55
A
  C   -8.24574865158153      0.82846028535114     -1.51328857345339
  C   -4.83722463461846      2.62600151824684     -1.57025711016113
  C   -6.28382102035743      2.96783785021606     -1.19890311436114
  C   -5.31417475633546     -0.64907192289473     -1.00575548235021
  C   -2.34410294026571      1.40792107267069     -0.79294627613226
  C   -7.57433345634858     -2.69534915714358      0.02635520329490
  C   -2.51370397514562     -1.95224520325678      0.36007558275096
  C   -8.23444437048778      2.45685559356683      0.83434238812125
  C   -3.67548214407821      3.16453226759971      1.01832395500566
  C   -8.50906785728573     -1.04414501557467      2.17180813279333
  C   -4.68567775445515     -2.88732757130121      1.98503024987842
  C   -6.09654625337223     -2.58773832237299      2.50054087451921
  C   -2.95763027133023     -0.78037579194197      2.94136348708175
  H   -4.81100841024164      1.92385162008202     -2.41157048964412
  H   -6.87505364798509      3.23313332626302     -2.08021378951157
  H   -4.27357695410812      3.51750858138299     -1.86426475325444
  H   -7.68014052091771      0.32845288765860     -2.30349460962972
  H   -8.87623271565974      0.08180666501065     -1.02193493394519
  H   -8.16395668055470     -2.17888263808624     -0.73505077519858
  H   -1.90695548170075      2.29127480331925     -1.26776415694643
  H   -6.30365567676097      3.83260166970138     -0.52658108102469
  H   -6.72573197210679     -3.16269730331568     -0.47852545223694
  H   -1.69088756590131      1.09244841440654      0.02472547109508
  H   -1.77394449834921     -1.17430952662016      0.16428919105333
  H   -9.20867382869791     -0.56278926837016      1.48300813456575
  H   -2.01369624046402     -2.79877914739913      0.83959477098364
  H   -8.83872186258991      1.76302428809738      1.42336307247691
  H   -7.67251309490944      3.10190428757870      1.51875692267645
  H   -8.99462907902454     -1.92730386717284      2.59738782073574
  H   -4.60879072813669      3.57787615346223      1.41007199573176
  H   -4.73862663436467     -3.54712606119500      1.11111533600181
  H   -3.06828705186882      2.81461824397986      1.85974308665385
  H   -2.40556946125160      0.14423964741752      2.74607135863435
  H   -6.41822729757270      1.76219191561722      2.66275423540778
  H   -6.67004692976513     -3.50329643079986      2.67887574703390
  H   -4.81909137008312      1.56305392663679      2.91037780860010
  H   -4.07110827456276     -3.39410725938019      2.73595257280876
  H   -5.86672956622957      0.40802800329653      3.37172802942006
  H   -6.05069314705737     -2.04880804242023      3.45584403977687
  H   -3.65849651312121     -0.59794251369567      3.76166454493471
  N   -5.66729810846431      1.07694884728135      2.63161332750271
  O   -5.21280588510203     -1.17956467290723     -2.04768075604840
  P   -7.07802600054997      1.53894635738058     -0.28087543552438
  P   -4.02525074047314      1.76206995493771     -0.13725029006851
  P   -6.96179309192440     -1.48550911173093      1.26900447035918
  P   -3.86969835646358     -1.30337634268398      1.41949810631715
  Mn  -5.46516037254880      0.11890561364292      0.55537412886457
  H   -8.19102533056096     -3.47008098083744      0.49139654793456
  H   -2.93183851476710     -2.27630838032287     -0.59611363698833
  H   -8.29102514544445     -0.34209454921005      2.98239248463633
  H   -2.24706274783926     -1.54634303913885      3.26552741760240
  H   -8.88753335014317      1.59576257675326     -1.95605241074323
  H   -2.40137623083909      0.60034085650690     -1.52743791898805
  H   -3.12507107103588      3.96708648367479      0.51844146709326
  H   -8.90763176419632      3.09788840803298      0.25724908386419
54
B
  C   -4.03087995641646      4.48438727813963     -4.09207050728919
