
19.1852901518,
-14.4891319848,
-17.930826861
],
[
21.1089183862,
-15.035560503,
-17.1685490014
],
[
21.5531506008,
-14.5457855291,
-18.0306122933
],
[
17.1343615314,
-13.7150742079,
-14.7365603821
],
[
16.2750402141,
-12.9369674898,
-15.1131465783
],
[
18.3442891181,
-13.4417465786,
-14.190740607
],
[
18.8544865003,
-14.2975947188,
-13.8620277301
],
[
18.89079713,
-12.1826312015,
-13.7665541222
],
[
18.1806461313,
-11.3813909941,
-14.0909395794
],
[
19.2514978757,
-12.0746893899,
-12.3573123933
],
[
18.3693021669,
-12.3849442127,
-11.7929688531
],
[
20.1083401218,
-12.672988882,
-12.0370193121
],
[
19.5766383968,
-10.5499717679,
-11.9447362637
],
[
18.7665113685,
-9.7323687455,
-12.4045387326
],
[
20.4949349257,
-10.3582489324,
-11.0909068654
],
[
20.2611540327,
-12.0049529968,
-14.5365748881
],
[
21.2665264273,
-12.573571242,
-14.1284472293
],
[
20.3630371267,
-11.1010817471,
-15.5647398295
],
[
19.276179297,
-10.8690237668,
-16.4993441402
],
[
18.427487233,
-11.5125582512,
-16.3003802863
],
[
18.9986058026,
-9.8143863977,
-16.4647630971
],
[
21.6572912054,
-11.0078999357,
-16.2892145917
],
[
22.0431995554,
-12.0287280822,
-16.4900730975
],
[
21.2549591347,
-10.2740235917,
-17.6527228485
],
[
22.0461693328,
-10.4558489951,
-18.321653857
],
[
21.2049379471,
-9.2086402326,
-17.4623812725
],
[
19.9605302584,
-11.1236766447,
-17.8678451441
],
[
20.1542655086,
-12.188781347,
-17.9584032574
],
[
19.2915461153,
-10.8270369315,
-18.6566799005
],
[
22.761322409,
-10.2336060777,
-15.4275381551
],
[
23.9600990681,
-10.3213599792,
-15.7328499137
],
[
22.1474238457,
-9.4091008915,
-14.5506766141
],
[
21.1404353142,
-9.6780333024,
-14.2253610048
],
[
22.8907385045,
-8.344717608,
-13.7963978255
],
[
23.535446105,
-7.7308871916,
-14.4519781593
],
[
21.9106979339,
-7.3452615828,
-13.1543530197
],
[
21.3370246532,
-6.8683023934,
-13.9313711894
],
[
21.2600787126,
-7.9306807502,
-12.5420705021
],
[
22.5963725019,
-6.1680144539,
-12.5067955627
],
[
23.0485301506,
-6.5561146837,
-11.6113717192
],
[
23.3295671496,
-5.6921945418,
-13.1233721053
],
[
21.4977084691,
-4.9796702265,
-12.220105391
],
[
21.4504813846,
-4.1243584924,
-13.2011364113
],
[
20.9206778591,
-4.886501004,
-11.0573083074
],
[
23.86678498,
-9.015013042,
-12.8395354054
],
[
25.0979925807,
-8.9180806528,
-12.9331568879
],
[
23.2982393609,
-9.9252971488,
-11.9813945052
],
[
22.3091159823,
-9.8547943493,
-11.7923403037
],
[
24.1741325991,
-10.6536640555,
-11.0581189552
],
[
25.0554732089,
-10.0238299247,
-10.8552677938
],
[
23.452842069,
-11.1915682054,
-9.7917156259
],
[
24.2350131769,
-11.5984966278,
-9.1196101566
],
[
22.6241199303,
-12.2971026693,
-10.1335137958
],
[
21.8272444094,
-11.8494822137,
-10.4689761612
],
[
22.7648597144,
-10.0407325607,
-8.893125641
],
[
21.958677543,
-9.5545975317,
-9.3982407072
],
[
22.3554247552,
-10.6349851249,
-8.0316574317
],
[
23.5048088674,
-9.3652869007,
-8.508218507
],
[
24.6592756373,
-12.0750749425,
-11.7736266711
],
[
25.6609102406,
-12.6320867362,
-11.3105537256
],
[
23.8735968112,
-12.5632476918,
-12.7825740822
],
[
23.1438235254,
-12.016362524,
-13.1797446289
],
[
24.144220142,
-13.8237271786,
-13.5368164041
],
[
25.2000274928,
-14.0580270296,
-13.499239267
],
[
23.6831816198,
-13.7984203726,
-14.5783567908
],
[
23.4561627905,
-15.1142799464,
-12.7726618541
],
[
23.7639333305,
-16.2841969389,
-13.0590940663
],
[
22.652006009,
-14.8029522709,
-11.7287876385
],
[
22.3563750937,
-13.825453364,
-11.6291463649
],
[
22.0695605674,
-15.8586566985,
-10.8905427398
],
[
22.7833674461,
-16.7192685212,
-10.9066482119
],
[
21.9023451178,
-15.4898168833,
-9.4113666691
],
[
21.2990814754,
-14.540608271,
-9.371696672
],
[
23.1908302182,
-15.3007219571,
-8.8079955755
],
[
23.7498067698,
-14.6788584576,
-9.2896688049
],
[
21.2106454225,
-16.5996550999,
-8.5088635471
],
[
20.145909944,
-16.6208248127,
-8.532576222
],
[
21.5434483275,
-17.5813436552,
-8.8357063608
],
[
21.7194401776,
-16.5285025741,
-7.5654114487
],
[
20.7583271901,
-16.3804521392,
-11.515948985
],
[
19.8373306306,
-15.6586116156,
-11.8448933395
],
[
20.7036783609,
-17.7724203465,
-11.720173922
],
[
21.4542858052,
-18.3604080904,
-11.3941256961
],
[
19.5080651595,
-18.5322171798,
-12.1606212003
],
[
18.7883523867,
-17.8065021464,
-12.5803199758
],
[
19.8538644042,
-19.4900572232,
-13.2176066298
],
[
18.9693111581,
-19.7962640666,
-13.7932753656
],
[
20.5144186442,
-18.9410466981,
-13.9126386712
],
[
20.6933679327,
-20.7316308396,
-12.8531272262
],
[
21.3512026504,
-21.0254242567,
-11.699712246
],
[
21.4312260943,
-20.4023706209,
-10.8110865207
],
[
21.7907844223,
-22.3788366941,
-11.6974807561
],
[
22.3502008936,
-22.7935504989,
-10.9941145003
],
[
21.5023214038,
-22.9037098893,
-12.9656559373
],
[
20.8475570345,
-21.8952959458,
-13.6835557103
],
[
20.4276388559,
-22.2896367947,
-14.9750322777
],
[
20.087082905,
-21.5081768046,
-15.6209149023
],
[
20.5712138518,
-23.5435257314,
-15.4576914369
],
[
20.2494070122,
-23.7402419795,
-16.4834194715
],
[
21.5752652972,
-24.230700486,
-13.3817537122
],
[
21.9263839537,
-25.0331712982,
-12.7735836056
],
[
21.1110514032,
-24.5574025423,
-14.6233367999
],
[
21.0957438148,
-25.6000934833,
-14.9199061634
],
[
18.760529552,
-19.0241544342,
-10.8239721265
],
[
19.3754641688,
-19.3717942965,
-9.8279780903
],
[
15.4047984657,
-19.8129330376,
-9.9728828287
],
[
15.0045095283,
-19.9922605098,
-11.3076125373
],
[
14.8416759235,
-20.471699256,
-9.0780853836
],
[
17.4278271881,
-19.0550310995,
-10.944094178
],
[
17.0531810384,
-18.8366666879,
-11.8750965611
],
[
16.5279441166,
-18.8037143879,
-9.7727228806
],
[
17.0092002027,
-18.9577526124,
-8.8089441568
],
[
16.0338900155,
-17.3368234301,
-9.9624091968
],
[
15.9261386766,
-17.1055937348,
-11.034735858
],
[
15.0636789002,
-17.2412832098,
-9.4642789621
],
[
16.9504912558,
-16.4025404751,
-9.2746561827
],
[
17.6563088217,
-15.3746714944,
-9.979639311
],
[
17.7386336549,
-15.397052815,
-11.0542800927
],
[
18.2249179824,
-14.3534491462,
-9.2502644046
],
[
18.7755960997,
-13.5644345814,
-9.785494085
],
[
18.262650348,
-14.2925932724,
-7.8599614693
],
[
18.9201717786,
-13.3521772866,
-7.1720295395
],
[
19.5357092578,
-12.9076499823,
-7.7822336351
],
[
16.9732662175,
-16.3282823448,
-7.8647681882
],
[
16.4157246904,
-17.0536343927,
-7.277009924
],
[
17.6884377528,
-15.3801847373,
-7.1874828778
],
[
17.7459492121,
-15.3167804521,
-6.097369325
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_180325",
"chig_aimd_test_175864"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887509166774578392662988
|
4887509166774578392662988065945676321820513953031581886918995572251990233094219955064598090763570676461777335851911510181270410494442625676520846424156844
| 2025-04-17T17:56:16
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,766.877637
|
[
[
-0.16366526496097253,
0.6863609612718381,
-0.08748067402306017
],
[
-0.604440512206374,
-0.9777255845869142,
0.17168741830001438
],
[
1.0448057219603288,
1.3085249077114243,
-1.9819360003067907
],
[
-0.19021731093855354,
0.025587554726778934,
0.3807924924204065
],
[
1.0961715260860068,
-0.3697954597465279,
0.03132195160290117
],
[
0.31933480155987143,
0.6502796783882258,
0.37353741716883715
],
[
0.5723639888690172,
1.192645146855914,
0.06418582823145731
],
[
-0.10806998694211127,
-0.11378741751904733,
-0.2715588078338246
],
[
-0.032632193445667465,
-0.5457624943607526,
0.19892431227764087
],
[
0.400709292260697,
-0.8917569493242385,
1.051309205124212
],
[
-0.6280072541671323,
0.21088706071469268,
-0.23062071432134615
],
[
-0.33547403243696255,
0.3167281412584392,
-0.3771313990739459
],
[
-0.4393733792236139,
1.332012948901523,
-0.5793533204458111
],
[
0.48973084094991165,
0.17789221296406266,
0.21225139335059823
],
[
-0.7230298196138746,
-1.0852464348744995,
0.5461013278183895
],
[
-0.3078218518915252,
-1.588554026806419,
-0.23157796734346578
],
[
-0.18439049875321534,
0.20074476488722548,
-0.2100950950935623
],
[
-1.7343757736876537,
-1.3070112144987696,
-1.014962736399238
],
[
0.8220844893286879,
0.21981080618574128,
0.5282229982125107
],
[
2.635188672280802,
1.3921092187444573,
0.9420690796025581
],
[
-0.5833185935498065,
1.0628477743125002,
-0.28157897079739863
],
[
0.9137841989572524,
1.4553230208923222,
-1.0984516824088097
],
[
-1.0543492285171912,
0.3708881057409504,
-0.30526223735539054
],
[
0.6465746059996726,
-1.4396401957084632,
0.07990955484964937
],
[
0.15810782917044394,
0.09422219967074606,
0.13876970666534766
],
[
-1.51730349145888,
-0.07170147427331881,
-1.0099121045099972
],
[
-0.014224224143349104,
0.20241158473245507,
-0.09244923637205121
],
[
2.0535275487439866,
-0.5573927359874182,
0.5711154461229224
],
[
0.024013645437990932,
-0.10346437822332905,
0.3312830354436178
],
[
-0.4622082301401679,
0.2750057176397488,
0.47435140639339285
],
[
-1.2631921236543773,
-0.6316352448624943,
1.3224551645304135
],
[
1.0137056084608527,
-1.8127708162619292,
-0.21479488786165207
],
[
-0.338748944514104,
0.95937527893272,
-0.37146712049733127
],
[
0.8720543928895336,
-0.0342887763674747,
-0.5368451245174495
],
[
0.30113387825153526,
-0.7519901521676315,
0.699158729184988
],
[
-1.3124787846869528,
0.21036120340091038,
0.6290825039224694
],
[
-0.9449570784240964,
-0.22238835030412746,
0.3153554030253907
],
[
0.6503657779347456,
0.7399028490533304,
-0.416376114428435
],
[
-2.1578736547875246,
2.033535463161983,
-1.2221839281692228
],
[
0.39269125872549926,
-0.3977225841363555,
0.18781382445087227
],
[
0.6445183966627115,
0.23866161086308163,
-0.3334591925701743
],
[
0.8826483895615895,
-0.6384184665169854,
0.1565911753589898
],
[
0.7221451203103117,
-0.41658790880927843,
0.13951682792230988
],
[
0.5676009922146085,
0.10272275366634373,
0.17933757838641015
],
[
-1.9222633165044045,
0.9293937738110721,
-0.6704328472120784
],
[
1.0021099851594872,
-1.2267933845779888,
0.20660303343480782
],
[
-0.1179968665532552,
0.16388887180448916,
1.2690822621772713
],
[
0.4817116509308078,
-0.6672542988162651,
-0.06835624253241322
],
[
0.360724914290155,
0.3072356968674515,
-0.8294690853354562
],
[
-0.4232754389036762,
-0.01789478705214622,
0.12475861842417302
],
[
0.16546254163308013,
0.11700286999658689,
0.02880029695027048
],
[
1.281666023423894,
1.28820059559631,
-0.8403367414744819
],
[
-0.01928834199550332,
-0.19175886861049718,
-0.8783970322717656
],
[
-0.5265413399984821,
-1.3306879312761455,
1.4266704953738572
],
[
-0.6958556097850938,
-0.21687108668278662,
-0.5886311132604228
],
[
0.1643655390957552,
0.010574437127781593,
0.6362016065992135
],
[
0.04511923998408236,
-0.31932937016722096,
0.8498519509110175
],
[
-1.0255710054432636,
0.016539232809372147,
-0.9495577237860676
],
[
0.1719833530075838,
0.300739819285962,
0.07568479124738699
],
[
0.20921944629699116,
0.07660180135071516,
0.4306185974118064
],
[
0.1055446641946445,
0.7196178900446846,
1.2992059930502526
],
[
-0.36775636092909897,
0.3674840620314303,
0.06669542824007921
],
[
-0.8081778356659362,
-0.09704426258280856,
0.2072960666197694
],
[
-0.12166581310572246,
0.4971688556285842,
-0.4615160704406977
],
[
-0.1776941576120229,
-0.43554020923535103,
0.22394655318090217
],
[
1.3983978353620148,
-0.6390106924012812,
-0.5474239916588759
],
[
-0.19173304772629865,
-0.21417367368782456,
-0.25534887633356496
],
[
0.04380671238489002,
0.5638141877069925,
0.3687425967984731
],
[
-2.3543707059895147,
-1.6722473656998358,
2.5391097662708706
],
[
2.9734591698789936,
2.197136623539759,
-1.8316293081558215
],
[
-1.190708991432954,
-0.5304276973618682,
-1.0279103247615609
],
[
0.9271303878654761,
0.8242636152174597,
0.028472677304814304
],
[
0.5974814179217303,
-0.11970119729411939,
-1.475731565852875
],
[
0.06909666162499765,
-0.7706870465244794,
0.4394624039941313
],
[
-0.4051496571167077,
-1.688775194217325,
0.3732127227473786
],
[
0.6266056963551455,
0.18368848308972713,
0.3784010388076252
],
[
-0.09516217618387879,
-0.03790522943516236,
-0.02397495901048009
],
[
-0.8084250592713834,
1.4417102229872476,
0.40836516129588074
],
[
0.009875428322449045,
-0.10271684879557645,
0.33474768707323
],
[
0.07384670838079724,
-0.39793797314129276,
-0.16527732733410527
],
[
0.9531933445540709,
-0.7537798232573453,
0.25552790820563503
],
[
-0.09159902205799707,
0.28169015924183277,
-0.8700322766981224
],
[
-0.8281799894607693,
0.9001072257193778,
-0.13810796385317547
],
[
-0.9691697533817466,
1.2436847517704863,
0.13804811785189208
],
[
0.8561708755703292,
-0.13438236863728267,
-0.01820949489493383
],
[
0.1415018903693717,
-0.19299771866088994,
0.1895762678277301
],
[
0.28673837748113296,
0.2463901587891978,
-0.33852007770966885
],
[
-0.22770328094354547,
-0.19377344452684098,
0.044790733247441795
],
[
-0.13625028878864817,
-0.42911849356533227,
0.6353613217199198
],
[
-0.6684884793928161,
-0.710928268617851,
1.4911077894658427
],
[
0.9519095929955992,
-0.031259343645936306,
-0.48582396348032447
],
[
1.40748161643655,
-0.7286897062727847,
-0.6571390538276447
],
[
-0.5710336350908402,
0.47262145341144807,
0.1749179703756589
],
[
-1.1896503487865073,
1.8208610987481602,
0.9506028614216302
],
[
0.12183797954509865,
-0.22460061421879968,
0.04062505644879271
],
[
0.0737390274840216,
0.2382473692124941,
-0.3472472181955528
],
[
0.4627877755185763,
-0.6513317168312841,
-0.9936902571437977
],
[
-1.7898435609207137,
-2.175386320509147,
-1.8434437599813178
],
[
0.2592285832342067,
0.8709450581520624,
0.2061052909250659
],
[
0.06714473448269774,
1.644356669192479,
0.688322915809888
],
[
0.8901712384573317,
-0.15348049488105986,
0.6978851165889491
],
[
-1.752838745364543,
-0.2461641818339584,
-0.6732147189069829
],
[
