211
[5]+
  B   4.30198949632003     17.85999618657860      5.18628319972776
  B   8.38960025223236     13.12076950414996     12.04789986293612
  B   4.64226356498006      6.55944474858109      9.39650475702530
  B   4.10486253271258     13.56643900187797      1.14538395618696
  C   6.20681541457173     11.13991906061849      6.22302244166431
  H   6.49119204693809     10.52804693622721      7.09609922635406
  C   6.29122241295497     12.62754931851446      6.56761032758292
  H   6.18140920398715     13.24760142868438      5.66143596302920
  H   7.25140171769074     12.89347680167149      7.04280464689711
  C   4.93426135228370     14.91420186284969      7.73255409486408
  H   4.23667732367968     15.24220440447557      8.52189578813087
  H   5.94871708022225     15.18020667374655      8.08204814589150
  C   4.62671715007957     15.63015775213763      6.41074927969821
  H   3.67744742771874     15.25135398222061      5.99498361091728
  H   5.40641794286427     15.37725964696826      5.66894111483700
  C   4.55831158094949     17.16746865855346      6.59455784039268
  H   5.49284593394942     17.50445062316352      7.08133441128396
  H   3.72631185315363     17.39141529302362      7.29295061146194
  C   5.50014202198103     18.56525007743076      4.43271557876961
  H   5.22028937185382     18.81434355793117      3.38873271358123
  C   6.79412492654815     17.71437603132069      4.38445843383652
  H   6.60477301973283     16.76999435530102      3.84029408203906
  H   7.08542158833663     17.43079571827352      5.41578092426925
  C   7.96142058462438     18.46893748389142      3.72848257732200
  H   8.87014638719103     17.83907927108536      3.72915274828565
  H   7.71372914441415     18.66480887092000      2.66732865533749
  C   8.23116291587190     19.80448870332321      4.43825057047209
  H   8.57963584904788     19.60381501967101      5.47114202919552
  H   9.04643432399598     20.35119147403389      3.93119400615264
  C   6.96281306720326     20.66962892263717      4.49389048989501
  H   7.16101137207385     21.60852820095310      5.04234408357469
  H   6.67036902389442     20.95738685354039      3.46522110811573
  C   5.79427556907058     19.91735118408651      5.15368718982992
  H   4.89140787617076     20.55452443210176      5.15746833313184
  H   6.04481089730940     19.71844405105183      6.21480179642726
  C   2.84709417484711     17.81221816592895      4.55818889663019
  H   2.13698809199113     17.32562897855263      5.26176550360577
  C   2.82254490561563     16.99208434975199      3.23892602970329
  H   3.16250729194539     15.95573917229014      3.42501595389914
  H   3.54603823361400     17.43034092256227      2.52503475436697
  C   1.42514783872837     16.97631389084955      2.59761595159918
  H   1.45284312288854     16.41509459569473      1.64720874885229
  H   0.72556087263406     16.43422222035566      3.26473655962474
  C   0.89724901233780     18.39875033752102      2.35875710629235
  H   1.53778727835510     18.89907322204465      1.60575499559485
  H   -0.12133764731362     18.36225972887216      1.93201641978670
  C   0.90771484810597     19.22242709155930      3.65501819879187
  H   0.18947359104011     18.78210147132613      4.37482770814825
  H   0.56559286680829     20.25450840663576      3.45761734002215
  C   2.30739721690197     19.24526114169636      4.28997857895768
  H   3.00442132134038     19.77207061763327      3.60923054369071
  H   2.28615331843849     19.82677848748732      5.23021665779724
  C   5.42157423402488     12.57310175434471      9.38306511803005
  H   4.56855462434004     12.80256413096746     10.04947997014772
  H   5.48459338026341     11.46970548430220      9.36027908286035
  C   6.72104701380641     13.17224532553046      9.93726596878459
  H   7.55646885198726     12.95020757254279      9.24725215123820
  H   6.64334520640953     14.27362532188998      9.97895661018021
  C   7.05177215939942     12.62908521083951     11.33680648474484
  H   7.07034432803896     11.51842010602663     11.31338354072171