  C   -1.10926651691693      4.09251317357405     -2.24572396770621
  C   -2.10407054757473      5.24654099352273     -2.06133872443880
  C   -4.20585138397012      1.61087015816683     -2.51372005860352
  C   -0.88945672052333      1.21045647426346     -2.25988967724629
  C   -7.69162936842712      1.88773413814829     -2.17634895798084
  C   -3.13421025664891     -0.71310111816950      0.06420122071722
  C   -4.90044523048895      6.03575770940641     -1.84503327710213
  C   -0.66288667271737      2.60570118935238      0.24774629633367
  C   -7.61736124174975      3.97040715502791     -0.14484466168542
  C   -5.87345376090109      0.11183338796414      0.40008909021628
  C   -6.90790264157331      1.23553725041683      0.55504587056391
  C   -3.83749215727844      1.02690355959883      2.21742517330081
  H   -1.06593160797150      3.79976718672262     -3.30071011852019
  H   -1.90295034269399      6.06440107976226     -2.76071652001490
  H   -0.09545717662747      4.38018182143093     -1.95007955806565
  H   -3.33755809838422      3.74498205903485     -4.50123670928696
  H   -5.04553715901712      4.14857362765720     -4.32461804351244
  H   -7.65480299989355      2.60744132216270     -2.99947274103407
  H   0.18296269049366      1.37658986420720     -2.39729528725529
  H   -2.03162990392363      5.65220103033958     -1.04648239311816
  H   -7.26942225970493      0.94700846979376     -2.53826966009974
  H   -1.03538406073365      0.26111142277242     -1.73966709138739
  H   -2.07878867991001     -0.49379514591911      0.25065515725733
  H   -7.70050480209473      4.72325818405348     -0.93290287939789
  H   -3.42971136583935     -1.55384216691692      0.69856867828578
  H   -5.92124777573309      5.82674258400521     -2.17550963584277
  H   -4.91784379053669      6.18733709693192     -0.76380719384338
  H   -8.62289622542526      3.69211465420245      0.18401355948067
  H   -0.98013557734291      3.45495617413567      0.85596548653325
  H   -6.01029039078199     -0.40683532545479     -0.55647412188533
  H   -0.85717303037530      1.68948084651374      0.81204595381420
  H   -2.81846724794290      1.38663406060533      2.38012263432751
  H   -7.92916540356813      0.83940433529318      0.53934752237323
  H   -5.98649468317018     -0.63766313270271      1.19109673418333
  H   -6.77272878942748      1.74604332625696      1.51549899658583
  H   -4.53033454495091      1.76647692068028      2.62762038932496
  N   -3.80602974123938      3.81537261140288      0.54871359813415
  O   -4.36141248298241      0.99003462829922     -3.47978889939998
  P   -3.83498083499553      4.59864824062329     -2.26656325244499
  P   -1.65541640170651      2.57767971787881     -1.29645821973425
  P   -6.68518054446508      2.51772907640979     -0.76973459831150
  P   -4.13858455679193      0.78931641459745      0.41378145935371
  Mn  -3.95710151336649      2.64844334768792     -1.00138489559282
  H   -8.73579641215165      1.72741008989943     -1.89138561578216
  H   -3.24821471835080     -1.00076577234724     -0.98444698277680
  H   -7.06192856040766      4.40549617285897      0.68936347122067
  H   -3.97002750183207      0.08747362997812      2.76154966524472
  H   -3.85655054638249      5.44750463088359     -4.58035821929471
  H   -1.36626566271550      1.13828328232000     -3.24056126265272
  H   0.40816478943741      2.67251125429873      0.03541054569573
  H   -4.55513067549239      6.95018753277163     -2.33605958451819
  H   -3.61050838499997      4.81187128732975      0.53897956090724
  H   -3.76073657081575      3.51269221012745      1.51591225197054
53
C
  C   -8.08521359558103      1.01549542517949     -1.77419553286265
  C   -4.89344903522139      2.82578107689329     -1.39384034228098
  C   -6.30626530865104      3.13346333553849     -0.88731660332587