0.629362345816344,
-0.1633974804322453,
0.06845166469978488
],
[
0.3137683805696776,
0.11726545715058344,
1.0425931423935786
],
[
1.923449937020462,
-0.7979331760465225,
0.005597156250708339
],
[
-1.7372562131861544,
0.23059156004235964,
0.538354246217252
],
[
2.5742764771913427,
-1.1733960382367807,
-0.17369311786223707
],
[
-1.1670733937809994,
0.559325718562768,
-0.22411376714802192
],
[
0.14798604800690052,
1.1689072180656765,
-0.2596114093396292
],
[
-0.8770140598364333,
0.2428922412401709,
0.49352626058234295
],
[
-1.5141912490473926,
1.600944489251279,
-0.9724805790461631
],
[
-0.04262860359038084,
-0.05527342174496502,
0.09787780448064559
],
[
0.7463138026201764,
-1.1518258038320461,
-0.7409488792223545
],
[
-0.17201880128015776,
0.1253786080856294,
0.34450825613527014
],
[
0.837009047471869,
-0.035739526923116424,
0.043741269001501416
],
[
-0.24052611326436246,
0.14235031417422542,
-0.31439317848304454
],
[
-0.19291139053872763,
-0.009181001914523,
-0.24962029725177473
],
[
0.22959534031545317,
0.03299018099792683,
0.8481779635867092
],
[
1.4966891059687464,
-0.30655628298119514,
0.31155452206778433
],
[
-0.2219557926696069,
0.30609213020636167,
-0.3626354610777277
],
[
-1.2062361130659813,
-2.3021591202845664,
0.42537349391006557
],
[
-0.3795530736520459,
-0.09950972844443755,
-0.39147677375015266
],
[
-0.5830606214468798,
1.8480269002586596,
-0.4402565410838664
],
[
0.49610651223363855,
-0.17347490431543044,
0.8143996537730813
],
[
1.862904077936495,
-0.5719363646587827,
-0.444601951808345
],
[
0.25768792898027915,
-0.2699038603163174,
0.15065910409023217
],
[
-0.2792079039550268,
0.19196040157767083,
-0.35222423512218165
],
[
-2.5734383801074854,
0.8045513742504689,
3.0225807666439457
],
[
0.5614338064071845,
-0.9850199095416852,
-0.33165160278276345
],
[
-0.10868016417776727,
0.2753478028580156,
-0.6868625378658709
],
[
-0.421070244507093,
0.40211971009997344,
0.3394500622018534
],
[
1.0012518523321,
-0.23529648487785365,
-0.6085681529296382
],
[
-0.15737382108040687,
-0.13892625921142304,
1.031508671372988
],
[
0.06234082823054014,
0.021381586028843574,
-2.132877893284004
],
[
1.4743746102237205,
-0.18256954001185072,
-1.6281824607997921
],
[
-0.4049331470026662,
-0.3251141135497655,
-0.24759503542413913
],
[
0.44646986923857185,
-0.06987434671074245,
2.712842751534772
],
[
-0.10306713552559092,
0.10483997909418727,
-0.583489943647602
],
[
-0.887724189261764,
0.45423393346572705,
-0.8692554596555918
],
[
0.5843287210161101,
-0.05797355043625234,
-0.08274672552323262
],
[
-0.7183198225760256,
-0.37331001433697014,
0.3603845134566832
],
[
0.1623853366022374,
0.0823727240702979,
-0.058943968326930524
],
[
1.9191618634074754,
0.7133621230123355,
-1.251535870663811
],
[
-1.5837584445172463,
0.2965378397772178,
0.20397989119686066
],
[
-1.3774709053342822,
-0.34263664884109835,
2.523592995849087
],
[
-0.18198508842054215,
1.1004438170950992,
-2.8131113783240433
],
[
1.2144720336113533,
-2.0801818523891087,
3.6772479980301855
],
[
-0.4953930432977726,
-0.12485753181237157,
2.090103972728837
],
[
0.18716600298379016,
0.3444074787671289,
-0.3664386277917602
],
[
-0.6567681354247465,
-0.04854920253879063,
-1.7857492051648345
],
[
-0.23373305741496223,
0.27489573738085415,
0.040624846921120325
],
[
1.7595986278132414,
0.2104356102148554,
0.24185110639949253
],
[
-0.11129674030826678,
-0.2575697553730525,
0.21173851858908815
],
[
-0.17764966971701168,
-0.151551613061584,
0.17749565871439096
],
[
-1.0881882714232867,
-1.4442743709402939,
-0.06940055022070199
],
[
1.1249970724813692,
-0.45713982649471485,
2.4146172098946894
],
[
-0.21249979248792164,
-0.03848703063747216,
-1.0854390316225027
],
[
-0.12827966837245924,
0.6275881090247832,
-1.116401150741172
],
[
-0.8993313257005564,
-0.3396967252527485,
0.2503247129595103
],
[
1.3557459497097517,
0.14656127071921904,
0.48623332612939785
],
[
-0.21979352967675445,
-0.8825465781607793,
0.9174882046594734
],
[
0.2154306519635868,
0.8702722756805801,
-0.74161330235605
],
[
1.537820541821205,
1.5474776912895212,
-0.3901368470063724
],
[
-0.6498155473825012,
-0.05042802901367468,
0.20491611253872202
],
[
-1.8582413089802299,
-1.5364138845954771,
-0.573967966739362
],
[
0.2397078723288869,
0.22708126403383025,
0.2553984609211785
]
] |
[] | null | null | null | null | null | null | 4.395936
| 1.276089
| null |
CO_3600313478976587288491427
|
3600313478976587288491427493374926092998356112092199819947077403418250904570136778050805335183149915947823725548225149494952277007093207244611031724973962
|
7359175113268101041759345891656651919875510069794714328673416692165060032467175638556153546822955758016288223778152323426222217635455806852061700242297935
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.4797727518,
-18.6240247317,
-12.7415045842
],
[
13.5467053613,
-18.992473184,
-12.7489980369
],
[
14.1775281967,
-19.0557249616,
-10.8352298245
],
[
15.0849334008,
-19.2606617814,
-13.2730106131
],
[
14.2986703003,
-17.4166831914,
-13.596115843
],
[
13.8714121945,
-17.7563507309,
-14.5724317647
],
[
13.3942669764,
-16.3725235699,
-12.9015064361
],
[
12.4737768515,
-16.1892099556,
-13.4525637227
],
[
13.0942922688,
-16.7261232129,
-11.9183758881
],
[
14.0604006994,
-15.0091809872,
-12.6199642151
],
[
15.232393317,
-14.9408688863,
-11.8169530675
],
[
15.7908796488,
-15.8288502246,
-11.494730728
],
[
15.7100800234,
-13.7127029588,
-11.421392767
],
[
16.5463988253,
-13.6180993289,
-10.7679215407
],
[
15.1179126011,
-12.4816608463,
-11.8390872277
],
[
15.7527993259,
-11.3484431045,
-11.3605947425
],
[
15.409223365,
-10.5490257745,
-11.7718546262
],
[
13.4339425167,
-13.8253419771,
-12.9380679355
],
[
12.4824048408,
-13.8973947245,
-13.5253373249
],
[
13.8770324065,
-12.6004088349,
-12.5374103395
],
[
13.3530234513,
-11.7365563883,
-12.8420479384
],
[
15.7674454678,
-16.942178566,
-13.8160776793
],
[
16.7287493402,
-17.6296022487,
-13.4147096654
],
[
15.9540547456,
-15.7552443523,
-14.4908838574
],
[
15.1549582009,
-15.1764517732,
-14.7303738658
],
[
17.3111887009,
-15.1764066764,
-14.7456263867
],
[
18.0062296047,
-15.8029336736,
-14.1760638856
],
[
17.6665435572,
-15.1954847351,
-16.2944725668
],
[
17.2305207058,
-16.0686711919,
-16.799530789
],
[
17.3562597173,
-14.3257080581,
-16.8764694005
],
[
19.2350173359,
-15.2560806369,
-16.4205252137
],
[
19.9197278329,
-14.1869059151,
-16.9520784877
],
[
19.3816955822,
-13.3267457548,
-17.2575510338
],
[
21.293124279,
-14.3395166914,
-17.2429867363
],
[
21.7077934822,
-13.5291649682,
-17.8856655485
],
[
21.9873249579,
-15.5238113504,
-16.8603417318
],
[
23.2846731697,
-15.9129747094,
-17.11823628
],
[
23.7258832417,
-15.172103515,
-17.5169882739
],
[
19.9507463501,
-16.3650722873,
-15.8438138625
],
[
19.340854976,
-17.0677484988,
-15.2972892598
],
[
21.2800099982,
-16.4670037338,
-16.0703156184
],
[
21.7661757319,
-17.3157155809,
-15.6546948077
],
[
17.3141644898,
-13.685167652,
-14.3293918681
],
[
16.3531698039,
-12.9624514886,
-14.5960944599
],
[
18.5445790557,
-13.393437539,
-13.8098938691
],
[
19.0476908371,
-14.1832979053,
-13.4982171638
],
[
19.0790587442,
-12.1432919211,
-13.282168589
],
[
18.3273961985,
-11.3316631826,
-13.3638723223
],
[
19.3426046985,
-12.3872202579,
-11.7491464399
],
[
18.4721066324,
-12.8734551627,
-11.3256419998
],
[
20.1587858402,
-13.1190534737,
-11.6550450906
],
[
19.7050030852,
-11.0920886213,
-10.9957552042
],
[
19.6507434156,
-11.0534943856,
-9.7548323776
],
[
20.1642170129,
-10.1771581874,
-11.8301772266
],
[
20.35058711,
-11.8959491738,
-14.1541284048
],
[
21.3476146328,
-12.6224420516,
-14.1057127424
],
[
20.1802052463,
-11.0082758024,
-15.174767155
],
[
18.9907328583,
-10.166416893,
-15.2851391681
],
[
18.1305759649,
-10.8208754645,
-15.5344541993
],
[
18.7391433047,
-9.6145148643,
-14.384467988
],
[
21.2739973018,
-10.5402224038,
-16.0313660658
],
[
21.966504586,
-11.3662562923,
-16.2796200783
],
[
20.5021430149,
-9.9203609583,
-17.1963756265
],
[
20.1380942722,
-10.8032204105,
-17.7470722019
],
[
21.0998573845,
-9.2312373442,
-17.8164157592
],
[
19.3120610833,
-9.1995468159,
-16.4281263305
],
[
18.4577032573,
-8.9008603182,
-17.0250824102
],
[
19.7551057144,
-8.3005775018,
-16.0291666472
],
[
22.0910472411,
-9.3958316859,
-15.3096071744
],
[
22.9156622526,
-8.8902328407,
-15.9913541788
],
[
21.7638625184,
-9.1032584642,
-13.9899915936
],
[
20.9779053456,
-9.6560431125,
-13.576390226
],
[
22.4279559506,
-8.0857186244,
-13.1151985863
],
[
22.8895434025,
-7.3414977128,
-13.8132884356
],
[
21.4874351308,
-7.2983366184,
-12.1949360949
],
[
20.8182947178,
-8.0148027335,
-11.683360834
],
[
22.0919739362,
-6.7659108767,
-11.4508476159
],
[
20.5355804119,
-6.3825254466,
-12.878901656
],
[
20.9866837578,
-5.6831847596,
-13.6088720401
],
[
19.7422079797,
-6.8998219599,
-13.4252559872
],
[
19.7012882046,
-5.5210258425,
-11.7717935514
],
[
19.8145306167,
-5.8800946025,
-10.5679328041
],
[
19.0556520222,
-4.6122905632,
-12.3054088437
],
[
23.5703901459,
-8.9115421818,
-12.4732322894
],
[
24.7382792139,
-8.627239198,
-12.6648025571
],
[
23.1764309982,
-9.9559397,
-11.6804525968
],
[
22.1725634438,
-10.1652059679,
-11.5220732783
],
[
24.2277565905,
-10.7308070394,
-11.0346351739
],
[
25.0341026936,
-10.0127043582,
-10.818008815
],
[
23.5708081996,
-11.5138307349,
-9.8569067283
],
[
22.6325396146,
-12.0133567236,
-10.2162324035
],
[
23.0466258872,
-10.6380137176,
-8.8107706566
],
[
22.540754885,
-9.9977162907,
-9.3221135687
],
[
24.4936748158,
-12.5368517935,
-9.0982114814
],
[
25.1214569908,
-11.8771774155,
-8.4832218592
],
[
23.8858734042,
-13.136126294,
-8.3965350102
],
[
25.1283383568,
-13.1577066101,
-9.6715006522
],
[
24.842733084,
-11.8090057249,
-11.9271070916
],
[
25.8805955838,
-12.4254975787,
-11.7217842536
],
[
23.9299306158,
-12.3252595406,
-12.9009493372
],
[
23.063176481,
-11.8408004701,
-13.2015330028
],
[
24.2617727399,
-13.4689827591,
-13.6941399079
],
[
25.3253347653,
-13.5671683123,
-13.7819481325
],
[
23.8192426785,
-13.3873177354,
-14.7336906968
],
[
23.7760667686,
-14.8252034449,
-13.103041892
],
[
24.6643568882,
-15.6994028923,
-13.1594282073
],
[
22.504474152,
-15.0222686863,
-12.5157657231
],
[
21.8095480114,
-14.4918513914,
-12.9971496167
],
[
22.2344637679,
-16.4562805012,
-12.1627343573
],
[
22.8487036646,
-17.0900047135,
-12.8631343128
],
[
22.8124037574,
-16.6938250011,
-10.6865652327
],
[
23.8187700312,
-16.2633607656,
-10.7275971858
],
[
22.8973016878,
-18.0575748858,
-10.3637013749
],
[
22.3540400421,
-18.2502531298,
-9.5934137582
],
[
21.9113605287,
-15.9621379377,
-9.6801639548
],
[
21.7119076911,
-14.9363235038,
-9.9737073277
],
[
20.9922821553,
-16.5081866355,
-9.4567013631
],
[
22.4796643118,
-15.8881600886,
-8.7706100033
],
[
20.6742982269,
-16.6867825425,
-12.2825541395
],
[
19.8680508363,
-15.9014396519,
-12.7586809537
],
[
20.4023014064,
-17.8918835097,
-11.7568261575
],
[
21.1912631823,
-18.3261349753,
-11.2654095768
],
[
19.1423582595,
-18.7110977997,
-11.877776182
],
[
18.4854141621,
-18.1512588063,
-12.5878887728
],
[
19.3371097181,
-20.1097279053,
-12.4160835367
],
[
19.8539014496,
-20.653761617,
-11.6254731993
],
[
18.3784845704,
-20.6235214991,
-12.4968038413
],
[
20.1889839009,
-20.21932915,
-13.6808122785
],
[
21.4405517246,
-20.6901033353,
-13.704997254
],
[
22.0305549142,
-21.0758523996,
-12.861483279
],
[
21.7907718813,
-20.8143434935,
-15.0396206723
],
[
22.6753181517,
-21.1351699305,
-15.3306844791
],
[
20.7834728543,
-20.3080278021,
-15.8435184915
],
[
19.7197148418,
-19.8997981668,
-14.9635700136
],
[
18.5306051349,
-19.3432563566,
-15.5130559991
],
[
17.8337113976,
-18.8555583165,
-14.8348115296
],
[
18.4705280973,
-19.2321250696,
-16.9537787511
],
[
17.5704329005,
-18.7731568482,
-17.3261812181
],
[
20.7084333212,
-20.2081907276,
-17.2150441519
],
[
21.4507738045,
-20.5859056563,
-17.8914905847
],
[
19.5584787442,
-19.6301337057,
-17.7591194945
],
[
19.4416145872,
-19.568818837,
-18.836207301
],
[
18.4758978587,
-18.9908686457,
-10.4961137352
],
[
19.2522753956,
-19.2925774449,
-9.5838554286
],
[
15.0649174662,
-19.6990167659,
-9.2059171425
],
[
14.9541800309,
-20.3839236223,
-8.1767834038
],
[
13.9322575633,
-19.4732028266,
-10.035109019
],
[
17.1147506069,
-18.9831076603,
-10.5701882592
],
[
16.6706767601,
-18.6492866217,
-11.4166589499
],
[
16.3314306271,
-18.8007008531,
-9.3041507538
],
[
16.9970179988,
-19.1748851846,
-8.5238762031
],
[
15.8833162883,
-17.290261899,
-9.1987457637
],
[
15.6609331412,
-16.9325459651,
-10.2083801221
],
[
14.9808017124,
-17.1731244628,
-8.60226229
],
[
17.028436732,
-16.4280701615,
-8.5469035409
],
[
17.5784947602,
-15.2597383156,
-9.0851546977
],
[
17.3749415364,
-14.8983801407,
-10.0507281345
],
[
18.5120395697,
-14.537068167,
-8.2906351041
],
[
19.1097535584,
-13.688378989,
-8.7020738419
],
[
18.7276129627,
-14.9213498247,
-6.9810941998
],
[
19.4948664986,
-14.2490992308,
-6.0735635519
],
[
19.8893510377,
-13.4548246663,
-6.4126525747
],
[
17.4685429671,
-16.9402274263,
-7.2984129509
],
[
17.3277269025,
-17.9702945593,
-7.0101704064
],
[
18.358257526,
-16.1709571283,
-6.5293988212
],
[
18.6976465489,
-16.5650636848,
-5.5850030047
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_97186",
"chig_aimd_train_dir13_file1316_ix96_261096"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887851062753216593611947
|
4887851062753216593611947193676937756994547146894323221934904424201155163265468098197499226473411911915514130710998022257146577238457131204399977492400498
| 2025-04-16T20:23:59
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.24392
|
[
[
-0.0440318212969152,
-1.9392443941943478,
-1.9997381978968505
