Structure_OPT_ (C37N2O6H25)6 (P1)_PMDAB
1
16.322586 0.000000 0.000000
0.000000 16.322586 0.000000
0.000000 0.000000 16.322586
C H N O
222 150 12 36
Direct configuration= 1
0.56317597 0.75695730 0.08679707
0.57025200 0.67357068 0.10720979
0.61912638 0.61919482 0.06097562
0.60200618 0.79075317 0.01740974
0.65185104 0.73678543 0.97192989
0.66115572 0.65395643 0.99385617
0.50841525 0.80083916 0.15078802
0.51851822 0.65562096 0.18525751
0.72209400 0.61206003 0.93416983
0.70465902 0.75527483 0.89484035
0.81366850 0.66544517 0.80459433
0.85113265 0.58895069 0.79241341
0.91118991 0.57930648 0.73080481
0.83517681 0.73173133 0.75465283
0.89471995 0.72211489 0.69299919
0.93349963 0.64658693 0.68149178
0.98657370 0.56254095 0.56525332
0.93160691 0.50288485 0.59111809
0.92264480 0.43081185 0.54658149
0.03094222 0.55116210 0.49198346
0.02114525 0.47867037 0.44689259
0.96798736 0.41809639 0.47524039
0.95754857 0.33708834 0.42899228
0.02755226 0.32390749 0.36735491
0.01469906 0.33132434 0.28253714
0.07873423 0.31247781 0.22802287
0.10444327 0.30159017 0.39714399
0.16790987 0.28406849 0.34329022
0.15488008 0.28776066 0.25887151
0.28065467 0.21163748 0.24922186
0.24928061 0.15232942 0.30285028
0.30253853 0.10452392 0.34969078
0.36519751 0.22150435 0.24092101
0.41854351 0.17328776 0.28745932
0.38719963 0.11501372 0.34214949
0.96234441 0.26739397 0.49209462
0.87303676 0.33790526 0.38589186
0.80211831 0.72012410 0.01459877
0.86414584 0.74484273 0.96046685
0.92374580 0.69085833 0.93212086
0.79424460 0.63894777 0.04079813
0.85251629 0.58432668 0.01017170
0.91587609 0.60989931 0.95793887
0.74867729 0.79428593 0.03703185
0.85458147 0.83651711 0.94112029
0.97024264 0.53654429 0.93597044
0.85998467 0.49143887 0.02556957
0.96567927 0.37501541 0.97041618
0.03696170 0.35982692 0.92548973
0.06395283 0.27926979 0.91330939
0.92321849 0.31007197 0.00683696
0.95030342 0.22935881 0.99517798
0.02016316 0.21373489 0.94756854
0.10406289 0.12092372 0.86100149
0.07197535 0.12515579 0.78161567
0.12456472 0.12151884 0.71370214
0.18849643 0.11149358 0.87240929
0.24092993 0.10782544 0.80447952
0.20888463 0.11346296 0.72508425
0.26709476 0.11105654 0.65033770
0.26728200 0.02531759 0.61151564
0.32864702 0.00393788 0.55516922
0.32758198 0.92654011 0.51717362
0.20586790 0.96961596 0.63107222
0.20425472 0.89258972 0.59331592
0.26523980 0.87079303 0.53587673
0.32222518 0.77683806 0.42481898
0.34298159 0.84325529 0.37371833
0.39442809 0.83040800 0.30482850
0.35533862 0.69888633 0.40879742
0.40600694 0.68601562 0.34019807
0.42553089 0.75135216 0.28795527
0.23826212 0.17320579 0.58569088
0.35369201 0.13342591 0.67889842
0.48802878 0.27594257 0.41809802
0.53926652 0.20704348 0.41315326
0.55226628 0.15434634 0.47998882
0.44671366 0.29659464 0.49048023
0.45873728 0.24320715 0.55722572
0.51000579 0.17413151 0.55218630
0.48643682 0.32018291 0.33388737
0.57516251 0.20059949 0.32629745
0.50978831 0.12824621 0.63580770
0.42101758 0.24832475 0.64359346
0.43057560 0.15586047 0.78153215