  C   -5.29644505060022     -0.69520207815607     -1.09403634809445
  C   -2.43162555478929      1.35766490347823     -0.95343901855836
  C   -7.43700362807059     -2.87948937076361      0.16546299036509
  C   -2.67656978931479     -2.13539728537695      0.31701158192101
  C   -8.43667965150683      2.23864082870071      0.81979034824815
  C   -3.50704633801914      3.01020897655941      1.13128467146746
  C   -8.60588279808229     -1.05312425569454      2.05124987954105
  C   -4.69901297474983     -2.73820268751406      2.27408954125823
  C   -6.12270481365594     -2.37426598528318      2.70621880602396
  C   -2.77575882853943     -0.58489737354395      2.72396473964204
  H   -4.93370282390765      2.24884288498305     -2.32541587193890
  H   -6.91626095834620      3.62054899520672     -1.65463240368102
  H   -4.32807699185109      3.74057015024508     -1.59968972771977
  H   -7.39438400375502      0.76283621351684     -2.58318749922368
  H   -8.65787853809336      0.11634375507543     -1.52669125681444
  H   -8.01226319663328     -2.47921689102124     -0.67437419768697
  H   -1.94709918093675      2.25032324292785     -1.35979120741673
  H   -6.26103774405559      3.81312219979033     -0.02889458751518
  H   -6.53390403997567     -3.34036484484918     -0.24206858949970
  H   -1.75642845463571      0.89761739775648     -0.22691652727087
  H   -2.00334757388447     -1.40675560487916     -0.14002610485006
  H   -9.29982210802614     -0.75235304689745      1.26253738380287
  H   -2.07784653042560     -2.86691059960437      0.86763679094765
  H   -9.19706197665501      1.48316239697836      1.02101784335104
  H   -7.96579752429068      2.51716953283483      1.76476909506878
  H   -9.04010772992943     -1.89995976463729      2.59147697834463
  H   -4.39459506514524      3.43070257625942      1.60739034403236
  H   -4.72311701318439     -3.55666038622340      1.54615709955799
  H   -2.90709644351628      2.52248352823868      1.90338510614474
  H   -2.19841249789160      0.24099224218099      2.29934797556833
  H   -6.68420591932734     -3.25859872169929      3.02522098042162
  H   -5.14187292400692      1.34850709569994      2.96998391611530
  H   -4.09265619249049     -3.07713866194250      3.11965006185138
  H   -6.10480635235162     -1.66157676076758      3.53722664410606
  H   -3.38299183032592     -0.19499786968636      3.54372117848052
  N   -5.64262530343599      0.89884211950513      2.20541863971419
  O   -5.16793076582792     -1.22838477670917     -2.11032252170365
  P   -7.13955594326321      1.57299412804022     -0.29474761161001
  P   -4.02221883353762      1.77920030369023     -0.13098877374591
  P   -6.99036406283418     -1.51038757955904      1.31366019829113
  P   -3.87484010072624     -1.29104646661656      1.43138660670516
  Mn  -5.50574258974036      0.13343663062260      0.57416083417679
  H   -8.03419401189542     -3.64707636515187      0.66665171755529
  H   -3.21407505871736     -2.64844668977438     -0.48446808077354
  H   -8.45746263824536     -0.21698338074444      2.73779478703692
  H   -2.08332901571306     -1.33773363916291      3.11194712603796
  H   -8.77670646961699      1.78722163935900     -2.12463455943498
  H   -2.60534672033000      0.64688766396338     -1.76611727446594
  H   -2.91740328580994      3.81411833548331      0.68086350688172
  H   -8.91907421988306      3.11179350755106      0.37071726781424
52
D
  C   -8.16114177454170      1.08030492947452     -1.68202944750480
  C   -4.91967036106319      2.81630106883580     -1.41394303861803
  C   -6.30446772492113      3.15466437387863     -0.85364166657489
  C   -5.35327741089391     -0.75447292805511     -1.19057781985565
  C   -2.45844174707518      1.31750070232755     -1.02632881678642
  C   -7.33367889703154     -2.92748108747038      0.10958879510952
  C   -2.63530314964353     -2.14015507650021      0.40469314665861