],
[
-0.665710869000963,
-1.0122329989988175,
0.013577757803291008
],
[
0.08832288002620735,
0.03812655868566876,
0.6529418988976426
],
[
0.13809270915017022,
1.6048766216082353,
0.683315495601654
],
[
0.43430679601988587,
-0.9351132915013164,
1.2211163574670219
],
[
0.06037674304096455,
1.464062482693798,
1.2181292139605038
],
[
-1.1437956884414533,
0.7815669749986022,
-1.6668947037525563
],
[
0.4004520494229157,
-0.1521045130507973,
0.2992881108895322
],
[
0.9919116229922553,
-0.200488754725231,
0.8395404764543596
],
[
-4.1169046858782545,
-0.2212800495993252,
0.5458806706891178
],
[
0.8371596897048998,
0.6077529868807835,
0.08541230119654618
],
[
-0.7160332851831999,
0.18384923435266606,
0.14986028392096223
],
[
1.3386224285773871,
0.5745576755704505,
-1.4595901907185649
],
[
-0.1861145577489472,
-0.6307799610672238,
0.7639491291065803
],
[
-1.6978454185793428,
2.1233260845332653,
0.9500378768558834
],
[
0.7093972526368533,
-1.5733205731725053,
-0.46694906584179824
],
[
0.13452840126152105,
0.2380997773758365,
-0.03151143808948185
],
[
3.1216386935616662,
0.3365903414526718,
-0.8073993424020265
],
[
-0.2546079973685567,
-0.010151242931192031,
0.26243692537657815
],
[
0.27743292701376615,
-1.553212507220988,
0.05566540448178464
],
[
-0.42203347859186086,
0.15473478467188287,
0.16499316699326863
],
[
0.7033365640309128,
-0.7193761849083231,
0.33836825722362307
],
[
-1.2736764121813986,
-1.3518957236247287,
-1.6738814284785692
],
[
1.8063578272834087,
0.6796110164213163,
-0.6042876005437486
],
[
-0.3809527783686445,
-0.1696073037604309,
-0.12525439355070536
],
[
-0.9788117161755225,
-0.6066855331875424,
0.06057086906886238
],
[
-0.18868665959012845,
-0.28739163578314275,
0.10731779076165551
],
[
-0.7315068656930858,
-0.8468483962175883,
-1.9762658794455965
],
[
0.4704532474518879,
0.6055146435737454,
0.3543307936867036
],
[
0.2063846049180516,
0.1332112803803678,
0.266877309280559
],
[
-0.01917768145195802,
-0.5838084583632944,
0.3083687408855657
],
[
1.215697990907048,
0.15387845868052763,
0.30207958548256475
],
[
-0.5610141687387484,
-0.05736125615476364,
0.3308081858729382
],
[
-0.926630517425347,
0.5838005997150106,
-0.8328632104947703
],
[
-0.41847905387861567,
-0.712463287393733,
0.7118314988752965
],
[
-0.5578941438708577,
-1.579786031145558,
0.776769760026268
],
[
0.27536377049933464,
-0.15826582391997862,
-0.270197528315431
],
[
0.57274422445049,
0.4772503822880532,
-0.11087907002304016
],
[
0.6517717548758227,
0.876852968431169,
-0.7002186017860828
],
[
-0.027707223737087453,
-0.06733939385376166,
-0.2517007165588817
],
[
-0.5199136314151204,
-0.04068515551596613,
0.6291787097777586
],
[
0.4113965641217673,
0.22240205667926793,
-0.01124708898461094
],
[
0.13431274558500073,
1.5110858067612722,
0.5876999722843322
],
[
-1.3286988578707837,
-0.04268715705082809,
-0.8348521451220634
],
[
1.8339329805584266,
0.0018112252285837152,
2.4777281720513527
],
[
-0.5218556372860756,
1.0206728743247193,
-0.5528343934461604
],
[
0.1375657116793135,
-0.36839481079483427,
-0.82524549726507
],
[
0.1692590143461506,
0.03004148717986134,
-0.24382191824369337
],
[
-1.160212010141292,
-1.701431656123989,
-0.4498328564088584
],
[
0.4139107710180431,
-0.23214737920171866,
-0.16048043889840335
],
[
0.18736094535326872,
-0.3234636776800612,
0.6305774539324305
],
[
2.186341270774539,
1.0532186144758489,
-0.32296470521567094
],
[
-0.5787459541463315,
0.3109284261713041,
0.7731116327208839
],
[
-0.8622678750497805,
0.2608566078063814,
-0.09434382096058198
],
[
0.6380484515321032,
-0.06930946010598542,
0.3548525203120874
],
[
0.1265608856644775,
-0.5831472516154269,
0.49895753894498535
],
[
-1.3567736992696444,
2.969142739280631,
-1.080569937773985
],
[
-0.8221833374095601,
-0.8331275881579673,
0.055626258181849984
],
[
0.7113189887463591,
0.2067847129747381,
0.49804904056320565
],
[
0.36419988991962476,
-0.23079607809858022,
-0.07280921170243036
],
[
-0.3201841015713552,
-0.9784485122005622,
-0.021697749680783494
],
[
-0.05245007173434357,
0.5008150126452561,
-0.11191570410047003
],
[
0.017383694636420744,
-0.4530110292875446,
0.795259510428144
],
[
0.4180692231937027,
0.6693607077181639,
0.5999820599420729
],
[
0.08181431649655325,
-0.06633546242005586,
-0.30425272486641114
],
[
0.13342511289402448,
0.6967076908002292,
-0.2561112305244236
],
[
0.44614612177334695,
0.19233867521821138,
0.11020137045410328
],
[
-0.10881569320700024,
-0.7382253677870564,
-0.48378370817898947
],
[
0.06557489057498178,
-0.17999617284121933,
-0.603732169895635
],
[
-0.4148683723459038,
-0.4628419751572596,
-0.18846358881091652
],
[
2.3796893142613835,
2.0961272211887465,
-1.6982976282768503
],
[
-2.2505850755850596,
-2.0117896663368957,
1.5913898559586712
],
[
-0.22354372126447467,
-0.5527335834243559,
1.1423967837396038
],
[
0.3132413694931279,
0.17008050159997884,
-0.4403416202034102
],
[
-0.25255475135153366,
2.1370574995911586,
0.7647896997054274
],
[
0.2544005704151701,
-0.28352178484651896,
-0.43768815359687746
],
[
-0.2200325218379293,
-0.5503213348703748,
0.7371413940613599
],
[
-0.9676507321797084,
-1.4320000766235106,
0.9650784072051616
],
[
-0.08754335272962868,
0.4547922648475909,
-0.4054438639012645
],
[
0.16707434549804567,
0.27546236279317815,
-0.13842430982140178
],
[
1.6295308856594277,
-0.26570118147495236,
-1.0558263795595537
],
[
-0.6194361900280684,
-0.28441802722003334,
0.22254445386233346
],
[
-0.25281279964634135,
0.22642699891053758,
0.08373381583012793
],
[
-0.3437262335545931,
1.0917498527310563,
-0.8435632907552422
],
[
0.757132666022922,
0.0026857828485752637,
0.021363419707533707
],
[
0.5759992259564773,
-0.38461768130914853,
0.6310872538073198
],
[
-1.26657836567516,
-0.39190655854443734,
0.233127337404337
],
[
0.062275613422794154,
-0.9736814501650816,
-3.561268080226136
],
[
0.011028761149983031,
0.07413918180006433,
1.030056293576462
],
[
1.4749901671503935,
0.43736275167938227,
1.3775864095045398
],
[
-0.013502433965636955,
0.2796707941215487,
0.15823282739328548
],
[
-0.1041075547068168,
-0.15754701338903615,
0.055167999393229424
],
[
-0.41877930159086996,
0.028225717649811556,
0.12660288915994472
],
[
-1.6980692757676108,
1.3739101185989846,
0.5838841930928774
],
[
0.27756481243841047,
-0.5416990425759813,
-0.03456062627727394
],
[
0.45766681580215574,
-0.09047617142508757,
-0.6669163878246145
],
[
0.4654991914927865,
-1.0588249001465684,
0.10774102577532411
],
[
0.8551501356634762,
-2.3435573719404093,
-0.4580721593295133
],
[
-0.47737237093160045,
0.9866515886030028,
-0.10131305964993559
],
[
0.7969843476695161,
1.5234235444245714,
1.7107092911125619
],
[
-0.9652096150662941,
0.6194075092271987,
-0.5222059485063376
],
[
-1.1990342360740895,
-1.067110522288514,
-1.1508666813877064
],
[
0.2475517910894692,
0.07850246224174516,
0.09525092611939727
],
[
0.5540029020636801,
0.4232752565873898,
0.6712418009015038
],
[
1.1025454422353351,
1.380092243457336,
-0.30669282699512684
],
[
-0.03226008318406145,
-0.8930917004623968,
-0.09035596784846354
],
[
-0.2041987115575756,
-0.6249668226033629,
0.8855457110039795
],
[
-0.412561206001333,
-0.9643786555289908,
0.13259350572573378
],
[
0.7547846608302057,
1.8658238868682957,
-0.20632933859303615
],
[
0.5733408449736287,
-0.8932742480455413,
-0.5586332432112199
],
[
-1.9752395884159948,
-0.19136757160060539,
1.3902274616032984
],
[
0.5792677705692891,
0.4866346831887029,
0.2245524310175663
],
[
1.0511857906040372,
0.5762152027273528,
-0.0849872920005088
],
[
-0.6703300153842924,
-0.460756214255076,
-0.27108551475442555
],
[
0.011397347537098892,
-0.24099673146451528,
-0.16605990502705728
],
[
0.09340004573796024,
-0.37289148961422236,
-0.09521720032755866
],
[
0.3217868440447746,
-0.0367812930679505,
-0.1213253660128944
],
[
-0.08158295168688108,
0.5596285241453086,
0.3487310006526895
],
[
-0.7108938407722529,
0.6067495234829172,
-0.7657131262535801
],
[
-0.2795307316754041,
1.1063599180013992,
-0.25819700231116155
],
[
0.4471446109298479,
-1.6559428310949238,
0.8665286855751094
],
[
0.1656752122205536,
-0.041780743061217804,
0.1907984209716583
],
[
-0.10903837486339206,
0.03583015172313197,
-1.289959123254719
],
[
0.030358260366848203,
-0.29743849583754534,
-0.034926978609597197
],
[
0.042076245107749426,
-1.160943786897675,
-0.4408284482262177
],
[
-0.4038729505860778,
0.3891703149016185,
0.27827826504744474
],
[
-0.7977989150678784,
0.6352983246401347,
-0.1505155313752904
],
[
1.7990665282347638,
1.2084911097412663,
1.6414909428904016
],
[
0.07920829838383123,
-0.11459514669610163,
-0.8230891581909551
],
[
0.5086379650329066,
-0.16142492978047754,
0.20985619545109996
],
[
-0.725551256575417,
0.1693547113485211,
-0.8119181957798858
],
[
-0.8181709613963565,
-0.24069893277700322,
0.4769475903112057
],
[
1.5002327141560468,
0.38633917155003966,
-0.22632849913540656
],
[
-1.383020098795984,
-0.1107446566606342,
-0.26841293214921075
],
[
0.5684762818208842,
0.49545230425425646,
0.11911041361328295
],
[
-0.41872294681041344,
-0.3002063509475087,
-0.004453048083036614
],
[
-1.1811920023717724,
-1.1781364712098978,
0.34557316284277934
],
[
0.21755358361907962,
0.3120902299033075,
-0.5731632362570477
],
[
0.10941993291822573,
-0.31784695372166266,
-0.6851929560649598
],
[
-0.5752386214577402,
-0.14879817998621353,
0.04117143658991459
],
[
0.5291521718053919,
0.9424485260538363,
0.3340146885256144
],
[
0.4207435391642073,
-0.2995921573112755,
0.9217212105905627
],
[
-0.5377696395210433,
0.772086484569495,
-0.5006605989141222
],
[
0.3379131114175637,
-0.8226847942734943,
0.8596198235090667
],
[
-0.45760950045977267,
0.8345387951274383,
-7.135041150178631
],
[
1.1097543043900193,
1.2109113040199664,
0.3191266181299534
],
[
-0.14712022524182278,
-0.9976291052708247,
5.236000944809992
],
[
-0.892693551625504,
-0.2950229683115483,
0.8389316897205294
],
[
0.551475644586667,
-0.7801029724979666,
0.4199753862269868
],
[
1.1464674465416715,
0.8140609400455431,
0.05882065993116111
],
[
-0.050178054337100424,
-0.03871104837291776,
0.1530441086045257
],
[
-1.1198533422771235,
0.8329080276475523,
-0.08602401043323536
],
[
0.07712272796134984,
-0.4307770738028738,
0.07327627881670702
],
[
0.619268932522731,
-0.3455154883101007,
0.011706063432683942
],
[
1.0236979994838502,
-0.2940256029852902,
0.1756643923000003
],
[
-0.6243921888801319,
-0.042600469738370256,
-0.8052487857474417
],
[
0.0865140738898412,
0.3068307179726667,
-0.2752940277169542
],
[
0.39834543915676024,
-0.7576540307368715,
1.7535184068744125
],
[
-0.10986796566797832,
-0.11879683504301536,
0.5244169987931931
],
[
1.3006879958827433,
1.080116718534056,
0.22935268278058085
],
[
-0.8400971506628145,
-0.7220295834863908,
-0.19657685947606096
],
[
-0.11682328845451907,
-0.12144080487582558,
0.17333532895309567
],
[
-1.794517271575299,
-0.2790702850913472,
1.0296670972855713
],
[
0.4036122600656872,
-0.16656149522678304,
-0.11520334294285506
],
[
0.3023686574785788,
1.1582935285135547,
-1.6441153613423536
],
[
-0.022376447907587454,
-0.12038214862368617,
0.007050785770991436
]
] |
[] | null | null | null | null | null | null | 7.198241
| 1.25936
| null |
CO_5581024650473608375273224
|
5581024650473608375273224100630659863751078709626761068347304041082434338913900162785600148420715633426360979788113827002520212440734517231822462606928094
|
13144126767015935684400137215059819828069846991077138903927111451262550395641586018913053562696377407134132855363067877683822019613555357419005838347282803
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.4288105741,
-17.8594409106,
-12.3152953857
],
[
14.7685392237,
-19.5135915431,
-10.621551899
],
[
13.4473478266,
-18.0010743454,
-12.5661945746
],
[
14.4856382342,
-17.1488896532,
-11.635674991
],
[
15.0936700194,
-17.5406797021,
-13.6146480299
],
[
15.593530429,
-18.495641948,
-14.0407911385
],
[
14.0930956987,
-17.2402984198,
-14.7069018905
],
[
14.5640242238,
-17.1429202775,
-15.6991352979
],
[
13.3140895521,
-18.0146305858,
-14.9321134407
],
[
13.276809084,
-15.9966305292,
-14.5458741177
],
[
13.6979847305,
-14.6949112606,
-14.6707132477
],
[
14.772949839,
-14.4951768074,
-14.8677057879
],
[
12.7799357251,
-13.6212182894,
-14.5742941096
],
[
13.134960647,
-12.6116872701,
-14.8803900815
],
[
11.43502558,
-13.8583975244,
-14.5101887322
],
[
10.4680342559,
-12.8207036375,
-14.3954631341
],
[
10.9493504119,
-11.9962253658,
-14.2661751815
],
[
11.7866753471,
-16.1939314666,
-14.410622304
],
[
11.4437303609,
-17.2228116929,
-14.4707889677
],
[
10.9133551918,
-15.1295719644,
-14.4428260731
],
[
9.8530454133,
-15.3030325243,
-14.4624852564
],
[
16.1485957775,
-16.3435867375,
-13.4137393081
],
[
16.5129458656,
-15.7806752387,
-12.3572609341
],
[
16.6758606257,
-16.1288107537,
-14.6381795673
],
[
16.5287257309,
-16.8641983722,
-15.3113294087
],
[
17.9878358543,
-15.4624528412,
-14.9253009278
],
[
18.7901787096,
-15.9171210766,
-14.3410584084
],
[
18.2776606822,
-15.516375849,
-16.4098494182
],
[
18.0289977984,
-16.5529884321,
-16.7923813519
],
[
17.5464684412,
-14.8786633129,
-16.9349963736
],
[
19.7145256764,
-15.1811833383,
-16.8026671126
],
[
20.1515242324,
-14.2672630934,
-17.7724696299
],
[
19.5203587725,
-13.6620963378,
-18.4129431531
],
[
21.5501730853,
-14.0374165895,
-17.9693117088
],
[
21.8999408749,
-13.2533683239,
-18.6897767254
],
[
22.4732196468,
-14.8200185668,
-17.3165351679
],
[
23.8297163089,
-14.6935756454,
-17.406173589
],
[
23.9732123707,
-13.7484829391,
-17.3177630631
],
[
20.6778012925,
-15.9851896025,
-16.1534490293
],
[
20.4098051296,
-16.6568165222,
-15.3403885454
],
[
22.0210541728,
-15.8622219327,
-16.4913626357
],
[
22.7090216424,
-16.5109458805,