0.45776841 0.08359259 0.81832380
0.43304256 0.06401155 0.89879701
0.38064215 0.20959351 0.82532076
0.35779819 0.19145341 0.90655114
0.38480444 0.11934616 0.94382208
0.43273443 0.07043183 0.08235675
0.50150718 0.03775703 0.04312082
0.56376933 0.00044865 0.08870613
0.42964416 0.07181450 0.16844866
0.49296403 0.03520109 0.21403966
0.55866855 0.99719655 0.17323544
0.62534041 0.95190198 0.22184939
0.59019799 0.92878722 0.30589906
0.61024511 0.97508169 0.37516296
0.57254541 0.95799066 0.45031395
0.53584501 0.86300717 0.31248112
0.49748487 0.84639992 0.38713715
0.51504605 0.89430484 0.45593056
0.45273238 0.78664077 0.54203991
0.48279677 0.73183334 0.48320699
0.46345119 0.64826904 0.48832532
0.40364497 0.75759275 0.60631920
0.38401427 0.67401190 0.61111212
0.41430968 0.61937469 0.55240558
0.64967613 0.87388100 0.17469281
0.70119801 0.00685967 0.23243524
0.04577924 0.85215687 0.04182466
0.96990325 0.83573118 0.07862133
0.95956289 0.77322180 0.13597993
0.11603177 0.80718696 0.06081666
0.10602063 0.74598687 0.12072375
0.02960081 0.72863245 0.15564597
0.03660691 0.92427478 0.98160900
0.90536129 0.89565103 0.04593317
0.03792465 0.65707730 0.21665062
0.17111047 0.68863886 0.15813953
0.16554238 0.56534274 0.27308810
0.11478883 0.50641016 0.30963200
0.14925258 0.44246275 0.35649510
0.25237935 0.56165685 0.28695040
0.28578972 0.49695204 0.33267496
0.23464280 0.43698730 0.36646720
0.26671615 0.38106670 0.50427624
0.30631913 0.44889680 0.53987700
0.30496958 0.45946743 0.62547659
0.22404814 0.32555805 0.55391053
0.22307592 0.33595389 0.63918375
0.26429200 0.40239785 0.67508096
0.26355031 0.41281237 0.76918291
0.34613827 0.38460723 0.80646498
0.34719522 0.32582631 0.86912245
0.42212110 0.30105429 0.90448007
0.41933803 0.41858955 0.77836934
0.49407260 0.39675030 0.81473996
0.49620455 0.33990020 0.88007114
0.57464289 0.31182199 0.01524722
0.53468795 0.37115222 0.06370036
0.52449713 0.35803607 0.14836995
0.61001058 0.24282070 0.05338146
0.60185200 0.23138591 0.13847374
0.55554529 0.28698455 0.18513373
0.24966093 0.50380847 0.79039205
0.19343342 0.36064833 0.80445003
0.30654714 0.46676609 0.14218505
0.33492407 0.52627674 0.08715990
0.38877986 0.50647276 0.02287499
0.32980497 0.38509387 0.13693724
0.38584378 0.36615947 0.07614737
0.41555108 0.42501838 0.02112975
0.25021352 0.50583614 0.20592874
0.29941032 0.61092106 0.11107573
0.47866016 0.38497946 0.96354157
0.42545391 0.28327784 0.05837781
0.53686594 0.22777025 0.95165506
0.57451663 0.23535354 0.87406595
0.61885776 0.16952080 0.84224877
0.54564747 0.15582832 0.99610411
0.59060713 0.09095877 0.96442897
0.62704878 0.09736564 0.88789970
0.73426010 0.05885064 0.79245757
0.75411875 0.14228786 0.79164132
0.80372198 0.17347316 0.72998290
0.76808330 0.00614164 0.73410807
0.81766626 0.03771578 0.67238813
0.83404143 0.12161897 0.66973960
0.88510049 0.15638175 0.60083165
0.91678104 0.08595333 0.54822166
0.99913228 0.06335622 0.55147605
0.02750929 0.99846558 0.50357813
0.86259568 0.04429870 0.49667092
0.89124347 0.98117309 0.44665365