  C   -8.38606061719228      2.29995138413117      0.93543346133896
  C   -3.50232773125818      2.94502598508387      1.11259183602929
  C   -8.62583846732622     -1.10247261857608      1.90742707509803
  C   -4.69878581255461     -2.71891578711084      2.32557497095950
  C   -6.14035149638779     -2.36614425778572      2.70435770012708
  C   -2.83664060399117     -0.50659084873358      2.77959942154210
  H   -5.00510825883252      2.24083061716382     -2.34320804370151
  H   -6.93079364139278      3.66042421284563     -1.59527040811248
  H   -4.34074703082383      3.71835552268273     -1.63786827772726
  H   -7.50347664121674      0.80616007560124     -2.51170615422780
  H   -8.75255010185582      0.19935454840493     -1.41396601932753
  H   -7.88577285416357     -2.54647737475478     -0.75409952739194
  H   -1.97292031251110      2.20690215186393     -1.43842548665991
  H   -6.20941936110008      3.82830719423942      0.00490554994274
  H   -6.40765919178206     -3.37621656793907     -0.25671950631779
  H   -1.77745413216469      0.85278806348005     -0.30880024285571
  H   -1.95125526052017     -1.41721796794449     -0.04505343874560
  H   -9.25107973845339     -0.73731855346429      1.08889551242885
  H   -2.04901868908464     -2.86316840880244      0.97963754586005
  H   -9.16236593984555      1.56500496191195      1.15245799740933
  H   -7.87113231269548      2.54774656424055      1.86665589080223
  H   -9.11250700135614     -1.97276212524119      2.35759431975467
  H   -4.38268756046426      3.29490523206080      1.65478193342816
  H   -4.68568353720413     -3.55903214621898      1.62272897453286
  H   -2.85694743646393      2.43602712959897      1.83183622697798
  H   -2.18044781127051      0.24139884157115      2.32545389811979
  H   -6.70249808947956     -3.25032971476361      3.02203788425586
  H   -4.11786473433306     -3.02349038096855      3.20132334767226
  H   -6.15736646223455     -1.63380401694869      3.51818361180346
  H   -3.50051956548599      0.00021934932516      3.48377988512447
  N   -5.68305754103629      0.79261787779075      2.07567942473126
  O   -5.23580334979776     -1.31463902135606     -2.18886958894583
  P   -7.15221544444883      1.61241381413016     -0.23552074464483
  P   -4.02875444145262      1.75680618370594     -0.18058091078845
  P   -6.96740464808120     -1.54508785438394      1.26764774359138
  P   -3.86436897617646     -1.28208492834473      1.47367552717436
  Mn  -5.51937418954920      0.13396295011268      0.58864148501727
  H   -7.93473733668657     -3.70049579413159      0.59752288304268
  H   -3.15273874385168     -2.66556500533543     -0.40253202355312
  H   -8.52237069914089     -0.31426808011371      2.65661628242687
  H   -2.22055585920334     -1.24377401193846      3.30251962517522
  H   -8.84132573574794      1.87084180603392     -2.01192841104960
  H   -2.64923830619617      0.60929543301178     -1.83720239822982
  H   -2.96205427550394      3.79218463072685      0.68067005965578
  H   -8.85733899451216      3.19526895264799      0.52005995582832
54
E
  C   2.15660653192633     -1.33014544847392      6.88894729509037
  C   -0.32418596994638     -0.18984039208677      4.63362616695004
  C   0.30889525253093      0.62565186505472      5.76710862425406
  C   3.21222926424596     -1.61106433094752      3.48882089675148
  C   0.08669899517627     -1.45996529637443      2.07859114640759
  C   6.41066685506182     -1.64812649348290      4.29752626978957
  C   2.86441138947973     -0.06620433129800      0.06695211055427
  C   2.81112817836445      1.47863927472524      6.98114429094307
  C   -0.02700380622190      1.43323069473727      2.25089045526183
  C   7.63250145348561      0.95775140837732      4.79533823868281
  C   5.43179199995891     -0.14443032208256      1.24809707690620