-15.967862674
],
[
17.9070072988,
-14.0240592863,
-14.590986499
],
[
17.1116345598,
-13.2092475334,
-15.043971988
],
[
18.9034194469,
-13.6717513949,
-13.8148462424
],
[
19.4882763996,
-14.4144396905,
-13.3572737217
],
[
19.1404103223,
-12.2852637257,
-13.3440630453
],
[
18.2273231939,
-11.7180317081,
-13.5197517863
],
[
19.4911295488,
-12.2818368003,
-11.8522483442
],
[
18.559564276,
-12.4307473099,
-11.2701153141
],
[
20.1586672405,
-13.1304963926,
-11.7392464562
],
[
20.1736456151,
-11.0486375299,
-11.4290742557
],
[
20.0432959499,
-10.0826495876,
-12.2149515124
],
[
20.9974552417,
-11.1258805541,
-10.4586880906
],
[
20.3478846983,
-11.8390115079,
-14.2198005105
],
[
21.4077250175,
-12.4695005679,
-14.2017088865
],
[
20.2135290229,
-10.7956558608,
-15.0308632966
],
[
18.9244945581,
-10.0283903384,
-15.1576122235
],
[
18.1233098245,
-10.6941740272,
-15.5809259768
],
[
18.5657635787,
-9.6339181243,
-14.1947444519
],
[
21.2737048418,
-10.054136031,
-15.8235374093
],
[
21.9873654884,
-10.8347257235,
-16.1371783786
],
[
20.4107508105,
-9.4225615845,
-16.9732098198
],
[
20.0911665829,
-10.2029939527,
-17.7170871917
],
[
20.9603873625,
-8.602198149,
-17.4302196853
],
[
19.1921216518,
-8.9181503849,
-16.1553431576
],
[
18.2831445242,
-8.7690527672,
-16.7676821674
],
[
19.4389205836,
-7.959809052,
-15.6268558939
],
[
22.0755421195,
-8.9352256646,
-15.0406070316
],
[
22.9750863075,
-8.311004665,
-15.6092045688
],
[
21.672631441,
-8.7275268968,
-13.7811581349
],
[
21.0592464554,
-9.350510244,
-13.3966418865
],
[
22.5089011899,
-7.9716009731,
-12.8520338049
],
[
22.9502639352,
-7.1245225446,
-13.3501874866
],
[
21.6666013881,
-7.5033353968,
-11.6594645705
],
[
20.6270859247,
-7.258503552,
-11.9281983176
],
[
21.5600706469,
-8.299131912,
-10.9532638847
],
[
22.1915955018,
-6.2097592853,
-10.8914964724
],
[
23.0456918394,
-6.5409781026,
-10.2579119304
],
[
22.5018858909,
-5.4323835298,
-11.5806187793
],
[
21.0713468072,
-5.6281354222,
-9.7869395802
],
[
20.3234951336,
-6.5002555466,
-9.3280212311
],
[
21.2303861529,
-4.4201489017,
-9.5283500932
],
[
23.686506879,
-8.8961049646,
-12.3632324627
],
[
24.8412909071,
-8.5437615742,
-12.4929107276
],
[
23.2975113144,
-10.1191097523,
-11.8618048916
],
[
22.4302298658,
-10.0405898621,
-11.3714003593
],
[
24.2964140389,
-10.9400100665,
-11.1486021254
],
[
25.2388959481,
-10.3998295713,
-11.3106986935
],
[
23.9497684151,
-11.4743880415,
-9.7856416319
],
[
24.8932339086,
-11.9325732784,
-9.4600048388
],
[
23.0698087602,
-12.5854686895,
-9.8176616126
],
[
22.2032695896,
-12.2078303467,
-10.1077345492
],
[
23.5269647815,
-10.3483949988,
-8.8565749521
],
[
22.4807849411,
-10.0437794952,
-9.0809899615
],
[
23.4893400444,
-10.5932652687,
-7.7710369687
],
[
24.0135931949,
-9.3518164761,
-9.0112358681
],
[
24.6206711485,
-12.2743580762,
-11.9282749172
],
[
25.5951568212,
-12.9575200429,
-11.5648386418
],
[
23.8032171742,
-12.7928317517,
-12.937036208
],
[
22.9357239179,
-12.3256245439,
-13.0621566529
],
[
23.8940765883,
-14.1043092153,
-13.48281977
],
[
24.8940555094,
-14.5115370177,
-13.3554648434
],
[
23.6048959847,
-14.1394345913,
-14.5669878053
],
[
22.8993591282,
-15.1802358383,
-12.9204399613
],
[
22.5503956239,
-16.1160437996,
-13.6232206459
],
[
22.565380343,
-15.035164007,
-11.623301595
],
[
22.9202774109,
-14.177970685,
-11.1372896684
],
[
22.0256669632,
-16.2794601064,
-10.9799955362
],
[
22.717682698,
-17.0676432198,
-11.1802881565
],
[
21.9811247485,
-16.2025871252,
-9.4713133105
],
[
21.5442045777,
-15.2286736308,
-9.2271039778
],
[
23.1918771174,
-16.5158246302,
-8.8264922381
],
[
23.814884722,
-15.7512769584,
-8.8280685335
],
[
21.00323076,
-17.1793501497,
-8.7592043402
],
[
21.0679573437,
-16.8972788939,
-7.7002663471
],
[
19.9496781203,
-17.0757038451,
-9.0475315079
],
[
21.312535297,
-18.2382843904,
-8.9128913846
],
[
20.6988205591,
-16.6268745999,
-11.5975447623
],
[
19.9673100176,
-15.871260647,
-12.2182647772
],
[
20.3283604025,
-17.8905123175,
-11.4315898077
],
[
20.942975957,
-18.5231827304,
-10.9433128415
],
[
19.2206749986,
-18.5492961469,
-12.0510893868
],
[
18.6633380674,
-17.7609219446,
-12.5805676771
],
[
19.8220924625,
-19.5888388103,
-13.0355314037
],
[
20.7024474981,
-19.1624784842,
-13.549017872
],
[
20.28879604,
-20.4496741355,
-12.474824103
],
[
18.8698579528,
-20.0469710163,
-14.1528938344
],
[
17.5515628868,
-20.3901603612,
-14.0674074914
],
[
16.8119372802,
-20.4850414513,
-13.2767797451
],
[
17.1135852611,
-20.496339699,
-15.3753075325
],
[
16.2124149029,
-20.7067076096,
-15.7454648205
],
[
18.0585727799,
-20.092243888,
-16.2634267408
],
[
19.2509223534,
-19.8215888408,
-15.5339860336
],
[
20.3374176092,
-19.2628264216,
-16.2360052985
],
[
21.2604811199,
-18.9449873556,
-15.7258633419
],
[
20.2552694203,
-18.9559346473,
-17.5934105129
],
[
21.1235949538,
-18.4978864735,
-18.0184560337
],
[
17.9806353698,
-19.821882566,
-17.6337919229
],
[
17.1029710291,
-20.0255284186,
-18.2221552716
],
[
19.0687591106,
-19.3073434012,
-18.3241646464
],
[
18.9156209826,
-19.0413268806,
-19.3966370444
],
[
18.3821022563,
-19.1967731041,
-10.9443981463
],
[
18.907134315,
-19.9729500962,
-10.182601668
],
[
15.372340724,
-19.6818668317,
-8.8585610792
],
[
14.5004637494,
-20.117461928,
-9.8705846101
],
[
15.1746080713,
-19.9552771549,
-7.7591676274
],
[
17.067656915,
-18.7733720233,
-10.8348612902
],
[
16.7572958179,
-17.9723897635,
-11.4178088596
],
[
16.4715842268,
-18.7219727165,
-9.428461098
],
[
17.3374302648,
-18.9054007896,
-8.7869396204
],
[
16.0526362819,
-17.2286935454,
-9.2534250225
],
[
15.9184802246,
-16.7173903722,
-10.2228575429
],
[
15.0522227787,
-17.113687363,
-8.7691382588
],
[
17.0795853671,
-16.4335541722,
-8.5015381098
],
[
17.2864813399,
-16.7762174527,
-7.1503357714
],
[
16.7103988989,
-17.579887837,
-6.6704802306
],
[
18.2149398946,
-16.0895586592,
-6.4227149075
],
[
18.4202679103,
-16.3526569631,
-5.4010282008
],
[
19.012123798,
-15.1215741198,
-6.960770931
],
[
19.9620620796,
-14.4850167772,
-6.1632274357
],
[
20.440764513,
-13.8503246165,
-6.727034194
],
[
17.9601079844,
-15.4985049522,
-9.1097906959
],
[
17.7494361689,
-15.1679497379,
-10.1246394218
],
[
18.874712085,
-14.8384478515,
-8.2922302814
],
[
19.4792093864,
-14.0400315627,
-8.7348480591
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_29076",
"chig_aimd_train_dir56_file5696_ix146_1131946"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887037533653410886293926
|
4887037533653410886293926199696394002153937441089747883467586290900085858129152704053450568717603992142286420996093342799475023781630339568442221155223176
| 2025-04-16T16:03:23
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,767.298235
|
[
[
-0.07585158615916195,
-0.10980878090337533,
0.05055363949270175
],
[
0.3064269282154511,
1.1125938315696322,
-0.05372767896185084
],
[
-0.017551814742695095,
-0.3067277038285942,
-0.14501363674477616
],
[
0.7649989743119251,
2.841384035614747,
-6.417474277538454
],
[
0.0649790292495132,
0.30894453109270276,
-0.20973971711322267
],
[
-0.45067157935459445,
0.3488329834852316,
-0.08268775572857921
],
[
0.24682778318379606,
-1.6305369667926295,
-0.4954149403001064
],
[
-0.15578792517607512,
0.10958995782152178,
-0.08350166733253825
],
[
-0.08899991019504802,
0.2141382961648543,
-0.1459129703317429
],
[
2.080660048960269,
-0.1690134125393105,
0.0500191153524707
],
[
-0.0135572023222882,
-0.35928835719346364,
2.0570593281417824
],
[
0.7038191361929461,
0.3477057436557564,
-1.03727741446055
],
[
-0.6336650319436258,
0.8339158475883212,
-0.20584584124387797
],
[
0.16774365851780984,
-0.3748131957912036,
-0.43207569910494614
],
[
-1.6652610110486727,
-1.2345083404167856,
-1.5353433505733383
],
[
0.1235103532342158,
0.12195650690034357,
-0.02740751208913787
],
[
0.2414284781997323,
0.07565586010176588,
0.07126871255340309
],
[
0.3818764634249644,
0.43152447805825056,
0.962011243175762
],
[
0.11780642766816365,
0.34030517184425335,
0.3737343051524165
],
[
0.29019802493685526,
0.05616322046226883,
0.2810177441240619
],
[
-0.11630561632565292,
0.12656416191535483,
0.2781531062774257
],
[
-0.692881222976344,
-0.4779950436357189,
0.25571540281875876
],
[
-0.21136495523946844,
-0.2419012841953215,
-0.35323217751418745
],
[
0.8392965808014232,
0.23583583903910402,
0.019542757570276743
],
[
0.019943382643297695,
-0.2352027362107225,
0.09079758687453018
],
[
-1.5232892208597393,
-0.28088277292824243,
0.28162767101496644
],
[
0.09573178396411107,
0.170114175690184,
-0.005314476209271405
],
[
-0.6594516025843712,
0.3608559724886642,
-0.22094051408792892
],
[
-0.2942514411624608,
-0.12906686111648097,
0.2698152899759467
],
[
-0.04413687629493948,
0.1776739504367612,
-0.2821019056083219
],
[
1.277199843125962,
0.931058169121807,
-0.3440269601872413
],
[
-0.21457577633910666,
0.6001296953169482,
-1.0373293473907776
],
[
0.33639841138362614,
0.2133975995161324,
0.05773692294452304
],
[
-0.9934834043506562,
-0.1260377984697925,
0.10242199438003222
],
[
0.14917857067258677,
1.0381282437519284,
-0.5223638099200808
],
[
-0.9396130424861866,
-2.077110505969677,
1.6250211889129658
],
[
1.3002193450658,
0.271383906650153,
-0.23238995510243288
],
[
0.4769106154798758,
-0.2400020818345824,
0.13445554005430221
],
[
0.7965211690623023,
-1.328575345389619,
1.6367782709733067
],
[
-0.2724481602843976,
-0.016336556963985453,
-0.11461927231095081
],
[
-0.6452223797094093,
0.9984804842322007,
-1.52404909881447
],
[
0.18075737599044917,
-0.2644779235487516,
0.28985970849555287
],
[
0.1345119166038675,
-2.312201708151363,
-0.5797099120539675
],
[
-0.55596836142825,
1.189099756322829,
0.18197740120399028
],
[
1.3197107139335698,
-0.4899792754620369,
-0.12156661399797063
],
[
-1.072197296340672,
0.40908651064913926,
0.046778013422464564
],
[
0.5654643813953613,
-0.009155344298640625,
0.4741879693666533
],
[
-0.541372416146115,
0.6486419583992107,
0.34833663147731553
],
[
0.4050458620058563,
1.4196462107717147,
-0.8002546283687562
],
[
-0.4330926457445875,
-0.45064231350892525,
0.8035540715103985
],
[
-0.29276357427628186,
-0.1421797749757335,
0.11257181143459656
],
[
0.03731335729888495,
1.2359418226268564,
1.4781386932240062
],
[
-0.1839448905379575,
-0.43021787709893433,
-0.9602907407081834
],
[
-0.105639245530188,
-1.2085735439140886,
0.2639005414755322
],
[
1.9580557722944771,
0.8823924229378127,
-1.5812901758828568
],
[
-0.9173183294188005,
-0.24015039477296957,
0.02677494532506102
],
[
0.7139340655294887,
-1.6336982250737628,
0.9468723082912037
],
[
0.21814346116076144,
0.7897612811713272,
0.0680115858381672
],
[
-0.3754701575628513,
-0.508437711000876,
-0.7009977862191975
],
[
-0.039304104204487225,
0.5973614129882242,
0.13812379543756445
],
[
1.1417536671211654,
1.9888264729181582,
1.795367240986879
],
[
-0.0908681732098774,
-0.2993379920812535,
-0.041364596613608556
],
[
-0.7464347082505599,
-0.02129586199945101,
-0.8141215724558825
],
[
-0.1593225563271261,
0.17560013533304233,
-0.5664498281345407
],
[
-0.47316869071122974,
-0.184927031093735,
0.15407903924919045
],
[
-0.1655547093186833,
-1.0092415533721693,
-0.2726685180884229
],
[
0.038477767881669456,
-0.17634049456057752,
-0.28164323592777235
],
[
0.3396845617631956,
1.1452508281936609,
0.4844225172350204
],
[
-0.011806468004836652,
-1.0935827028481135,
-0.027938362692255636
],
[
-0.2018604126662543,
0.11167751467518294,
-0.12207828057394121
],
[
1.3887114907976332,
1.2615627221860695,
-0.7613646678538668
],
[
-1.2266184697886242,
-0.7384762948621415,
0.8240414886733428
],
[
0.3708370517384914,
-1.0418333025347886,
0.7642894755172801
],
[
-0.20633108012174167,
-0.28269359270717437,
-0.38610602439458286
],
[
-0.08729615361442894,
-0.4208302999474074,
1.1269256767447076
],
[
0.3662360743976106,
-0.12505929335518784,
-0.6999627630558203
],
[
-0.005347546206706819,
0.03158703948327335,
-0.29986670931170695
],
[
-0.8126508242526514,
0.8009734878801935,
-0.9015324955331464
],
[
0.3024727219821518,
0.18020214942773077,
-0.4336705149016167
],
[
0.28778952339072966,
0.3432034973867878,
0.5580141270352549
],
[
0.4696357140124491,
-1.9701148490380553,
-0.16677851147260458
],
[
0.2699907680410021,
0.897849608587619,
0.11793244087570391
],
[
-1.0753615941336245,
0.6636674081983542,
0.4960131826218522
],
[
-1.1195490999334008,
-0.5896464843608132,
-0.1168192802173577
],
[
0.7396264847745897,
0.28648307753631375,
0.14038964673473447
],
[
-1.6264271631329041,
3.049887542182021,
0.04287324483529432
],
[
1.3823512102738418,
-0.23041162203113494,
-0.36668777524219925
],
[
0.05280929196238985,
0.06928653995553709,
-0.5937305188379735
],
[
-0.5427322616244652,
0.012131674000352467,
0.17601386268843405
],
[
-0.9889917106571878,
0.29233520447407046,
-0.16964266495656957
],
[
0.721373827179144,
-0.1220510120440062,
-0.0001864932341180009
],
[
-0.1984175900105109,
0.25900708527310695,
0.013469532678794893
],
[
0.1576062689032428,
-0.06196990438536479,
0.3451694383928902
],
[
-0.5098015565529717,
-2.0589461003413856,
0.43998894159256413
],
[
0.6601463500866522,
0.3605769496575089,
0.24744457822853322
],
[
0.023074874389259082,
0.19528283834050383,
0.4077330598465049
],
[
0.15702581194340262,
0.9924973127016279,
-0.31873315509373407
],
[
0.6310110619264515,
0.21028344958648437,
0.2582283008473668
],
[
1.82312089551194,
-0.8735474462658889,
0.7611791515085071
],
[
0.25163053023090903,
-2.472720626670743,
-1.3356846383617016
],
[
-0.7272236357068114,
0.2996932911485736,
-0.23183301966467218
],
[
-0.22812270364203202,
0.9300081606481462,
-0.693589353038272
],
[
-0.9958422478384259,
-0.3491464042294603,
0.1508929913953888
],
[
0.060368810921938444,
-0.27818236668081764,