  H   6.21129377236628     12.85531205734655     12.02825761748132
  C   9.24580658735618     14.29621381235662     11.42646491825183
  H   9.10160314641087     14.36235693789754     10.32791779991538
  C   8.57712181576822     15.57723766027759     12.03038273186031
  H   8.66424171859688     15.54469428975190     13.13442781764785
  H   7.49385074842418     15.59653210993894     11.80305041780941
  C   9.24319584612538     16.86381284056955     11.51073005331655
  H   9.06353528085433     16.94492235201049     10.42010380210726
  H   8.76936660116526     17.74605955922171     11.97931826777085
  C   10.75572227556401     16.86115506043217     11.77850446099575
  H   11.21758798136247     17.77695486276460     11.36733207968863
  H   10.92863345139160     16.88413918554161     12.87260745913929
  C   11.42467689090483     15.61017050997946     11.18849499031363
  H   12.50428531591302     15.60612916853722     11.42443161778063
  H   11.34330630178004     15.64145646344935     10.08332846947117
  C   10.76383649153455     14.32157231657301     11.70529746678573
  H   11.24676085342406     13.44153359563603     11.24231189393852
  H   10.94039997540603     14.23664659621316     12.79519320152028
  C   8.79911318832408     12.44802160293399     13.42147433509542
  H   9.46610882080999     13.13096679761969     13.98731017101504
  C   7.64349014945067     12.03033400630218     14.35897732546702
  H   6.96209132340608     11.34345363626415     13.81923706689851
  H   7.04023287192025     12.91580978128364     14.63477779721739
  C   8.15500558893734     11.32656482093001     15.62607352261828
  H   8.75531378305875     12.04339856503732     16.22036010537921
  H   7.30531771312521     11.02155909291558     16.26438918969824
  C   9.02229139867144     10.10694644485346     15.27639922587878
  H   9.41921639109799      9.64040406243552     16.19602081900619
  H   8.38985887020706      9.34315799842947     14.78227981027437
  C   10.17486544997450     10.48796701742358     14.33467525265490
  H   10.75552072741775      9.58978418080432     14.05436446003173
  H   10.87283067823654     11.16582663031434     14.86352111378466
  C   9.66222122488515     11.19524692997838     13.06783593945585
  H   10.51531772870044     11.47910966948205     12.42534722362995
  H   9.04637848519678     10.48351161317060     12.48129399051211
  C   4.38196181177442      8.85639506946302      6.08041301924079
  H   3.34953351405610      8.54510032320904      5.83887795127585
  H   5.04117345589944      8.37448432674389      5.33426338078873
  C   4.75407136062133      8.43855856068686      7.51002571397617
  H   5.84384543606127      8.55963632980536      7.65042494826478
  H   4.28001681664588      9.15108627986705      8.21216293382263
  C   4.34883701351637      7.01024725598986      7.89601506216982
  H   4.81468862986505      6.27248693336715      7.20910631067494
  H   3.25883905937550      6.87207912250425      7.72532064503281
  C   5.14724886755841      7.62213914832412     10.46058297206072
  H   5.70192297038084      8.44716736066803      9.96675302738592
  C   3.82529134526848      8.25620902125845     11.00497172482794
  H   3.21576758898805      7.46747540779098     11.48786145018947
  H   3.21547897340370      8.65388130382667     10.17040679319238
  C   4.10536984054126      9.37356945257585     12.02552842698412
  H   4.62021811848805     10.20894917002632     11.51128740692858
  H   3.15155073935951      9.77731213651981     12.41383868041735
  C   4.98264679458007      8.86995107478667     13.18171586026447
  H   4.41828232612508      8.11230739142318     13.75968053982450
  H   5.20542596233383      9.69691380767759     13.87992582526022
  C   6.28395911792476      8.24095183240811     12.66174098359926
  H   6.88129069060895      7.84927115631934     13.50459752103363
  H   6.90051052938249      9.02688671477076     12.18050669021270
  C   6.00589408043231      7.12418355475415     11.64243249725501