  C   6.55624688176581      0.36486877654217      2.16331936979716
  C   3.98746007579476      2.37132957168939      1.11785712717960
  H   -0.34807821878470     -1.25344342573282      4.89738965562510
  H   -0.20053199091856      0.45064837093784      6.72055859506153
  H   -1.35610383629278      0.11720068295885      4.43453545200747
  H   1.65109964512564     -2.13926813798459      6.35547974264673
  H   3.19963819677395     -1.62676849373923      7.03028463509340
  H   6.29133912246918     -1.81154323357596      5.37138759821098
  H   -1.00598885450840     -1.47752573186000      2.02700457846206
  H   0.25656710992167      1.69672768984483      5.54593585547960
  H   5.64520582831466     -2.21963642050359      3.77306685107723
  H   0.48435729498315     -1.39955644088666      1.06356932070338
  H   1.86039722123288      0.35859428974786      0.00415038913460
  H   7.56517436822996      0.78358100626224      5.87248917970656
  H   3.39895228813527      0.17413794319007     -0.85680219382653
  H   3.87848271405584      1.28580417771881      7.11384627335797
  H   2.68589320934076      2.45544875605578      6.50872422640170
  H   8.58807132656685      0.57328405590807      4.42809615789105
  H   0.10403444108983      2.29440127587079      2.90918576183886
  H   5.31294130749689     -1.22889346788793      1.34741337699290
  H   0.50803392897354      1.64162891209305      1.32151659857638
  H   3.00809935936170      2.85462113787575      1.09419428985075
  H   7.50253221023439     -0.12383749722048      1.90168581792817
  H   5.71370159253903      0.05180167103791      0.20725934792234
  H   6.70677900270121      1.44139514933498      2.02045739292250
  H   4.56461015982328      2.85397824216990      1.90951482394369
  O   3.31838696607544     -2.76604054962907      3.31671354522277
  P   2.10696567511972      0.20327128931724      5.87055331748706
  P   0.68922226100323     -0.04184397189804      3.08158891725401
  P   6.24847999657286      0.12402485737310      3.96025760638287
  P   3.74730362956168      0.60002147485232      1.53852818011384
  Mn  2.95247895863918      0.12861967057865      3.69630610412890
  H   7.39988357406926     -1.99342753224683      3.98468910614176
  H   2.77659451709537     -1.15217980570179      0.15814992648634
  H   7.58952554564473      2.03415479785238      4.60559977683534
  H   4.48832760718873      2.50615896410622      0.15396633599391
  H   1.68970436700328     -1.19281736199935      7.86869505800250
  H   0.44521644234297     -2.38934185226581      2.52805826924049
  H   -1.08770443555585      1.28892107346441      2.02548076668372
  H   2.32073459941226      1.47251401278491      7.95846255913103
  H   4.83752191819329      1.67168898990072      4.69267603100001
  H   2.54091982478778      1.85736946238796      3.85340785012200
  N   4.80868402435852      0.68593099312754      4.45050385419692
53
F
  C   -3.99618168705058      4.63325584548103     -4.01386190309250
  C   -0.92301813752230      3.78430095502821     -2.49322055097227
  C   -1.70596479576618      5.08119416671812     -2.27601210210500
  C   -4.14241815453980      1.77169726077348     -2.50349171351205
  C   -0.80960377314912      0.96584884954796     -2.13515685263603
  C   -7.51236509003714      2.14361388191508     -1.94145364153240
  C   -3.00562485261600     -0.64946174137142      0.09751251151015
  C   -4.28081468543019      6.24023925629482     -1.66507076844487
  C   -0.50360046085044      2.69555051215624      0.14989405695909
  C   -8.29002988854232      3.60463200621478      0.45436090623628
  C   -5.73762199268138      0.11555266252468      0.28743195329769
  C   -6.82302165510250      1.11355556825133      0.71407297423547
  C   -3.79158446667079      1.26524794479537      2.06770534111699
  H   -1.07439959633835      3.41911232603406     -3.51583478612911