0.4716228635728189
],
[
1.7819383430708344,
-0.8823446860033102,
0.6423401469805697
],
[
-1.3724680212640985,
1.5529214977742891,
-0.3443752223901356
],
[
0.019500024809664077,
0.4021583312201578,
0.2555799010009118
],
[
1.12665135059878,
-1.0051238039877248,
0.06539385322376166
],
[
-0.23885243614985469,
0.04573767587539676,
-0.7343702273257174
],
[
-0.3056293543276611,
0.8134950194081171,
0.5464996671349844
],
[
-1.6757171793293766,
0.9536826814666699,
0.35818854099882375
],
[
0.36315899453914346,
0.49824703060791886,
-0.25256255013476825
],
[
0.17627440082506296,
-1.1414052062751532,
-0.5474408246222705
],
[
-0.0909397473185373,
-0.05338716384055772,
0.34474687822159505
],
[
-0.18966196192459805,
0.395460466241348,
-0.6569198470652482
],
[
-0.046095426688597715,
0.26216313529495533,
-0.13970829267665452
],
[
-0.03915726884436114,
0.12832011537664587,
0.13925860819577024
],
[
0.3513332744786946,
-0.1791477027770093,
0.5474407674783599
],
[
-0.9754245816212779,
-2.4768261118835064,
0.7628030753248078
],
[
1.1254924911387445,
0.6024037127510641,
0.7563825923305761
],
[
0.7922055221518571,
1.1582938931461275,
-0.8925221634317684
],
[
-0.38399378409265905,
-0.32873201698432825,
-0.005723596677009165
],
[
0.2004177330077074,
2.6591993271874683,
0.9017116879523941
],
[
0.39640867419875314,
-0.5285334910116032,
-0.25446688456291156
],
[
0.972980552889559,
-1.0804797537984232,
-0.5484616053462026
],
[
0.3239231310485282,
0.12406840705994214,
-0.5701380593962834
],
[
-1.0259647922949766,
-0.35857325013215907,
-0.2564232825359352
],
[
0.35127879728387384,
0.1265456744996899,
0.643245390880581
],
[
0.3257202879905373,
-0.44045144535740455,
0.19549782189578932
],
[
-0.11073295576464372,
-0.16853693572774658,
-0.7460176883174593
],
[
-0.6896426925223172,
-0.11033614572794338,
-1.1463333406679277
],
[
-0.30363194063248283,
0.25556686402586754,
0.975960754771502
],
[
-1.7051619561885254,
-0.37634180084339963,
0.7806043939870989
],
[
0.364763386022556,
0.12595872490314428,
-0.722805233160461
],
[
0.18215337451627125,
-0.12225883356249011,
0.31760914525577993
],
[
0.664647801783149,
0.1529778815332196,
-0.03421384981605661
],
[
-0.9934073458055794,
0.07861669291913685,
1.7696561275195792
],
[
0.3880059097611112,
0.15381435953960862,
-0.46485730210785764
],
[
0.7589729938288587,
0.51123720478937,
-0.2629678957097944
],
[
-0.43173290366950423,
0.05121423670552231,
-0.0348185439574287
],
[
0.597211546279695,
-0.8087439032448467,
-0.11989458589345596
],
[
0.09264313654544505,
0.04541243994735632,
0.026982508335377686
],
[
0.7761185806741504,
-1.5369489393577358,
1.1573312468272978
],
[
-1.085623236379056,
0.20238833804537446,
-0.39588310804680127
],
[
0.17046523522356155,
-0.2357377664827336,
1.8957003397130578
],
[
-0.07444545411318439,
0.002838474098973796,
-0.34272676478819525
],
[
-0.6930547064468038,
-2.6482525212899137,
5.576990044909443
],
[
-0.14493719179801792,
1.4565826060188654,
0.0503542398981924
],
[
-0.20252915424691195,
-0.2882707186566302,
0.6934182750543367
],
[
0.3125950092774753,
-0.05712571439733671,
-2.216846755624333
],
[
0.062438223223398565,
0.596322234646201,
0.5415173385458035
],
[
0.7464060573822149,
-1.0906591333027644,
-0.2539242351028136
],
[
0.4158874197045461,
-0.38041203642670685,
0.1732755292111685
],
[
-0.08681557876812979,
0.3230890122693074,
0.46430509056671077
],
[
-0.15836301210630324,
0.6077458466130906,
0.7339980735258937
],
[
0.46624067455056445,
0.498552625357527,
1.082250951078165
],
[
0.14553548854253567,
-0.4631573224676188,
0.004623018563560619
],
[
-1.1675647742686888,
-0.204308139425334,
-1.253802609052165
],
[
0.20345087736229953,
0.13036311902796932,
-0.21125103749301602
],
[
-0.39583670991249115,
0.24151515734877435,
-0.8309580570039077
],
[
0.05317120883879113,
-0.5699461293272378,
1.6177301701415967
],
[
0.8779131920591433,
0.9942711875817547,
-0.6570027574373258
],
[
0.5245785908879603,
0.2715700488573913,
-0.32025199397948595
],
[
-0.06720418864002238,
0.017823759892345414,
-0.14116342426544617
],
[
-0.23800647769657474,
-0.6612496629443962,
0.5855714976695062
],
[
-0.707892536460448,
-0.547209633965469,
-0.14855812385984518
]
] |
[] | null | null | null | null | null | null | 7.059934
| 1.140507
| null |
CO_1164731485332270357761725
|
11647314853322703577617251070715466605312750442214002943650741289891907738057827330665996305007878697061647734439265424440016689398548277654376986217418841
|
12303489864822020926896925869290879020610122968112720258265034815521053029722559894621111194346940625355777182456084576495251245800711700907448005839972784
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.3703465634,
-17.7258207701,
-12.2111858842
],
[
13.7218016338,
-18.5229857578,
-12.3715204194
],
[
14.0196045778,
-17.1480038113,
-11.4432846424
],
[
14.4242072964,
-19.898434033,
-10.287739231
],
[
14.5722422765,
-16.8892626852,
-13.4107468645
],
[
14.6578758264,
-17.6131813588,
-14.2358527096
],
[
13.4548839481,
-15.7294104082,
-13.7144717373
],
[
12.923252959,
-15.5755579504,
-12.7708490379
],
[
14.0066956148,
-14.8157263527,
-13.9418414806
],
[
12.4722935996,
-16.1358125633,
-14.8700940492
],
[
11.1211669344,
-16.382130753,
-14.7079610201
],
[
10.6244313139,
-16.3131102215,
-13.6996246049
],
[
10.3810472444,
-16.9690179819,
-15.7131025037
],
[
9.3133593133,
-17.0891038613,
-15.5160434508
],
[
10.9764443136,
-17.1425343468,
-16.9459400067
],
[
10.2957631542,
-17.6735381187,
-18.0335855273
],
[
9.3588585928,
-17.8046878073,
-17.8117109434
],
[
13.0489026435,
-16.4573787846,
-16.143664064
],
[
14.1218273088,
-16.4156367206,
-16.3184790315
],
[
12.3106659906,
-16.921743269,
-17.2007424357
],
[
12.7308365701,
-17.1805397442,
-18.1745468576
],
[
16.0246373198,
-16.2799864395,
-13.3910818969
],
[
16.7148349087,
-16.2193360817,
-12.380180405
],
[
16.4666986604,
-16.0289704801,
-14.6764497454
],
[
15.7981993711,
-15.4841449527,
-15.2252246637
],
[
17.8425835278,
-15.4703742422,
-14.783024296
],
[
18.4323039857,
-16.0857548759,
-14.1110189836
],
[
18.3607781202,
-15.5873509819,
-16.2184145989
],
[
17.8661635923,
-16.3949580754,
-16.7688190329
],
[
18.1168067307,
-14.6633188752,
-16.7428406336
],
[
19.816224899,
-15.8170705277,
-16.2540927016
],
[
20.6964349945,
-14.8790419007,
-16.7747648541
],
[
20.2253612267,
-14.0226862139,
-17.2573553232
],
[
22.0858885619,
-15.0740073714,
-16.849651611
],
[
22.788210248,
-14.4818256402,
-17.3862565947
],
[
22.5894967892,
-16.1853315716,
-16.2447494003
],
[
23.8618477484,
-16.6082894675,
-16.3121807536
],
[
24.3344918186,
-15.9003336758,
-16.7793335758
],
[
20.3898737187,
-16.9134675291,
-15.6577192508
],
[
19.7858034211,
-17.6334246856,
-15.1115765723
],
[
21.7613936352,
-17.0576178777,
-15.5024265248
],
[
22.2132116792,
-17.8635876327,
-14.9712868807
],
[
17.7681172519,
-14.009272095,
-14.2308306375
],
[
16.6692356294,
-13.497796157,
-14.0963896233
],
[
18.9689616256,
-13.5319268626,
-13.9416140674
],
[
19.7997251207,
-14.1649494331,
-13.9833452342
],
[
19.1676718942,
-12.302240981,
-13.225773382
],
[
18.295811423,
-11.7187298233,
-13.4376136321
],
[
19.4367573703,
-12.5174650832,
-11.7353156265
],
[
18.4875349708,
-12.7634790269,
-11.3037759245
],
[
20.2076501396,
-13.282671036,
-11.5916805145
],
[
19.9821672672,
-11.1708304229,
-11.1667124669
],
[
20.2874489309,
-11.1641760681,
-9.935545209
],
[
20.0662785142,
-10.160237296,
-11.942496263
],
[
20.3931778271,
-11.7126753208,
-13.8363725543
],
[
21.5242219081,
-12.1844053573,
-13.5785427367
],
[
20.2654827301,
-10.8071830921,
-14.8583649615
],
[
19.0466822584,
-10.1347610839,
-15.2415557457
],
[
18.2461977772,
-10.8413509336,
-15.3910443467
],
[
18.7178138272,
-9.5348805812,
-14.3976180749
],
[
21.4231510426,
-10.4067894416,
-15.6392055068
],
[
22.1831195454,
-11.1829027787,
-15.6867992432
],
[
20.8375292925,
-9.9704049276,
-16.9299676247
],
[
20.6301271901,
-10.9022457134,
-17.4656422395
],
[
21.5468426583,
-9.3324820344,
-17.4875236587
],
[
19.5009037795,
-9.3002640938,
-16.4742162388
],
[
18.7142531195,
-9.2419883347,
-17.2260825294
],
[
19.6907614557,
-8.3025262681,
-16.1676708224
],
[
22.2032313995,
-9.1376273129,
-14.9911378118
],
[
23.1456980303,
-8.6589338972,
-15.6132522175
],
[
21.7660363017,
-8.7559619944,
-13.7686523264
],
[
21.1572412623,
-9.3741768221,
-13.2964058552
],
[
22.5983101927,
-7.908846677,
-12.8733858513
],
[
23.2248751691,
-7.2149929598,
-13.4406453835
],
[
21.7418376089,
-7.0471393449,
-11.917219832
],
[
21.2048916604,
-7.6120135924,
-11.114679044
],
[
22.4243401774,
-6.381786599,
-11.3634239025
],
[
20.753117045,
-6.2399891917,
-12.7121896101
],
[
21.2808726412,
-5.8609953729,
-13.5837583812
],
[
19.9483494409,
-6.8939710967,
-13.1242812738
],
[
20.167754616,
-4.9359351952,
-11.9769122702
],
[
20.958304728,
-3.9816398546,
-11.9379341863
],
[
19.0397370269,
-5.1387186271,
-11.5089519375
],
[
23.6583921498,
-8.8948046755,
-12.2122573806
],
[
24.8457923224,
-8.6780701413,
-12.286958941
],
[
23.1759299175,
-10.1243878336,
-11.6415338984
],
[
22.1607963743,
-10.0250097714,
-11.3425372365
],
[
24.0705279091,
-10.775500268,
-10.6977595672
],
[
24.886878626,
-10.1236318986,
-10.3420398984
],
[
23.2282907029,
-11.4095751907,
-9.6099659465
],
[
22.3188015144,
-11.8382362652,
-10.0876039452
],
[
22.7573167241,
-10.3896086006,
-8.7422793093
],
[
21.85081339,
-10.2071633629,
-9.0809318272
],
[
23.8715480319,
-12.4503532659,
-8.7627908098
],
[
24.6958173768,
-12.0977300608,
-8.1749979377
],
[
23.0753673135,
-12.7571699812,
-8.0776736343
],
[
24.139038984,
-13.431266352,
-9.2274281614
],
[
24.7441638094,
-11.8620686301,
-11.4516876592
],
[
25.8331845028,
-12.2746903379,
-11.1213008805
],
[
24.0444758545,
-12.374408386,
-12.4581344574
],
[
23.2612089279,
-11.8760175651,
-12.8240154109
],
[
24.5920760281,
-13.5264361679,
-13.2069124408
],
[
25.7057910003,
-13.5144167732,
-13.0986311785
],
[
24.3596456082,
-13.3278422947,
-14.2794719265
],
[
24.024319467,
-14.9320952547,
-12.8522503883
],
[
24.8151257716,
-15.9097784419,
-12.7704755292
],
[
22.6903765035,
-15.0876744672,
-12.5763145792
],
[
22.0005657294,
-14.2907426672,
-12.6514357705
],
[
22.3183466653,
-16.4149240945,
-12.0616220262
],
[
22.7923190802,
-17.187906566,
-12.7423778186
],
[
22.8852301755,
-16.7048664288,
-10.5981665965
],
[
23.8607672083,
-16.2526333924,
-10.508639017
],
[
23.0085217946,
-18.081119208,
-10.3348155214
],
[
23.6096890505,
-18.4191411554,
-11.0269797287
],
[
21.9502847164,
-16.2400736444,
-9.4749679363
],
[
21.7556643368,
-15.1703452958,
-9.5177617601
],
[
21.0009953659,
-16.7778694136,
-9.5387223536
],
[
22.3921742333,
-16.4581683921,
-8.5196446463
],
[
20.7926542428,
-16.6258463528,
-12.3232475939
],
[
20.0700768042,
-16.0212747919,
-13.1110846961
],
[
20.3142499623,
-17.7972579885,
-11.6933302291
],
[
20.9425291709,
-18.1599658721,
-10.9764401662
],
[
19.0008894232,
-18.4397306669,
-11.9031862501
],
[
18.3866582397,
-17.710211586,
-12.4690653461
],
[
19.1220057555,
-19.8179661472,
-12.4737684886
],
[
19.4374202804,
-20.476441836,
-11.6357993419
],
[
18.1382403991,
-20.1604851135,
-12.7073116962
],
[
19.9718490253,
-19.9813689243,
-13.7425309299
],
[
19.4653454007,
-20.1359966338,
-14.9960689052
],
[
18.4068236781,
-20.1274395452,
-15.1911196777
],
[
20.4983862001,
-20.3065732795,
-15.9185225606
],
[
20.4246595234,
-20.4343811944,
-16.9377858276
],
[
21.7182846606,
-20.1575327382,
-15.3036570755
],
[
21.4123655456,
-19.9800892517,
-13.9150021487
],
[
22.4966471931,
-19.7408476284,
-13.0883375402
],
[
22.2452059804,
-19.6912952503,
-12.02688525
],
[
23.7743761839,
-19.5506958394,
-13.6470269979
],
[
24.5470307406,
-19.3251668123,
-12.916830443
],
[
22.9808216697,
-20.0912386249,
-15.8536165884
],
[
23.2241350361,
-20.2415078441,
-16.902551823
],
[
23.9847592255,
-19.6362224687,
-15.016244653
],
[
24.9694448423,
-19.4536371867,
-15.4273770282
],
[
18.3465536824,
-18.5524566773,
-10.5023359746
],
[
19.0886980307,
-18.5461039394,
-9.5210907268
],
[
15.2491758608,
-19.7953242623,
-8.7024422778
],
[
15.2381345615,
-20.1238210589,
-7.5333914484
],
[
14.2981800916,
-20.2949634827,
-9.5194288729
],
[
16.9910397045,
-18.9888410095,
-10.4674389754
],
[
16.5180898304,
-18.5486657791,
-11.2840861879
],
[
16.2941890611,
-18.7490212646,
-9.117333726
],
[
17.1087079238,
-19.0065941882,
-8.4508327996
],
[
15.7500756042,
-17.2499438803,
-8.94411921
],
[
15.4863589473,
-16.7910639124,
-9.9148190545
],
[
14.8222809787,
-17.3465880177,
-8.3822077222
],
[
16.8435151052,
-16.482930616,
-8.2369841875
],
[
17.608294377,
-15.4951212506,
-8.8738262384
],
[
17.354576904,
-15.1089013879,
-9.8636074368
],
[
18.645656594,
-14.8404593807,
-8.1474613365
],
[
19.1738672819,
-14.0145766011,
-8.6064539016
],
[
18.8678671206,
-15.1434228035,
-6.8207709636
],
[
19.7683468276,
-14.4851182679,
-6.0745841673
],
[
20.2697939548,
-13.9403933551,
-6.6607391666
],
[
17.0837082194,
-16.7573626608,
-6.861177162
],
[
16.5046332996,
-17.5178521538,
-6.3385704235
],
[
18.0903405935,
-16.0775287996,
-6.1770633433
],
[
18.40041074,
-16.1697299927,
-5.1298757041
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_177530",
"chig_aimd_train_dir56_file5674_ix192_1127592"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887943703045563636991854
|
4887943703045563636991854685725795997702278724863049839939522279425622913304285776682125162132707622252948515798856760377523539634787523648868375438894527
| 2025-04-16T15:09:27
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.249869
|
[
[
1.5492041176758369,
0.09718315766049275,
3.256784866756682
],
[
-0.43543942370379396,
1.0602096113894677,
-0.5591336796481783
],
[
-1.7653438330518922,