  H   6.96147089089544      6.71426994750083     11.26819547441961
  H   5.48636785141410      6.28968650978510     12.15191499721636
  C   4.34951704028402      5.06344084433740      9.81576178082521
  H   4.18565839825792      5.00643324368454     10.91212515513413
  C   5.65827595326992      4.25746381671191      9.53248133695624
  H   6.51957486033544      4.71827384182991     10.04920665501975
  H   5.88144823788005      4.29763314199329      8.44714830356065
  C   5.51699879095609      2.78668808764697      9.96272794215231
  H   6.44468990810971      2.23556102258138      9.72255496421529
  H   5.39855708229462      2.74696684427812     11.06316372648585
  C   4.30731650528114      2.11504175519644      9.29498181994637
  H   4.20398954079589      1.07431190356911      9.65135413164512
  H   4.48219267492040      2.05830366164760      8.20197319780094
  C   3.01321080484737      2.90173182093546      9.55645884791269
  H   2.77668648492491      2.86693105886783     10.63841059496180
  H   2.16363830824245      2.42721293749642      9.03214734011222
  C   3.15579387447134      4.36903243624613      9.12127910209290
  H   2.22009577002130      4.92048054342496      9.33387273245143
  H   3.29744332250537      4.40434993741437      8.02261480578629
  C   4.39100001830826     10.77879526476983      3.94754693477593
  H   5.25806021899179     10.19567412606031      3.58303123021468
  H   3.48904289265387     10.22720272788433      3.62956157768678
  C   4.38705962449953     12.18269032715433      3.33120646534208
  H   5.29456782794211     12.73539395729704      3.63636276305030
  H   3.53441615823403     12.75073222330312      3.74613044091897
  C   4.30979123257526     12.12125864793035      1.78598422533033
  H   3.48599533057065     11.43641072702870      1.50991312303507
  H   5.24415381404872     11.65583559151768      1.41543960187240
  C   5.29613704146157     14.61705310483660      1.18625822462476
  H   5.13985566506950     15.05297878711283      2.20889261108628
  C   5.20463092538239     15.79987907135095      0.19381476470000
  H   4.20759539996720     16.27083840021411      0.24768767596948
  H   5.30786381902666     15.40855205284832     -0.83788287040703
  C   6.29173453645711     16.85774490196124      0.43769612889153
  H   6.21258068061466     17.66529846112586     -0.31270208020052
  H   6.11755595370348     17.32756761062724      1.42564076621606
  C   7.69798328839254     16.24069616652548      0.40976755344703
  H   8.46141955761479     17.00911490249929      0.62802212826763
  H   7.90888660984967     15.86649327496360     -0.61148834540287
  C   7.81490949277620     15.07727723561210      1.40583961236693
  H   8.81623504968739     14.61358795810911      1.33913127617259
  H   7.71894601107648     15.47345576229418      2.43629461273636
  C   6.72433562014420     14.01807045245703      1.17687112889366
  H   6.89542012243868     13.52754129235863      0.19772275748923
  H   6.81579471073710     13.22184197774693      1.93868172340094
  C   2.70614649871207     13.91691308290986      0.49835827646791
  H   2.59154310711054     15.00989578821126      0.36430379047674
  C   2.77954471203736     13.30643626080830     -0.93969997660416
  H   2.92527156887893     12.21006674519682     -0.86536660480926
  H   3.65461946187652     13.70571135435918     -1.48432386729307
  C   1.49371991567207     13.59020270128085     -1.73659597148939
  H   1.40669251562760     14.68204668817311     -1.89900069296231
  H   1.56271588254472     13.12355369187167     -2.73608001548518
  C   0.24740118198382     13.08367755066168     -0.99493285957290
  H   0.29078674926245     11.97827733520835     -0.92606135367379
  H   -0.66463536269862     13.32784906982701     -1.56869327873390
  C   0.16178154073693     13.67315742683066      0.42146985723437
  H   -0.71748453403177     13.26665545823795      0.95488590923031
  H   0.01003385905088     14.76841175768475      0.35262782383720
  C   1.44490103150070     13.39497558246854      1.22139509999372