  H   -1.48306190162269      5.83179197181860     -3.04118007074572
  H   0.15366323029354      3.92698803329887     -2.35499406026403
  H   -3.50736618012300      3.79664719362340     -4.51760828330598
  H   -5.07601424422267      4.47530417283743     -4.08974802065912
  H   -7.65101481152339      3.04326352935039     -2.54776330905832
  H   0.23788779134071      1.14925405730776     -2.39114494994490
  H   -1.45938963878460      5.51802563717075     -1.30030022089079
  H   -6.76008927928781      1.51957711894542     -2.42873213333872
  H   -0.85910882051975      0.09999914848120     -1.47449940161382
  H   -1.96800590780018     -0.40219135178078      0.33292577403119
  H   -8.45206025594930      4.51714055036131     -0.12573995782607
  H   -3.33413576337810     -1.44399923189110      0.77404603562619
  H   -5.37094232703778      6.18604661572171     -1.75362646738809
  H   -4.02237573118193      6.42590674889763     -0.61836879177688
  H   -9.21873735169683      3.02732411223200      0.46139192816681
  H   -0.75138544678884      3.64887172057801      0.62794714592287
  H   -5.93198828709897     -0.25417811310520     -0.72498295351070
  H   -0.70004354508643      1.89698363253870      0.87157519521408
  H   -2.74588604709043      1.53931564442804      2.23140551047463
  H   -7.81164675618158      0.64100423866848      0.67301090946036
  H   -5.76652760376617     -0.75033926424070      0.95787495639646
  H   -6.66787254701568      1.43745142065719      1.74876836848024
  H   -4.40554764373356      2.12740766067778      2.34081614047911
  N   -5.52697019348207      3.44990774516684     -0.26566293282471
  O   -4.47313610098547      1.15806628076141     -3.45238142307360
  P   -3.51340776984008      4.66320357623081     -2.23832088250251
  P   -1.55944684804193      2.45275407744647     -1.34801504337154
  P   -6.93685376552304      2.63527545760639     -0.28336789287821
  P   -4.03729720792463      0.86091397709802      0.28304874675308
  Mn  -3.81523958123074      2.67933294350336     -1.07204243661062
  H   -8.46195280129129      1.60337881685084     -1.88256410311136
  H   -3.05249094543892     -1.01420253045689     -0.93184945409242
  H   -8.02563146433414      3.87833733267818      1.47849800834052
  H   -4.03688757882964      0.42008570517149      2.71897402134457
  H   -3.73547347642470      5.56779008304639     -4.51953609690792
  H   -1.36647734535992      0.73404739131712     -3.04685422548563
  H   0.56258474237598      2.69106551916316     -0.09706909080407
  H   -3.93844627478616      7.08717773393597     -2.26653898982685
  H   -5.70087508433074      4.43883114953976     -0.43086697380903
52
G
  C   -4.76564651697457     -5.27667612981586      2.26940711546616
  C   -3.88470787285213     -1.70135961994144      1.30980066816285
  C   -4.66144678134803     -2.34538648272931      2.46597676979243
  C   -1.78813488257707     -4.69861506548547      0.92211868179439
  C   -1.34072655711066     -0.88299503369097      0.21803249838386
  C   -0.63728675679745     -7.70412717310042      3.18096717210273
  C   1.27533265968597     -3.35825360162345      0.21005137555976
  C   -4.15564218429178     -4.01910426191868      4.80535011312979
  C   -1.90716820741521     -0.42215620206045      3.00123914293156
  C   -0.17474499428867     -6.67449370071494      5.86935994567961
  C   1.68170650805695     -5.24587780042563      2.26743616837798
  C   1.54373385720704     -5.81909855797438      3.68281514397512
  C   1.68692875306324     -2.42030867407644      2.92429040632131
  H   -4.01403322812261     -2.27841514674145      0.38754084384306
  H   -5.69959409870663     -2.54765857836888      2.18656642809970
  H   -4.22794070591795     -0.68005190095724      1.11324007853086
  H   -4.71117758895184     -5.21616526490106      1.17937638084775