-0.9359836857792462,
-2.0253713099261113
],
[
-1.6020395244053944,
-0.521956256828178,
-0.8461807186021242
],
[
-0.29373380440839647,
-0.0775779662861217,
0.3197827826079906
],
[
0.7033403491347088,
-0.6543757647882562,
-0.3454074944823858
],
[
0.0025371760272189896,
-0.3377834273940488,
-0.07779866423247232
],
[
-0.48611952539190534,
-0.2852341157348744,
-0.08636676233045969
],
[
0.6002242276719968,
-0.1805584362683636,
-0.33584140519626177
],
[
-0.33106166537603243,
1.1241380226302728,
0.11474951144674066
],
[
0.7731749264047766,
-0.5688863955042118,
-0.6195686632186508
],
[
-0.024411184739836722,
-0.21737212721251473,
-0.17236217087584482
],
[
-1.2506222919162604,
0.10023747247341182,
1.0774163258923244
],
[
0.0007895492500514253,
0.6118267708288283,
0.0671785228607242
],
[
0.8792054090798072,
-1.537524359490023,
0.00928121600697354
],
[
-0.13025199861200024,
-0.5199174029132232,
0.21548207876203423
],
[
0.014344797794823077,
-0.06891429907927817,
0.11027467520691434
],
[
0.9430170208883802,
0.6169218280268922,
-0.5331925945941707
],
[
-0.49831900200281476,
0.7084204536761523,
0.1504792422708883
],
[
-0.43684244276721035,
0.488493920186788,
-1.3139714652673193
],
[
0.03541016574895469,
0.2939987399050069,
0.5935155951477372
],
[
0.9380460557740032,
0.7057818553709433,
-0.4612729829659262
],
[
0.10146738902577279,
-0.5042430894509129,
0.4002239227681804
],
[
-0.6826690836843681,
-0.11760776005993837,
0.28408465508757164
],
[
0.011454483284334257,
-0.13125352728032008,
0.17136577427492916
],
[
-0.08081856208434778,
0.06687708328976207,
0.06815602931746174
],
[
-0.34275447686372246,
-0.3333777951511596,
0.11148399818233205
],
[
-0.769047048942454,
1.4022355768631298,
0.40858955726959206
],
[
0.7036941570180748,
0.231653707515326,
0.34722403953693726
],
[
-0.4428292279698472,
-0.8253471073016235,
-0.9543679077049811
],
[
1.1065144569049088,
-1.0961083385265196,
0.9612967320438112
],
[
-2.1902158020695586,
-0.0608289690653035,
1.5066733281336595
],
[
0.827985400839309,
-0.4626269807174197,
0.2791437721604446
],
[
1.084533199956553,
1.588606675396099,
-2.0140610170551816
],
[
0.5502659787477854,
-0.6563292593063912,
0.4355240347874981
],
[
0.688557409928953,
-0.5097521352336744,
-0.40879984413964976
],
[
-0.513777001273063,
0.05332593822200289,
0.9886511383919839
],
[
-0.006327449986553103,
-0.21959656005901707,
0.43771493232186404
],
[
-0.9287168470454984,
0.4796832842840268,
-0.4699490340745494
],
[
0.5273164400025546,
-0.2973171929209259,
0.2912877892454977
],
[
0.07492120982301863,
0.809098236307963,
-0.5677882609732282
],
[
-0.04704478568763165,
0.054009814775567294,
-0.06374702014156695
],
[
0.8026540494753653,
-0.7547195575891424,
-0.42331638931850424
],
[
0.8288723804570208,
0.5583394636454236,
-0.2004393823864284
],
[
-0.4592055870281705,
0.1689847426229952,
0.10364677614385039
],
[
-0.844538242062832,
1.035487669900094,
-0.4571820694503791
],
[
1.1855680721648845,
-0.8787227824950017,
-0.20712354643237493
],
[
-0.02418485675771765,
0.12388415876517116,
-0.02400826030469671
],
[
-0.6016225173965222,
-1.671391714550854,
0.7313629746049275
],
[
0.4970021668412147,
0.477141836069202,
0.22777986466837244
],
[
-0.06306502117363826,
0.7074350776865765,
-0.5436305094771295
],
[
0.4293743812760896,
1.1440760800053256,
0.4917808216006117
],
[
-0.529499805425269,
-1.0716099685058607,
-1.3694472417633161
],
[
1.3826697658066134,
0.2553765829668149,
1.4019526247078327
],
[
-0.5248387643920165,
1.3049342183840245,
0.20676467995234696
],
[
-0.23281692896054124,
-0.3352400335651232,
0.09215107849424363
],
[
0.3616573750184678,
-0.6321628627529524,
0.396123147846338
],
[
-0.6166408486970817,
0.276470571856767,
-0.6492508430940305
],
[
-0.08392549827556078,
-0.26478829933888415,
0.6407291186401058
],
[
-0.3071217845632763,
-0.027632234599481505,
0.08143841024659684
],
[
-0.9866877008333959,
-0.7986949696828292,
0.8789367565078657
],
[
0.40114346897268605,
0.1969614924175154,
-0.15279581559160774
],
[
0.9849386672275708,
-1.1022447809100133,
0.25580542352600455
],
[
-0.428042800264403,
-0.36947197078947025,
0.24187470411345288
],
[
0.18845998058112967,
0.5797052507435415,
0.06192829817613354
],
[
-0.06647759293153833,
0.6226518656389733,
-0.3460054429211624
],
[
0.24336284855576928,
-0.44014469140275186,
0.04709683018454185
],
[
0.055054391856577685,
0.7900374359223955,
-0.2888033815380571
],
[
-1.6293285200238417,
-0.3976523678758582,
-1.860450342903381
],
[
1.209352867125272,
1.8434508730376244,
0.7016506200235852
],
[
1.9476791510585385,
-1.1672049853226747,
1.6369025508155572
],
[
-0.6852859972360543,
0.16458980989709085,
-0.44467705795491086
],
[
-1.0343537660021813,
1.1165810778678422,
0.30119740595334776
],
[
-0.09726644627083612,
-0.06293521742002481,
0.22664416209784366
],
[
0.05437390584171193,
0.9167628878861326,
0.22486590890570565
],
[
-0.6196640418478048,
-0.4015679965271908,
-0.15902006367552485
],
[
0.029425707119822925,
-0.45596674908548157,
0.10743132754870356
],
[
0.42923331745093934,
0.7968255012035989,
0.08230680720879248
],
[
-0.28692029648126033,
-0.2784947016907439,
-0.0654036085056514
],
[
0.20014586132879936,
-0.27365210084765973,
-0.14759854154308188
],
[
2.389029864695583,
-0.07708845249951354,
-1.854077732900582
],
[
0.06935440787342047,
-0.17657923909813952,
1.4490830827232235
],
[
-2.318751496930844,
-0.07565432265845551,
-0.4623180879478255
],
[
0.2840699527757027,
-0.4093979231930793,
0.5716945561191544
],
[
-0.46168300413054136,
-0.022069449050460543,
-0.20586045920045026
],
[
0.9186979711804834,
-0.1259719197042275,
-1.43651844291756
],
[
0.1537545815667903,
-0.4667697890672538,
0.5200515251137987
],
[
0.1344400050740209,
0.9249486306356758,
-0.4304068765017052
],
[
0.5029487825958024,
-0.12187364278762218,
-0.3554574566347951
],
[
-0.5496558532137629,
0.165706064490028,
1.6993076468976098
],
[
-0.09602505195585008,
-0.6471931262462838,
-0.5426344775087865
],
[
-0.6185266576136197,
0.527746192143176,
0.41462653931602805
],
[
0.3617497549528819,
-0.2722805218196559,
-0.4832676714544234
],
[
0.34100889094050674,
-0.13173844234269008,
0.41719345738817165
],
[
0.683484946344705,
0.3614317953494644,
-0.23899118428605434
],
[
0.08775511445680892,
-0.22777093117034064,
0.0625968519982276
],
[
-0.24621381812320547,
0.08717930248056309,
-0.4702285575952075
],
[
-1.1827688341634193,
0.6040408259261709,
-0.11899338288426936
],
[
-0.2626169123682977,
-1.3914267517406889,
0.3369707729561241
],
[
0.3361794957830601,
-0.41142059721790397,
0.8957933529913015
],
[
0.3300084650067909,
0.8568599875945646,
-0.5339887507687489
],
[
-0.6329049961628563,
-0.7285876445272232,
-0.7526230645163108
],
[
-0.15742750098161715,
-0.20133594585429787,
0.00318715263607423
],
[
0.6071687856342263,
-0.09416950482170988,
-0.5857481948046555
],
[
-0.15769374534589534,
0.04360140791961337,
1.2599763038231262
],
[
1.3542671877533363,
1.377906589557057,
-1.4894342456871263
],
[
-2.774752820803408,
-0.02125402721457715,
-1.0306105242024517
],
[
0.3113886496219956,
-0.06060749287331258,
0.0441576766784165
],
[
-0.4772942279943543,
-0.4909495763437552,
0.4752205081304865
],
[
-0.10257985035149818,
-0.23223018344939078,
0.42654121883966784
],
[
-0.4191086899764177,
-0.21812347439772653,
-1.9772299979004102
],
[
1.0212417582820834,
-0.3507571713406183,
0.15204226972640517
],
[
-0.5131405704921708,
-0.7168169594950087,
1.7367683402461236
],
[
0.8152396093946043,
0.21031941215425415,
-0.5992368217130236
],
[
-0.7577903652231309,
0.7519189263647127,
-0.10240094637294236
],
[
0.5374757075714852,
-0.20968598278924033,
0.50050069120415
],
[
0.28325772827767715,
-0.10477015467764875,
0.3709381338741562
],
[
0.1028539234315356,
-0.11666410456741515,
-0.5419298386676856
],
[
2.631403288207536,
1.0180218104835728,
2.3824461378754527
],
[
-1.899505060197232,
0.23601497431444102,
0.21535044368214135
],
[
0.058728772522834025,
-1.0711530838922345,
-1.8490399747180695
],
[
0.31435521043612474,
-0.07133727708276869,
0.3226573471682485
],
[
1.0344525651025587,
-0.0370814700306011,
-0.8234458776926257
],
[
-0.50490815205218,
0.3140937906505886,
0.1569509697472812
],
[
-1.0877849850767125,
-1.1896202883683664,
-0.21334605298758647
],
[
0.5748572729305789,
0.4811814996603109,
0.435261102048899
],
[
-0.206766938497387,
0.2450458455699904,
0.6236568038939619
],
[
0.15131960878434025,
0.9250242293083286,
-0.34163368885387363
],
[
-0.5222453614778554,
-1.4723764890325055,
1.6865649874834363
],
[
-0.02451542883855747,
0.002447729480218292,
0.22446403755120478
],
[
0.8241822831057716,
0.5413011903431962,
-1.465449762691538
],
[
0.07686042652690656,
0.4219259337520153,
0.9658797553121933
],
[
-0.08121575852272966,
0.0899421942337156,
-0.5860382191991803
],
[
0.1699729349910245,
-0.4662934564760359,
0.49113992271013424
],
[
-1.1889473780033697,
-0.6632379526618405,
0.2371277757824917
],
[
0.015774361565306223,
0.20028126518565662,
-0.12657992275014016
],
[
-0.39238819463479147,
-0.1867857238640996,
-1.5056702239260886
],
[
0.30339646146124377,
0.056906104906427064,
0.2300429621732768
],
[
1.6256467106492007,
0.48267814493962125,
-0.4989396175261497
],
[
0.043349884915174344,
-0.09726057405373208,
0.1673510798516363
],
[
-0.278588368723717,
-0.2588601519519912,
0.6296524627295814
],
[
-0.23858166381094206,
0.19614534947990236,
0.007892126452063039
],
[
-0.3327362921679124,
0.44252846324125844,
1.8921204152099693
],
[
-0.08797993220700365,
-0.07397195150611298,
-0.36198837431806824
],
[
-0.5990248150833691,
-0.06303499613029896,
-0.36778993161603724
],
[
-0.046216743210910155,
0.8275866043714291,
0.6245182646738601
],
[
0.022542521717632772,
-0.45428993721930383,
-0.926168051756447
],
[
1.196814829170586,
0.25264790408931087,
-1.8334196105496912
],
[
0.2278785304329582,
-0.05312704203813499,
-0.008260089698438942
],
[
-0.33412669331162925,
0.34346756484018404,
1.189412107659587
],
[
-0.09852191703581258,
-0.015158829128880624,
0.2636190560139417
],
[
0.14177087219908394,
-0.7520626079251985,
0.4084215704991092
],
[
-0.12132638099759312,
0.18913296441686853,
-0.07828515755523177
],
[
0.521425188533972,
-0.13019374719793786,
-0.41271056657808214
],
[
-0.06897113005899004,
0.3394892955782234,
1.3741189605444444
],
[
-0.6845614940831555,
0.5456957448308348,
-1.9027132390712875
],
[
-0.08499334381276061,
-0.7249525707080792,
-0.19896034559501435
],
[
-0.5006314609619673,
-0.8020455620667816,
1.1854514468855226
],
[
-0.20568320151074895,
-0.0771427800317112,
0.24571420619124368
],
[
0.5728394996763772,
-0.19054521630356297,
-0.41214486635288294
],
[
-0.5862681717379179,
-2.051454280589127,
0.17964575549655193
],
[
0.28313406069161223,
1.0166469660892459,
0.6236419437560541
],
[
0.056073836501455976,
-0.20295201646459202,
-0.4275041971374069
],
[
-0.002736434122521021,
0.2457709854693221,
0.124451948824817
],
[
0.2888416353045302,
1.2362926018829579,
0.12070358584223762
],
[
-0.06155078917554028,
-0.36522687483957045,
0.3036890791008568
]
] |
[] | null | null | null | null | null | null | 3.69279
| 1.087473
| null |
CO_1163675097859968298946799
|
11636750978599682989467991343238946905577947858074167417591931965255928097460066309472873052331427222745046754022263786276361387321333219045822100086871455
|
8170754051095429124829909245255256951660229631548686553898835221174582559624439830524342661830229822255442681496226851519608127068129555883048334947673279
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
12.6315536187,
-13.3557463111,
-19.817062347
],
[
12.7448112615,
-14.1380623973,
-19.1270296884
],
[
12.0525141647,
-13.6806829632,
-20.5148503221
],
[
12.334871061,
-14.1486551268,
-15.9987650523
],
[
13.9589562841,
-13.1369148669,
-20.3799253672
],
[
14.5397155891,
-14.0357568553,
-20.3165126678
],
[
13.7304820903,
-12.6627740888,
-21.8030375229
],
[
13.3845130032,
-13.5278493671,
-22.3632472112
],
[
12.887706045,
-11.9369472493,
-21.7306432609
],
[
14.9057320456,
-12.1394095501,
-22.5614300317
],
[
15.0123863906,
-10.7308046638,
-22.6231851656
],
[
14.4217473143,
-10.0967665072,
-21.9571519268
],
[
15.8727804399,
-10.1475025685,
-23.5584736116
],
[
15.9299259978,
-9.0948697053,
-23.7119364107
],
[
16.605135367,
-10.9038877109,
-24.4223937357
],
[
17.2875338136,
-10.1376634177,
-25.3584331966
],
[
17.7130025818,
-10.7137595721,
-26.0106468963
],
[
15.755335474,
-12.9463986998,
-23.3253371105
],
[
15.8177581801,
-14.0510948657,
-23.2773279018
],
[
16.6547871432,
-12.3184975832,
-24.2164262785
],
[
17.1930984315,
-12.9437998186,
-24.9517839836
],
[
14.7572543035,
-12.1221387012,
-19.5926319999
],
[
15.9809776588,
-12.1449092892,
-19.5234175477
],
[
14.0309578141,
-11.0685784879,
-19.1476579133
],
[
13.0243931931,
-11.2246887818,
-19.1830026247
],
[
14.4823950023,
-10.1630106911,
-18.1050318918
],
[
15.5656527889,
-10.0178656483,
-18.2227787081
],
[
13.7581741758,
-8.8386508049,
-18.3741570263
],
[
12.6555678693,
-9.0309657697,
-18.4171849458
],
[
13.9804620603,
-8.1079380768,
-17.5261948803
],
[
14.2077780691,
-8.2193304419,
-19.7311654515
],
[
13.437863347,
-7.7842332641,
-20.8005859945
],
[
12.3327647644,
-7.649323,
-20.7261156253
],
[
13.9714685118,
-7.3768623494,
-21.9873695429
],
[
13.3161539891,
-6.8785579232,
-22.7395145701
],
[
15.3639456914,
-7.3943492293,
-22.1589122066
],
[
16.0779483037,
-7.0415758341,
-23.320231875
],
[
15.4923307173,
-6.666786074,
-24.0048660357
],
[
15.6049947415,
-8.2551661251,
-19.9211717219
],
[
16.2284587843,
-8.4976003733,
-19.0890383784
],
[
16.1706408034,
-7.9216980404,
-21.1291012414
],
[
17.2450667733,
-7.9800745158,
-21.280569523
],
[
14.2172329275,
-10.8998024078,
-16.7361482808
],
[
13.1127260643,
-11.0754001416,