0.97401002 0.95817762 0.45005233
0.94508781 0.87500182 0.32936308
0.95105586 0.91869144 0.25588645
0.89368519 0.90570694 0.19365038
0.88233492 0.81759715 0.34031626
0.82400753 0.80560285 0.27871886
0.82974449 0.84946168 0.20519950
0.82997339 0.21144300 0.54781279
0.95775029 0.20593001 0.63651897
0.30548624 0.87026288 0.23473336
0.31788936 0.78522224 0.23791199
0.35935959 0.74272657 0.17536496
0.33537794 0.91784862 0.17112944
0.37751834 0.87634859 0.10992839
0.38747644 0.79119026 0.11018604
0.25631436 0.89819979 0.31011285
0.27921940 0.75108217 0.31700213
0.43259270 0.76490588 0.03060106
0.41708821 0.91268269 0.03385013
0.49312713 0.85262319 0.90044447
0.49462323 0.78770101 0.84471851
0.51855827 0.80237894 0.76285777
0.52450775 0.92918682 0.87754452
0.54924294 0.94343854 0.79711616
0.54134598 0.88231988 0.73856988
0.62141932 0.84631499 0.61560175
0.69032796 0.82624437 0.66098854
0.74787759 0.77238186 0.62869503
0.61078966 0.81386276 0.53736305
0.66822614 0.76080479 0.50517134
0.73579731 0.73873124 0.55121608
0.79632249 0.67714552 0.51677084
0.87769382 0.71949147 0.49412497
0.92380213 0.68851003 0.42937626
0.99481883 0.72817671 0.40449357
0.90489783 0.78941265 0.53674005
0.97825004 0.82795588 0.51301676
0.02216676 0.79760951 0.44573507
0.14037644 0.77920204 0.36034789
0.14851135 0.69801383 0.38446584
0.18413510 0.64074677 0.33253136
0.16960518 0.80512938 0.28363728
0.20561206 0.74834244 0.22915518
0.21140414 0.66453547 0.25163645
0.81046141 0.61001593 0.58075982
0.75914808 0.63865029 0.43936411
0.62403364 0.55423146 0.07606760
0.59377548 0.85477773 0.99992672
0.94022755 0.51987479 0.72160952
0.83394199 0.53704037 0.83070227
0.80592912 0.79106411 0.76368175
0.91066556 0.77357377 0.65406185
0.87994216 0.38398680 0.56747327
0.89533008 0.51262779 0.64583155
0.07269442 0.59859953 0.47029815
0.05454353 0.46984937 0.39011993
0.06915602 0.31690483 0.16202593
0.95562412 0.35160207 0.25909507
0.11467717 0.29779445 0.46300967
0.22814593 0.26751733 0.36707157
0.27808101 0.05914166 0.39220272
0.18320037 0.14347769 0.30796147
0.38959114 0.26673118 0.19828729
0.48434216 0.18099977 0.28116416
0.94968122 0.20869243 0.46257872
0.91812722 0.27842127 0.54099463
0.02378197 0.26674269 0.51847671
0.86362887 0.28048539 0.35332059
0.87085789 0.38877677 0.34248610
0.82483441 0.34598504 0.43156435
0.97360754 0.71072020 0.89254024
0.74575609 0.61957165 0.08229622
0.11878654 0.26766895 0.87718141
0.07183810 0.41092956 0.90027113
0.86922792 0.32214041 0.04428757
0.91705079 0.17870220 0.02307959
0.09974088 0.12503315 0.65229843
0.00618141 0.13106276 0.77254134
0.21346079 0.10679768 0.93410024
0.30668137 0.10061374 0.81345482
0.37511254 0.91019920 0.47345689
0.37716888 0.04744240 0.54086907
0.15897539 0.98599972 0.67591182
0.15564534 0.84935142 0.60834147
0.40984572 0.88159637 0.26463988
0.31961583 0.90434254 0.38704042
0.34169226 0.64804223 0.44991846
0.42989711 0.62490329 0.32751271
0.28057603 0.17272654 0.53392201
0.23670201 0.23395841 0.61249215
0.17702134 0.15663952 0.56468118