  H   -4.31868234457298     -6.22577999410756      2.57735654224618
  H   -1.64911908387579     -8.01056483262565      3.45835656216454
  H   -1.88582809511126      0.03436643565690     -0.02274306910703
  H   -4.68570752228651     -1.67097425678741      3.32865288629574
  H   -0.62937116600477     -7.48621738106728      2.10980167700043
  H   -0.29830326673072     -0.62017197985016      0.41304545137320
  H   0.96210838577833     -2.36761922279468     -0.12019469503468
  H   0.55021530469177     -7.47511015878169      6.04309187573578
  H   2.36191916739597     -3.43626644360726      0.10679078783661
  H   -3.67259968213652     -4.91862081077320      5.19061123070630
  H   -3.71386765299612     -3.15847661260040      5.31443010695503
  H   0.09095400465388     -5.80482296823773      6.47551480234205
  H   -2.40778779093482     -0.76033359955161      3.91233770726006
  H   1.32834836150614     -5.96892353087652      1.52327560810683
  H   -0.85091017947591     -0.27257536845047      3.24025192790973
  H   1.34216724488590     -1.41716113152222      2.65662253559566
  H   2.14803639761288     -6.72794899343030      3.78380170903443
  H   2.73787550038074     -5.05513664052985      2.04521277988548
  H   1.91009664047350     -5.10426739523787      4.42865588994067
  H   1.49010828197792     -2.57210645138990      3.98917147282800
  N   -1.18465104080377     -4.97192380250310      3.81482088847201
  O   -1.92520757538798     -5.39255886120928     -0.01014057323372
  P   -3.80045807019780     -3.90397944551841      3.01306880063290
  P   -2.06768908541189     -1.70931532144306      1.69076562959131
  P   -0.21051176996604     -6.19247299745289      4.11372728761182
  P   0.75239534651997     -3.66716146883825      1.94552271479991
  Mn  -1.52106832713754     -3.87604851864970      2.43568803212076
  H   0.05720026544731     -8.52128733325960      3.39648615800895
  H   0.79856310574809     -4.09888520929689     -0.43742774544823
  H   -1.16849436133507     -7.01754764878512      6.16814895537085
  H   2.76428836815241     -2.48055495143760      2.73937639711144
  H   -5.81165665202018     -5.25104764860671      2.58785792816625
  H   -1.37970958978641     -1.55902031273232     -0.64013646847963
  H   -2.33840231468609      0.53270916598509      2.68632191544930
  H   -5.23044220702520     -4.05088111516122      5.00492735775210
27
S1
  C   -7.57200276537695      0.74962761013745     -1.52834823653204
  C   -4.88354275043545      2.75083078923701     -1.11396215299992
  C   -6.19542272725831      3.10880418507727     -0.38952636559498
  C   -2.40363200162127      1.36975317780137     -1.36684020744362
  C   -8.88878752281959      2.34272698104445      0.56601749202010
  C   -2.99085310949657      2.81750405338229      1.03848139981895
  H   -5.10288885646240      2.26512197928548     -2.07084289914033
  H   -6.79459780727903      3.79797558163927     -0.99838672871286
  H   -4.36011322101896      3.68386260184832     -1.35162542776756
  H   -6.62966604012754      0.30009525278062     -1.85108277566399
  H   -8.29425877320920     -0.04815656418807     -1.33409941122923
  H   -2.02820698632956      2.32443798348739     -1.74851600440493
  H   -6.00519769867790      3.61095863306952      0.56539861015630
  H   -1.57853872163648      0.83268450895022     -0.89084314623779
  H   -9.54711972160954      1.51494340307058      0.84453211447842
  H   -8.73042018507424      2.98444014502005      1.43618171419745
  H   -3.73225212148752      3.17279541232682      1.76034835631292
  H   -2.19994747825549      2.31527488964968      1.60253018844646
  P   -7.29736178109338      1.70733238879321     -0.00997913985495
  P   -3.76149290035328      1.60487547561986     -0.13328265747924
  N   -6.64175218914183      0.84218094358857      1.24356086852647
  H   -7.95691739293661      1.39496539944339     -2.32416833602165