-16.2324126409
],
[
15.4016907477,
-11.5176389108,
-16.274919917
],
[
16.2538679132,
-11.6433844264,
-16.8408810998
],
[
15.4164818194,
-12.6578797364,
-15.3677365265
],
[
14.5065270247,
-12.7245240194,
-14.7917441981
],
[
15.5206365823,
-13.947484448,
-16.1731113573
],
[
16.1083109202,
-13.9939944288,
-17.0908018317
],
[
15.8559754104,
-14.7793936714,
-15.4907602772
],
[
14.134422697,
-14.3455219332,
-16.6193140445
],
[
13.8875707436,
-14.8709319787,
-17.6666117732
],
[
13.2121014843,
-13.9347882673,
-15.7439915115
],
[
16.6243916737,
-12.583298596,
-14.401967987
],
[
17.6877200628,
-13.1693112191,
-14.5735835713
],
[
16.3998771371,
-11.701109468,
-13.3805140985
],
[
15.1352375571,
-11.0033588034,
-13.1316832506
],
[
15.2566493205,
-9.9496693859,
-13.469659392
],
[
14.3446373413,
-11.388026453,
-13.7617877621
],
[
17.1359267956,
-11.8395864697,
-12.1203345606
],
[
18.1687821213,
-11.5314386074,
-12.1993220357
],
[
16.2929384893,
-10.9479213581,
-11.1271467479
],
[
16.6513050761,
-9.9030435889,
-11.2100213922
],
[
16.4163539088,
-11.3781602668,
-10.1245936001
],
[
14.8806404027,
-11.1935075229,
-11.634761011
],
[
14.1378855881,
-10.4593357398,
-11.2731379435
],
[
14.5832286732,
-12.2441520803,
-11.3952210759
],
[
17.1263720062,
-13.3773968399,
-11.6110819359
],
[
16.3846956821,
-14.2644170257,
-12.1021124881
],
[
18.0401819312,
-13.5674536581,
-10.6739527032
],
[
18.6696854629,
-12.8176736619,
-10.3860457587
],
[
18.680215371,
-14.8903703954,
-10.2332235272
],
[
19.5436246544,
-14.5476500714,
-9.6488074821
],
[
17.7311925567,
-15.7197967638,
-9.2712724926
],
[
16.7648373297,
-15.6518511499,
-9.7469135017
],
[
18.1021603886,
-16.7354432628,
-9.2839615049
],
[
17.6054045389,
-15.1116699194,
-7.8294664209
],
[
18.600046056,
-15.0975970763,
-7.3431156223
],
[
17.3478302171,
-14.0364833785,
-7.9736912268
],
[
16.391160066,
-15.4937121786,
-6.7154473762
],
[
16.8230327989,
-15.6713431743,
-5.5872241761
],
[
15.2982738115,
-15.4479607816,
-7.2513546157
],
[
19.4249051593,
-15.5084209316,
-11.4233776335
],
[
20.2109029869,
-16.4286870921,
-11.1669932403
],
[
19.3923376545,
-14.9264105806,
-12.6579807017
],
[
18.8197090281,
-14.1364098302,
-12.9774234743
],
[
20.396598253,
-15.4361343984,
-13.6639407612
],
[
20.3206912904,
-16.517597071,
-13.544317158
],
[
20.0389367253,
-14.9998918606,
-15.1533283419
],
[
19.7024916099,
-13.9445722667,
-15.0171451394
],
[
19.0256578772,
-15.8643706466,
-15.6545039039
],
[
18.2559898169,
-15.6774338493,
-15.0694812854
],
[
21.1754823825,
-15.0087464307,
-16.1299458826
],
[
21.743434095,
-14.1295318892,
-15.8881624258
],
[
21.8100063543,
-15.8903275154,
-16.0483517256
],
[
20.7865247362,
-14.9565788584,
-17.1336859158
],
[
21.843809416,
-14.8917318619,
-13.3257877478
],
[
22.2474313822,
-13.7599898265,
-13.6471543961
],
[
22.5609584196,
-15.8203301245,
-12.6613973586
],
[
22.0605989435,
-16.5891844908,
-12.1565256735
],
[
23.9101458705,
-15.5363438897,
-12.1978032457
],
[
23.9996719033,
-14.7469001691,
-11.4414012312
],
[
24.4515388005,
-15.1537902844,
-13.0477703177
],
[
24.4703906691,
-16.8303126922,
-11.6168522983
],
[
23.7911892438,
-17.6455067605,
-10.9554589086
],
[
25.8449990677,
-16.8124962787,
-11.7114076845
],
[
26.2371211876,
-16.1528996384,
-12.3652740562
],
[
26.6390645092,
-17.7063024448,
-10.9694612343
],
[
25.9214636156,
-18.2751484624,
-10.3842805478
],
[
27.4241083987,
-18.6630138668,
-11.8202416334
],
[
28.1761679171,
-19.0726464137,
-11.1762337781
],
[
27.9831878898,
-17.9295815356,
-12.9758090346
],
[
28.2799291425,
-17.1550200837,
-12.4656253325
],
[
26.5097220352,
-19.7752003142,
-12.3488503067
],
[
25.6144401876,
-19.3208947562,
-12.844416979
],
[
26.9750202773,
-20.3873239338,
-13.1276546223
],
[
26.1629137435,
-20.3572964639,
-11.4764954257
],
[
27.4162888194,
-16.7955476914,
-10.0830774394
],
[
28.6616822657,
-16.7015843442,
-10.1972822653
],
[
26.627680435,
-16.1522401284,
-9.1182861515
],
[
25.624738723,
-16.2065823092,
-9.3378202742
],
[
26.9618062356,
-15.0680189625,
-8.2153879533
],
[
28.0538075381,
-15.1856006781,
-8.0399273607
],
[
26.6166043652,
-13.6807978477,
-8.8807352149
],
[
25.5286422499,
-13.7977929385,
-9.1365674314
],
[
26.768377349,
-12.8859269075,
-8.1699247934
],
[
27.3320518442,
-13.3780034185,
-10.1425257415
],
[
26.7880769133,
-13.2897015128,
-11.4189582634
],
[
25.7771205945,
-13.476865812,
-11.7643743712
],
[
27.7589648521,
-13.0250908632,
-12.3169286738
],
[
27.6855383151,
-13.1920029127,
-13.3314702386
],
[
28.9280639316,
-12.7707537733,
-11.6332906134
],
[
28.7114985452,
-12.9146296868,
-10.2641423509
],
[
29.8157783047,
-12.6304969032,
-9.3908852893
],
[
29.6843879948,
-12.8047716644,
-8.3200483476
],
[
31.0390954418,
-12.2429703205,
-9.8892796504
],
[
31.86463752,
-12.0577496825,
-9.2270525575
],
[
30.1425248148,
-12.4006833285,
-12.1633647563
],
[
30.25789558,
-12.2946199655,
-13.2453797088
],
[
31.2139517138,
-12.1478085416,
-11.3109522706
],
[
32.2079792757,
-11.9518281818,
-11.7155249542
],
[
26.1756181204,
-15.1987931861,
-6.9177952635
],
[
26.2364467354,
-14.2404431673,
-6.1287986227
],
[
24.6506643634,
-18.1463141361,
-5.3564185591
],
[
24.7579579763,
-18.6373213729,
-4.2299604726
],
[
24.6518694781,
-18.7313511765,
-6.4602977265
],
[
25.4772412732,
-16.3229777796,
-6.6512606471
],
[
25.4527425777,
-17.1160545861,
-7.294614448
],
[
24.5045427162,
-16.5327626444,
-5.6289202005
],
[
24.807240831,
-15.9309581945,
-4.7731531091
],
[
23.0998377672,
-16.0332129392,
-6.1979941253
],
[
22.6531978997,
-16.9509908681,
-6.6056380071
],
[
22.4263008525,
-15.6874546528,
-5.3805380893
],
[
23.1372145644,
-14.9935814179,
-7.3280737429
],
[
22.9046893343,
-15.373785652,
-8.6230550799
],
[
22.7516684834,
-16.4092322935,
-8.8416829072
],
[
22.7283421085,
-14.4515723043,
-9.7010970069
],
[
22.3917066313,
-14.7892268824,
-10.6706535943
],
[
22.8360726479,
-13.0938675944,
-9.4641277803
],
[
22.7696193174,
-12.2616496378,
-10.5929254844
],
[
22.9774685738,
-11.3615997362,
-10.3897194829
],
[
23.2638636093,
-13.6103708019,
-7.1018979651
],
[
23.5163584889,
-13.2766678686,
-6.1054521073
],
[
23.1270259833,
-12.703284144,
-8.1557233475
],
[
23.2845772681,
-11.6236953216,
-8.008269771
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_37607",
"chig_aimd_train_dir10_file1039_ix156_205756"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
PO_4887182826084673547470367
|
48871828260846735474703675898768491870071435671057718540420183192193473341221762717289530683174295335011522502484788485966118886233512365830399692549102
| 2025-04-16T16:48:31
|
DS_e08dhew7z0r6_0
| 1
|
ORCA 4.2.1
|
DFT-M06-2X
| -122,765.243278
|
[
[
-0.28975905902092597,
-0.44027483529869055,
-0.32720687866271175
],
[
1.931075868088742,
0.1354376670043867,
-1.7609632026304824
],
[
0.2999362997103257,
0.08958836730237936,
0.3828157161152289
],
[
-1.186954595686093,
0.27893195328935366,
1.2295640125281881
],
[
2.9035088244882234,
0.09913825220812589,
-0.10485968557994611
],
[
-0.3783404907525824,
0.5391505085162357,
-0.13471153116832643
],
[
-0.38226598353134883,
-0.2035604167967406,
-0.8408427589667138
],
[
-0.7668665842534899,
0.341297132989247,
-0.2944476543036667
],
[
0.7592997209408532,
0.12634643817349667,
-0.0961714737029086
],
[
-1.3473425675736468,
1.855969541927738,
1.138623710097376
],
[
1.3215095443758194,
-0.39585592115102436,
-0.6741778713575926
],
[
0.34700910768328525,
-0.5250653454400256,
-0.26673631076273513
],
[
-0.430861156985689,
-0.1840697146079285,
1.096478919508231
],
[
0.08308462290919019,
-0.10932333249783922,
-0.28669774816066
],
[
-0.3423026671735897,
1.5308810261288057,
-2.34724264804563
],
[
-0.757238529199111,
-0.1330796235313661,
1.5598623740359896
],
[
-0.12351612204805298,
-0.07229951250966934,
0.5306665126490339
],
[
0.270112389330838,
-0.9868539324694799,
1.28349500136072
],
[
-0.09177117489168021,
0.14501439866358484,
-0.9492977462039909
],
[
0.3069787397492234,
-0.9814352965167846,
0.011018450755818398
],
[
0.4313355140302816,
0.46360597835811135,
-0.3097866173657514
],
[
-0.21331059383045808,
-0.5470572311557622,
-0.18124973336689687
],
[
-0.45654835708695063,
-0.24693024493673224,
-0.38232776970445576
],
[
-0.7191245748274488,
-0.9338934077869826,
-0.6599476280556549
],
[
0.30787515355446976,
0.24982522892106282,
0.8969546614760793
],
[
0.9227580786859123,
2.6491521025004934,
2.3668482639176234
],
[
-0.5082753324970528,
-0.14031033915016647,
-0.44366752097568407
],
[
-0.7334152518966081,
-2.0165425104231787,
0.7100903620136957
],
[
0.037656460222989,
-0.09017460123947252,
-0.2465015050596709
],
[
-0.24623986486190802,
0.5542077303297014,
-0.37157821642305294
],
[
-0.8923177297308443,
0.6891733450938917,
-1.2243684936140606
],
[
0.31460295650018355,
-1.2918612372337628,
2.125723026682608
],
[
0.33136604105554657,
0.7373054759979483,
-1.2709095502870251
],
[
1.050090336394577,
0.6598186515281766,
-0.5428695240189878
],
[
-0.3054441100961616,
0.17421876564834698,
-0.4496922334081616
],
[
2.006483840627242,
0.7695315966511127,
0.29765516377762574
],
[
-2.14829370402136,
-0.6638473924689352,
0.2523782855131656
],
[
-0.3559338218796763,
-0.1370482300301495,
0.299114295440163
],
[
-0.5880293144105236,
0.5025408567079112,
0.025922581311510946
],
[
0.2511145669770852,
-0.2547855979217219,
0.48923984958504235
],
[
1.2153055238075572,
0.11499943170054286,
-0.7461796967464326
],
[
-0.09516278299778715,
0.03384451511582508,
-0.05566439493936314
],
[
-0.9418547110245967,
-1.824835384263207,
-1.3550106109829378
],
[
1.1232367896885618,
1.3577579459867002,
0.0789061023363376
],
[
-0.780043757800839,
-0.6223569595217956,
-1.032584386443026
],
[
0.37441995044607246,
0.06983804127950875,
0.7040044511740493
],
[
0.7102483431575374,
-0.8347344123392904,
-0.5521086685020291
],
[
0.02016877999601473,
-0.24083012431130388,
0.8559261907871981
],
[
-1.8651877744606198,
0.6856373016719061,
0.14821908359567457
],
[
0.8514612730975777,
-0.21815976894440584,
-0.026743037253808846
],
[
-0.26000303288615323,
1.1202615838170926,
0.6409484478537396
],
[
-0.8082422450166559,
-1.5192226696980997,
-3.438676737132121
],
[
-1.5710974165400076,
0.2435228923226716,
2.6692194928721813
],
[
1.152866954999556,
0.5805829458363416,
1.569769098173505
],
[
1.0211264337069736,
-0.41723831807917144,
2.949679150516854
],
[
-0.01717923916638806,
0.3537555395438713,
-2.0697148947938464
],
[
0.42764086360257575,
-0.14509887369035887,
0.03816288044373408
],
[
0.10760501782569712,
0.540811369067926,
0.9188054452707253
],
[
0.13171966376519467,
-0.2261555762194989,
-0.6738861217611937
],
[
0.07072765768052618,
0.2285342812979278,
-0.7831649745274375
],
[
0.3441863889768195,
1.1534134984089939,
0.077576300949297
],
[
-0.04624053684684986,
-0.15667090472004122,
-0.17357085982596818
],
[
-0.030909824277007718,
-0.36612019471022583,
0.7283304098528577
],
[
-0.10662213712021974,
-0.8165035429006343,
-0.5766206333311457
],
[
-0.15170861459552878,
0.5541752290502339,
0.15094911487906407
],
[
-0.38056459434131384,
-1.2356412973584647,
0.24824545829972514
],
[
0.026811441235996904,
0.26611814698528097,
-0.1082299354691625
],
[
-0.03370365537606994,
0.6174979583763545,
-0.03955325165492633
],
[
2.7265595948954497,
-2.061962068869119,
1.9767742099056407
],
[
-2.4129887717094474,
0.936334182036933,
-1.798958860943681
],
[
0.7332620409087365,
0.1627898556245984,
1.1815321746296015
],
[
-1.3625377157394543,
0.6149787962866836,
-1.219351674593094
],
[
-1.7229114888620736,
0.894512564752768,
1.0724668468883523
],
[
0.6226104199769196,
-0.33465254790427296,
-0.8185045838735696
],
[
0.8202257122030266,
-0.1915987513728526,
0.03287970549180651
],
[
-0.34595492226186964,
0.46642882223695276,
0.05882466544718389
],
[
-0.14597292789970898,
0.13689123665962052,
-0.3803632219213177
],
[
-0.2856589507780412,
0.810219345412167,
-0.46707612668770043
],
[
0.44484484336113717,
0.0006926114084782194,
0.5219045851272563
],
[
0.09730772050115788,
0.06200829965104517,
-0.29187658921629295
],
[
3.1000841465209743,
-3.7645915620424852,
-2.5644446360670274
],
[
-2.136181347383946,
3.2557924239701563,
2.316445084341666
],
[
-0.7376254138691298,
-0.11388542476809128,
0.7087441521608824
],
[
0.27763155652605104,
1.2182457984227866,
3.6903568437872276
],
[
-1.9252262201082522,
-1.918063429551246,
-3.9506125616040033
],
[
1.7892717272491045,
1.1001524566215206,
0.5597730247685138
],
[
-0.02232910553818226,
0.07838461517115082,
0.4787106595499421
],
[
0.6346791268300116,
-1.7656208939421154,
-1.6507676880666515
],
[
-0.6848756168811436,
0.3198894566834833,
-0.01883036892643601
],
[
0.13834815331533537,
0.4083117671142237,
0.46900536769747175
],
[
-0.1474928906157037,
-0.29538003067668284,
0.02816788801223257
],
[
0.053264369739984156,
1.4806281894606332,
0.6941237275158799
],
[
0.4284336891035045,
0.03508449715987646,
-0.06095838369609679
],
[
-1.1430379683496346,
-2.159718382674582,
-0.9773169865777881
],
[
-1.0424043089802624,
1.5941617437960434,
-0.2728032552663226
],
[
1.0808673364541226,
1.2257580539259494,
0.23042529575261217
],
[
0.9479187166984935,
-0.704000962674361,
0.6946126426519955
],
[
0.2992142510244463,
-1.8831519124511877,
-2.9836807188682566
],
[
-0.5331158122262257,
0.49906332592929364,
2.238712826775647
],
[
1.1080151974978159,
2.4996818257697253,
-0.247640018566376
],
[
-0.43729446198501554,
-0.3208058327615171,
-0.37937357646527475
],
[
-0.19059621860438844,
-1.2029284384800667,
0.3485953328453878
],
[
0.744939709260104,
-0.16236535256034107,
1.042332171595912
],
[
-0.8361340925656415,
-0.34694082071005705,
-0.12584151730012152
],
[
-2.021619316944636,
-0.7825114713229535,
-0.7343131378378384
],
[