0.39519481 0.13253512 0.62666228
0.37424413 0.08914691 0.72453116
0.35297363 0.19460715 0.70586648
0.42878232 0.07797777 0.37887886
0.75911931 0.92856367 0.99140142
0.59274526 0.10139035 0.47584077
0.40773193 0.35066354 0.49490398
0.45024979 0.00588851 0.92524641
0.49795902 0.04267621 0.78504529
0.35929496 0.26570146 0.79629918
0.31888190 0.23354950 0.94050337
0.61646042 0.97356313 0.05774875
0.50664001 0.04163278 0.97750312
0.37839760 0.10135704 0.19982363
0.49116923 0.03636008 0.28090522
0.58789118 0.99410469 0.50437143
0.65526385 0.02426886 0.37067288
0.52368074 0.82441947 0.25943984
0.45368847 0.79623487 0.39168604
0.48669952 0.60576552 0.44233716
0.52129675 0.75403617 0.43355759
0.38091291 0.79989880 0.65266953
0.34498560 0.65162611 0.66050309
0.69598891 0.84047099 0.20903591
0.67414667 0.89086155 0.11478952
0.59622922 0.83534584 0.16665334
0.74805075 0.97369402 0.26654695
0.68436265 0.06184739 0.26566772
0.72513106 0.02358990 0.17230814
0.90038139 0.76019363 0.16384977
0.17461254 0.81859104 0.03080696
0.10968393 0.39729037 0.38499521
0.04846409 0.51012524 0.30186700
0.29281739 0.60950927 0.26352964
0.35182363 0.49332374 0.34185553
0.33541663 0.51214122 0.65323399
0.33798584 0.49328500 0.50122060
0.19136974 0.27416537 0.52612867
0.19016435 0.29228407 0.67774300
0.42259560 0.25144837 0.94926599
0.28983037 0.29959648 0.89071134
0.41840062 0.46231140 0.72792211
0.55090495 0.42383425 0.79242852
0.49252168 0.40335874 0.18545018
0.51257031 0.42756201 0.03620163
0.64387329 0.19812434 0.01682099
0.63190603 0.17948132 0.16829932
0.24626900 0.51118876 0.85669598
0.19263862 0.52458238 0.76270409
0.30033910 0.54016870 0.76630205
0.19194559 0.36694729 0.87084128
0.20337793 0.29652933 0.78835728
0.13539278 0.38114094 0.77865196
0.39979505 0.55425077 0.55668063
0.92011085 0.99859837 0.94925606
0.40815849 0.55128756 0.97722885
0.30558741 0.33876207 0.17834866
0.64677384 0.17419537 0.78186916
0.56916648 0.29189748 0.83879928
0.51735291 0.15055276 0.05645975
0.59731889 0.03530137 0.99947921
0.81879607 0.23858973 0.72872848
0.73100309 0.18269480 0.83942583
0.75601977 0.94055898 0.73708246
0.84358572 0.99705517 0.62606546
0.09116376 0.97887983 0.50824960
0.04119963 0.09647426 0.59096462
0.79774662 0.06095247 0.49588708
0.84934628 0.95000574 0.40483337
0.89872301 0.93927957 0.13624602
0.00048703 0.96291056 0.24715283
0.87918790 0.78194501 0.39668399
0.77386787 0.76239709 0.28811677
0.86441038 0.23451429 0.49591460
0.80739899 0.26245382 0.58443925
0.77856111 0.17547981 0.52516557
0.99377662 0.23098291 0.58741088
0.99605753 0.16583496 0.67371041
0.93431613 0.25570601 0.67446581
0.36908034 0.67676979 0.17755733
0.32618696 0.98389292 0.16899603
0.51950013 0.75227950 0.71875188
0.47724982 0.72629353 0.86431477
0.53031175 0.97735680 0.92266703
0.57557049 0.00247469 0.78021273
0.80188824 0.75667449 0.66360156
0.69928240 0.85252601 0.72151728
0.55773247 0.82987543 0.50197689
0.66039173 0.73644306 0.44355633
0.02918956 0.70508402 0.35212298
0.90428136 0.63279128 0.39834644