  H   -2.75907737556035      0.76243620448886     -2.20402209439653
  H   -2.55944776745732      3.67606929684187      0.51380938175149
  H   -9.36786894432387      2.91724384090349     -0.23154285319816
  H   -5.66998887499518      0.55052979071861      1.10216965071317
  H   -7.22384428596220      0.16198603598242      1.72063866025607
26
S2
  C   -8.34398332056006      0.93733187261676     -1.69286894074914
  C   -4.88643354048796      2.82731261681118     -1.47531542231060
  C   -6.37375747538175      3.01506593598439     -1.13041961173187
  C   -2.72336736032721      0.96611762696051     -0.62347586571834
  C   -8.16894751754465      1.98968447674147      0.99882773667477
  C   -3.24372029322349      3.38861222722845      0.93577918918400
  H   -4.76555010234575      2.14672354698379     -2.32474393150957
  H   -6.93550183022642      3.28270437297300     -2.02858069765983
  H   -4.40906189687969      3.77464675624064     -1.74132753377763
  H   -7.82445061880995      0.67768701581368     -2.61871171926982
  H   -8.88246954802860      0.05467278785514     -1.33925260708647
  H   -2.00015280626040      1.52687344579293     -1.22424056317251
  H   -6.50181766288391      3.82577008668138     -0.40629436789186
  H   -2.20011803904885      0.51931290555990      0.22647212352889
  H   -8.70142080413929      1.12236377207777      1.39837710212666
  H   -7.55384178661868      2.42627125054964      1.78612201599150
  H   -4.00217276235507      4.11228438927480      1.24373945198433
  H   -2.78241817662961      2.96160443029660      1.83027253110641
  P   -7.10234087190521      1.46571028996010     -0.39441605361512
  P   -4.03876036889292      2.07292434267396     -0.03400036473236
  N   -5.29756272323991      1.38193998584889      0.73876444227812
  H   -9.06030596953222      1.74402792015424     -1.89123094562559
  H   -3.16093432426461      0.17030051995433     -1.23159913410463
  H   -2.47504732268917      3.89229189712984      0.34129606703220
  H   -8.90785092576371      2.71983406848152      0.65274752230605
  H   -5.14741195196096      0.54693145935508      1.29667957674242
25
S3
  C   -7.74324866274294      0.64756105798177     -1.28148505561626
  C   -4.86349310888827      3.10848338060967     -1.53327862984055
  C   -6.37605174579754      3.32823739384591     -1.29221259538257
  C   -2.99897905917226      0.91748743445475     -0.66245844510477
  C   -8.18659872629750      2.46788962556668      0.94866480424023
  C   -3.45356843440727      3.17139799428805      1.12487888327897
  H   -4.69217166432934      2.52568543634342     -2.44346160275732
  H   -6.93745650597976      3.39744738225862     -2.22653193039670
  H   -4.31977554115137      4.05079434349661     -1.63046882848295
  H   -7.06882036455413      0.35540435526265     -2.09063148824136
  H   -7.95642473099415     -0.23332250101603     -0.66966089214246
  H   -2.12717477226196      1.44376620494924     -1.06186633824781
  H   -6.55268013417841      4.24706116973346     -0.72460849404717
  H   -2.68804244409339      0.29870978741694      0.18367983033624
  H   -8.47410807035770      1.62751063920457      1.58638259324563
  H   -7.76098841105886      3.25531473000839      1.57550871192793
  H   -4.13775060307262      3.97335998439911      1.41393523438400
  H   -3.21486504536901      2.57908374534120      2.01256419561175
  P   -6.94586949738080      1.90441297059077     -0.24380977690211
  P   -4.25229680343907      2.09722688214229     -0.10028489006571
  N   -5.58815295316797      1.37567688089816      0.46305351208260
  H   -8.67738209209681      1.02729048233743     -1.70455101173147
  H   -3.42357066927118      0.27039265792399     -1.43385947170314
  H   -2.53330293992232      3.60413197611511      0.72269736180821
  H   -9.07342702001535      2.84639598584725      0.43230432374679