1.0725328317783227,
0.2812955887022023,
-0.11870142376019813
],
[
0.6859529265384028,
0.9261346470589635,
0.9905902163178032
],
[
-0.43322974759193267,
0.08235017943697671,
-0.47851150485790694
],
[
-0.8536828297005772,
0.3768300356948647,
-1.9433811915490091
],
[
0.27918271709612263,
-0.21841057628939242,
0.04055063602915467
],
[
-0.8059604097513352,
0.724252149631812,
-0.1742122321945625
],
[
0.42637734643075187,
-0.5446247618208264,
0.660098248519577
],
[
-0.7695693987085778,
0.045992679216108306,
0.8950521393262452
],
[
0.7308673219296322,
0.14367325557084928,
-0.28058646270354587
],
[
-0.6394364281413253,
-0.37400241621777597,
-0.3751471747375737
],
[
0.08385163568933623,
-0.03230319146180125,
0.03895533042753571
],
[
-0.21667971172601588,
-0.05502755598768046,
0.6271832362544039
],
[
0.852687736525052,
0.5749776152852716,
-0.7067309531406715
],
[
0.2928749994597744,
0.5547829980782267,
0.0006107241845150911
],
[
-0.1379112500224667,
-0.3044477788025724,
0.4908043927147608
],
[
-0.41331598454232243,
-0.3607439404912633,
0.5561422557906387
],
[
0.162360596010064,
-0.20889011777649266,
-0.27455347800971686
],
[
-1.1053246091184687,
0.27296944064305056,
0.8009843588289102
],
[
0.9564694620956132,
0.36579474653337435,
-0.42873473683050783
],
[
1.0552300801307701,
-0.15377663911630166,
0.9172010320182038
],
[
0.718794359215766,
-0.48453826630775215,
-0.5298714068339563
],
[
0.5486204518121198,
-0.14116787876933837,
-0.19136639878986772
],
[
-2.334742346841083,
-0.3923442155926989,
-0.18159782141692057
],
[
-0.27893398053761254,
-0.6644994779602074,
0.24037779216255942
],
[
0.4517233892220101,
0.12496382220732136,
-0.3102773393378991
],
[
-1.5833472968012496,
0.5349001281151701,
-1.251405288664557
],
[
1.8096620895615159,
1.1639584220674934,
0.12377215397915625
],
[
0.26003176266751776,
-0.4703412508292888,
0.26272060407588216
],
[
0.22877784497195472,
0.668043407241863,
-0.43565158271721016
],
[
0.3376096663674516,
-1.266770684867026,
0.10383390068212414
],
[
0.25323864423192965,
0.4385285391582996,
-0.0007089600092016593
],
[
1.143309693087058,
0.8233766274363322,
-0.23152040437746982
],
[
1.0371067827433456,
0.8402050274815696,
-0.131048889494001
],
[
-0.3230285186370367,
-0.37272265656963416,
0.6791100629680235
],
[
-0.7363534747733314,
-0.494561106871711,
-0.08910133519417664
],
[
-1.3817376098458238,
-1.3634114597390037,
1.1299668865541173
],
[
-0.12154954429551755,
0.08838394509758463,
-0.1969929297317894
],
[
-0.6738059243643028,
-0.22939753530816484,
-0.6171447954028372
],
[
0.4726772938967087,
-0.04294108826293027,
0.4940161253958308
],
[
-0.22066225589672098,
-1.7570408935838808,
0.10696972175960201
],
[
-1.157071576733883,
2.0237328252971487,
0.34844848115843013
],
[
0.5850040613578786,
0.7392485784877605,
-0.6019301012984486
],
[
0.3625159486703087,
-0.060651281435702996,
1.1594350515995542
],
[
0.2586149828061889,
-0.04998854063913372,
-0.004551082543466602
],
[
1.1447696955139481,
-2.175127303488997,
-0.7759915198282482
],
[
-0.19933978660401533,
0.13094040858247627,
-0.13374523308149233
],
[
-1.8366919293817443,
0.7374652803046535,
1.1430459521702943
],
[
0.017925519591522138,
0.3994840125285146,
-0.1281802542947578
],
[
-0.1192701498915232,
0.4993781779924272,
0.28264644898088714
],
[
0.4530556097012683,
-1.8477099257074163,
-0.4672493979093491
],
[
0.9944713055568549,
-0.28147986965063654,
-0.3145127725246216
],
[
-0.0017714748358793198,
0.5013199335186311,
-0.31977130484536553
],
[
0.5592644575694113,
0.3275286396967569,
0.8725804379618796
],
[
-0.05232934297796926,
-0.33905098273555867,
-0.18007943424017667
],
[
-1.3843206397796326,
-0.6278964548455183,
0.771592910844092
],
[
0.176975281773754,
-0.777049269941233,
1.0568833704748684
],
[
-0.22722352515996566,
0.46234405033123127,
-0.6027080448923606
],
[
0.22105500055234928,
0.6877897277487107,
0.7156120012259093
],
[
-0.09461770628205583,
-0.03194898901333787,
-0.14425652618800439
],
[
0.5557234263003674,
0.7682338584402246,
-1.5286682071018587
],
[
-0.13691423028081112,
0.02715339583961071,
-0.21615523130836642
]
] |
[] | null | null | null | null | null | null | 5.509905
| 1.352605
| null |
CO_9023511275429251540574018
|
9023511275429251540574018612539472977289857551036102196335210574608504000470873511919963789979089796360483712973558941045520865303515714288755231485499467
|
4388981109236837537474657784479061166132335714940903223944822767779779428404830958238992202958190244106370329303578331633096879846835626290471524528327808
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
14.5924583249,
-11.7230891662,
-15.5727020615
],
[
16.3125308311,
-10.5853208459,
-15.3742759049
],
[
13.8484697917,
-11.3930179396,
-16.2045877851
],
[
15.2568727768,
-12.2287899334,
-16.2351821055
],
[
13.9918948686,
-12.5305763449,
-14.4195527027
],
[
13.7599812418,
-11.8644123517,
-13.5952953295
],
[
12.8071031069,
-13.4537315328,
-14.6714623675
],
[
12.2166501812,
-12.9273985062,
-15.4054238043
],
[
12.9762581393,
-14.4299782365,
-15.1384604256
],
[
12.0360310382,
-13.7421501811,
-13.4323546862
],
[
12.4535372771,
-14.7367646916,
-12.5760865786
],
[
13.2904422559,
-15.3301555143,
-12.8971571458
],
[
12.0446193787,
-14.8972349426,
-11.280158353
],
[
12.5076703653,
-15.6152129713,
-10.6016780339
],
[
11.0582715457,
-14.0680198137,
-10.7905918123
],
[
10.6213703638,
-14.0787036791,
-9.5381904755
],
[
11.1332161753,
-14.7724688257,
-9.1036765166
],
[
11.0309791634,
-12.8578613427,
-12.9240536477
],
[
10.7007108928,
-11.9406201898,
-13.3729309537
],
[
10.5042222126,
-13.0696381268,
-11.638566254
],
[
9.6275427699,
-12.5724291634,
-11.2150842114
],
[
15.3138227079,
-13.1945243291,
-13.8885832841
],
[
16.0064652102,
-12.7069689847,
-13.0011574132
],
[
15.6089754817,
-14.3076670318,
-14.6283284476
],
[
15.027984509,
-14.4568723041,
-15.4716848784
],
[
16.7572534044,
-15.2420401714,
-14.6022901061
],
[
17.2734524621,
-15.0665333658,
-13.6250444957
],
[
16.4374081909,
-16.7041747528,
-14.7487753139
],
[
16.5513608965,
-16.9660387628,
-15.7954204443
],
[
17.19421103,
-17.3006255102,
-14.1865088276
],
[
15.0428693804,
-17.2350444759,
-14.2934208175
],
[
13.8869259983,
-16.9862766761,
-15.1217651805
],
[
13.9519409125,
-16.4248960734,
-16.0078456576
],
[
12.6284164321,
-17.4838365657,
-14.7706774717
],
[
11.7474714401,
-17.2855560446,
-15.349422468
],
[
12.4343968915,
-18.1900906325,
-13.5992292246
],
[
11.1771155015,
-18.4666470567,
-13.2981772497
],
[
11.2024454782,
-19.0392281049,
-12.524701152
],
[
14.8154442414,
-18.0226090838,
-13.161552525
],
[
15.6774620558,
-18.2174710755,
-12.5505209345
],
[
13.515543006,
-18.4466373586,
-12.7561296634
],
[
13.4073452916,
-18.9989852389,
-11.8236218461
],
[
17.6678019978,
-14.7041242642,
-15.7105153815
],
[
17.7266849461,
-15.4543553411,
-16.7019099354
],
[
18.142756641,
-13.4290197398,
-15.6444152666
],
[
18.0886711906,
-12.894986559,
-14.7905533313
],
[
19.0153990268,
-13.0054427293,
-16.7154623555
],
[
18.7543013683,
-13.5831776259,
-17.6284997317
],
[
18.8944073916,
-11.5635215588,
-17.207754794
],
[
19.4604148172,
-10.7805825656,
-16.7117822415
],
[
19.0474608689,
-11.6850216957,
-18.2974779043
],
[
17.4189010122,
-11.1816842669,
-16.912223165
],
[
17.2727213925,
-10.4734242852,
-15.8334943284
],
[
16.5175922724,
-11.5899188893,
-17.6760264801
],
[
20.4380582542,
-13.3386189269,
-16.2579540953
],
[
20.6045388867,
-13.6921175069,
-15.0645655975
],
[
21.5246779536,
-13.1280861713,
-17.0550441603
],
[
21.5108398249,
-12.8753922875,
-18.5093371677
],
[
21.2252740479,
-13.8023711294,
-18.9929249491
],
[
20.7451216909,
-12.1241000088,
-18.6390665379
],
[
22.879815319,
-13.4307779815,
-16.5489821349
],
[
22.9377080494,
-14.4067638676,
-16.0664947541
],
[
23.7503917586,
-13.2942683298,
-17.8429600076
],
[
23.8075481453,
-14.281638373,
-18.2557417798
],
[
24.7960738376,
-13.0520246272,
-17.6371779395
],
[
22.9547358115,
-12.3863476892,
-18.7902504111
],
[
23.2411235492,
-12.5608379492,
-19.8270331595
],
[
23.0706329108,
-11.3519883603,
-18.5094829483
],
[
23.3763522788,
-12.4480475228,
-15.4460341135
],
[
24.3250175966,
-12.8301993099,
-14.6919403667
],
[
22.7956521137,
-11.2494832398,
-15.3992712821
],
[
22.2372272061,
-11.0461635526,
-16.1759652735
],
[
23.1499213164,
-10.1200307554,
-14.5575761421
],
[
24.1410914157,
-10.1359327639,
-14.1148273122
],
[
22.846101923,
-8.7934014306,
-15.3389015499
],
[
23.3146465468,
-8.0460788261,
-14.6948389392
],
[
23.4931952383,
-8.831163956,
-16.2170773072
],
[
21.4107389364,
-8.4142849515,
-15.72018213
],
[
20.9575676155,
-9.0509873162,
-16.5204417
],
[
20.7561070751,
-8.4095678745,
-14.83175201
],
[
21.4563929705,
-6.8833194621,
-16.4334901032
],
[
20.9855119241,
-5.9962547228,
-15.8047107761
],
[
22.1203025734,
-6.916454203,
-17.5161138671
],
[
22.3541829849,
-10.0107068345,
-13.2224123038
],
[
22.9112870411,
-9.4195281651,
-12.1926064008
],
[
21.0513615014,
-10.4674378913,
-13.1296000497
],
[
20.6492614298,
-10.9994305277,
-13.9042319464
],
[
20.3552798911,
-10.5209991378,
-11.7810244802
],
[
21.1792059314,
-10.6510258364,
-11.0466453013
],
[
19.4711592714,
-9.3234457354,
-11.5196474924
],
[
18.9800301844,
-9.0250152114,
-12.4597139314
],
[
20.3164285392,
-8.3182816272,
-11.0651995299
],
[
21.1009101488,
-8.3073060335,
-11.6318051923
],
[
18.4618993867,
-9.5103134516,
-10.3955788842
],
[
17.946423046,
-8.6146467348,
-10.2170206402
],
[
17.694275393,
-10.3425595707,
-10.6017085787
],
[
18.905062513,
-9.6664149316,
-9.437452539
],
[
19.4938311181,
-11.7578751269,
-11.9472240179
],
[
19.1606762365,
-12.0704136338,
-13.1265700617
],
[
19.2500226764,
-12.6124740153,
-10.9184999217
],
[
19.5753924419,
-12.3169704607,
-9.9931720781
],
[
18.3134738631,
-13.6538392105,
-11.1152042552
],
[
17.5410448763,
-13.4034560908,
-11.8978700192
],
[
17.9174768056,
-13.8173228238,
-10.1148863285
],
[
18.9623801019,
-14.9843728162,
-11.5114307523
],
[
18.1569633097,
-15.9076660367,
-11.7195605078
],
[
20.2932303687,
-15.0216179066,
-11.7519858314
],
[
20.8446866896,
-14.3934728288,
-11.1548181715
],
[
20.9662580592,
-16.2585505825,
-12.0182306415
],
[
20.2643023181,
-16.7737452518,
-12.6980660778
],
[
22.2669479021,
-15.9753675708,
-12.8455913375
],
[
21.9949053948,
-15.1036401239,
-13.5041939011
],
[
22.4588226403,
-17.1178881456,
-13.7193784697
],
[
23.3259747095,
-17.0372938345,
-14.1081141489
],
[
23.4946746635,
-15.7038663565,
-11.960677749
],
[
23.4155823157,
-14.7397538068,
-11.4547969846
],
[
23.6569528452,
-16.519882115,
-11.2671580622
],
[
24.3705420489,
-15.7332777566,
-12.5713258287
],
[
21.0888673508,
-17.1080209319,
-10.7911292822
],
[
20.5561074256,
-16.8234342332,
-9.7314432814
],
[
21.8792743871,
-18.1467748062,
-11.071298898
],
[
22.242589436,
-18.1749513706,
-12.011408009
],
[
22.0376456802,
-19.3186706198,
-10.2472833293
],
[
21.1462778743,
-19.3845799388,
-9.5510194138
],
[
21.9449007103,
-20.4837260678,
-11.2123106268
],
[
22.7406139102,
-20.3097921438,
-11.9157766654
],
[
22.1184580802,
-21.3874352343,
-10.6262290419
],
[
20.6573898166,
-20.6591750984,
-11.8877255442
],
[
19.7081506725,
-21.4877659598,
-11.3335849701
],
[
19.6919833086,
-22.0304694968,
-10.3849896917
],
[
18.5835080978,
-21.615090942,
-12.1227579599
],
[
17.7253310312,
-22.2197608764,
-11.9948439978
],
[
18.7300465027,
-20.7328035041,
-13.2182136438
],
[
20.0107687672,
-20.1445825066,
-13.095952595
],
[
20.3737606006,
-19.2311759681,
-14.1262218086
],
[
21.3698624563,
-18.8395966685,
-14.1256066414
],
[
19.5523328086,
-19.0568600272,
-15.2294675915
],
[
19.7814131683,
-18.494883786,
-16.1087690786
],
[
17.8995250442,
-20.4490382684,
-14.31752158
],
[
16.9075377653,
-20.8402579345,
-14.3242069949
],
[
18.317716237,
-19.6152715313,
-15.3389733991
],
[
17.6727514005,
-19.4296533674,
-16.1831090597
],
[
23.3724964295,
-19.178764401,
-9.4547597174
],
[
24.2205625141,
-20.0507238229,
-9.584079656
],
[
23.4091910342,
-17.4959839952,
-6.3492091307
],
[
22.8110967797,
-16.438190117,
-6.5316223085
],
[
23.2822011881,
-18.3933337015,
-5.4727798389
],
[
23.4398514624,
-17.9981344151,
-8.7851108497
],
[
22.556396475,
-17.482100109,
-8.6887642892
],
[
24.3317151098,
-17.7673538144,
-7.582399928
],
[
24.878587198,
-18.7154932878,
-7.4268700604
],
[
25.350349761,
-16.6584018804,
-7.9074862051
],
[
24.855834037,
-16.0140537548,
-8.6288524273
],
[
25.4255844621,
-16.0895962633,
-6.9841865953
],
[
26.724293283,
-16.9384799739,
-8.3105860978
],
[
27.2028913775,
-16.4691969691,
-9.5093435658
],
[
26.4913364256,
-16.0129003559,
-10.1749454704
],
[
28.5535454028,
-16.6472846737,
-9.88034529
],
[
28.9566439292,
-16.0947780657,
-10.7293855327
],
[
29.4361673535,
-17.2944741948,
-8.9946295405
],
[
30.786858026,
-17.4485259163,
-9.1825732092
],
[
31.1316655182,
-16.9483785236,
-9.9184048657
],
[
27.5553463259,
-17.7792860764,
-7.5402028779
],
[
27.1669515325,
-18.1958348708,
-6.6103280455
],
[
28.9024579727,
-17.9243939502,
-7.8071477734
],
[
29.5804061684,
-18.4580767437,
-7.1390274338
]
] |
[
false,
false,
false
] |
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
[
"C",
"H",
"N",
"O"
] |
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
[
7,
1,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
8,
8,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
8,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
8,
6,
8,
8,
7,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
8,
1,
6,
1,
6,
1
] | 166
| 4
| 0
|
[
0,
0,
0
] |
[
"chig_aimd_test_196294",
"chig_aimd_train_dir54_file5466_ix86_1085886"
] | null |
data/MD/0801/MD_9436855571093698995590801.json
| null | null | null |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.