0.86917819 0.81378612 0.58751960
0.00098876 0.88093949 0.54695367
0.19202362 0.57767493 0.35452550
0.12671959 0.67904116 0.44483348
0.16447243 0.86931045 0.26619646
0.22871357 0.76926967 0.17020827
0.85107728 0.56360975 0.55578416
0.75176880 0.58211595 0.59654941
0.83753590 0.63670273 0.63546276
0.80091924 0.59253199 0.41528004
0.74944940 0.68611079 0.39337713
0.70080322 0.61002229 0.45457786
0.78455655 0.83986148 0.15700008
0.20766150 0.82077188 0.41829434
0.48082117 0.73679545 0.21250914
0.75025474 0.67678152 0.87336553
0.78201531 0.86711907 0.98986087
0.93413473 0.46216131 0.97768615
0.54014553 0.27049827 0.27630186
0.45287496 0.17590709 0.69247704
0.94772412 0.95064177 0.98433182
0.12711296 0.63177219 0.21762094
0.25006091 0.59783121 0.19142218
0.48318268 0.29492058 0.98747439
0.24023187 0.82292036 0.36150559
0.44982873 0.84327120 0.98297047
0.50811757 0.57396056 0.22642818
0.48732115 0.89019158 0.15194373
0.71100390 0.83583212 0.85080998
0.74946282 0.52441949 0.93690713
0.99944275 0.63847025 0.61601901
0.22299374 0.26520414 0.20243255
0.90734862 0.88610147 0.88466124
0.67712303 0.79430927 0.09446132
0.80414696 0.43994698 0.07733604
0.04451879 0.53811205 0.88196371
0.04794271 0.12632932 0.93416601
0.26200558 0.78669526 0.49594412
0.63283882 0.13644385 0.29658160
0.43927405 0.39631950 0.31268039
0.36261889 0.31246198 0.67357571
0.55633168 0.05142213 0.65650733
0.36030274 0.10130184 0.03225226
0.47292599 0.87677400 0.53626004
0.81726884 0.89920774 0.07108691
0.10315704 0.96161741 0.93050430
0.26041639 0.69013791 0.14076601
0.97063884 0.62110429 0.26755949
0.27144217 0.36653160 0.41320390
0.57996375 0.32083349 0.92181626
0.31472369 0.69052364 0.06680300
0.20696411 0.46151429 0.27291292
0.41003596 0.20460603 0.10345579
0.52783371 0.42769777 0.89869463
0.67532220 0.02698092 0.85445074
0.00518864 0.89036701 0.39664148
0.27990052 0.66368114 0.34467965
0.22966988 0.98404823 0.32915618
0.42002176 0.00080196 0.01255149
0.45480885 0.67930769 0.00566318
0.55864384 0.90240390 0.65003162
0.09880966 0.83815004 0.41702212
Direct configuration= 2
0.55015312 0.75619840 0.09251008
0.56674586 0.66939895 0.11442234
0.61707256 0.62039596 0.06126584
0.60301002 0.79244864 0.02009710
0.65577048 0.73489232 0.95649164
0.66043616 0.64819705 0.98599127
0.50649169 0.80365743 0.14611910
0.51902215 0.64334808 0.19071106
0.72325414 0.60100451 0.93305415
0.70251095 0.76347140 0.88787056
0.80865532 0.66653322 0.80801481
0.85213521 0.58852339 0.79015661
0.91168563 0.58148686 0.73621104
0.83804045 0.72998365 0.75967797
0.90157794 0.72007255 0.69908295
0.94085981 0.64690994 0.68069926
0.99023059 0.56651777 0.56818593
0.93314260 0.49928952 0.58923996
0.92387964 0.43152862 0.54643030
0.03070798 0.55184295 0.49447380
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0.96770009 0.41604890 0.47435083
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0.11832734 0.82017980 0.41597036
Direct configuration= 3
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