  H   1.36729793949155     13.85883076642860      2.22181424402135
  H   1.53479898446314     12.30220416543590      1.38405164121308
  Co  3.14070525490206     11.86119204137901      7.08706303300894
  P   4.86453375017765     13.06535888628754      7.67934586978763
  P   4.44366456606571     10.69298970428494      5.79993935099019
  H   1.35313490176155      8.79538749200577      6.69020380472065
  H   1.45065741870541     11.49007810713828      3.90627917711498
  H   1.67280286832934     15.01275973236056      5.64615745127708
  H   2.13364290518635     12.34799398933426     10.39946964866515
  H   2.20205691502366     14.41938446966184      9.38872561209500
  C   1.62338673021297     13.14290486458506      7.73327527461453
  C   1.50734635383131     12.95522168369210      6.30297229876753
  C   1.34291269048151     11.54637297688729      6.07076346267048
  C   1.36652623268206     10.86044523432469      7.34514942787710
  C   1.02579494008257     10.91832404804128      4.74511362305867
  C   1.33413145481691     14.03468903581821      5.27506562036950
  C   1.63188353043728     14.46257232536831      8.44683811201211
  C   1.53887603615102     11.85706667148353      8.37698612809218
  C   1.51777587033470     11.61257501140224      9.85804741981484
  C   1.10327487325744      9.40124602775128      7.57464843678228
  H   1.89332305733604     10.60883491460836     10.10678035562115
  H   1.67833864305059      9.01326189707871      8.42988478183299
  H   1.88574116184499     13.81658938032261      4.34810042796355
  H   1.38160825334861      9.87742400148642      4.68269668763653
  H   2.04085887849349     15.27021873936543      7.82137586212282
  H   0.59342342282843     14.74026434481903      8.70658053238203
  H   0.48466297576584     11.69433288950303     10.24410168585875
  H   0.26647139736134     14.13655560990534      5.00504631688390
  H   -0.07123578428529     10.89642351147615      4.60603343545186
  H   0.03086006888486      9.24013584748013      7.79127118320851
  H   6.87390731283603     10.86253348778047      5.38860913989543
  H   3.78769756252724     10.95248287618912      8.04616015821442
133
Truncated [5]+
  B   4.15972395841356     17.47330438051639      4.74359167457730
  B   8.22009277863938     13.31323802775359     12.18018401408548
  B   4.62850366695789      6.46165568100068      9.26926676172481
  B   4.51169746292877     14.24719256056921      1.69134782818777
  C   6.11625340878157     10.98184840198588      6.22540015565101
  H   6.36770192421247     10.31698840947361      7.06806115941991
  C   6.28354557597348     12.44467600544442      6.64022344659464
  H   6.28124244777412     13.10532929936316      5.75813081174074
  H   7.23095220942706     12.61547258976457      7.18068692533801
  C   4.93649787569523     14.81843207438512      7.59697703094736
  H   4.24352737740843     15.22878554745468      8.35112554622676
  H   5.95546237778951     15.10694228016174      7.91455662916342
  C   4.62171258082729     15.39029396402676      6.20651964364200
  H   3.66404371766751     14.96830993657352      5.85257032353110
  H   5.38585623996983     15.04150986116059      5.48775093049878
  C   4.56529939470663     16.93720309928423      6.18894002267801
  H   5.53705124798665     17.33438025689072      6.53780031847611
  H   3.79931746220200     17.25837731219452      6.92522204905121
  C   5.20347605476497     18.25616578432796      3.86346678091481
  C   2.70468944516948     17.19257358421690      4.19255179804711
  C   5.37546687193757     12.56418670219899      9.42836309868266
  H   4.48488114661689     12.70562882705747     10.06673254560784
  H   5.54677779280731     11.47164640731968      9.40689611324667
  C   6.59158339746129     13.28620724587758     10.02504525668323
  H   7.44509889050807     13.23343348695960      9.32213043218855
  H   6.36547323492852     14.36063647184519     10.15106804717704
  C   7.00281560870424     12.67714140612588     11.37648921518447
  H   7.20115301283119     11.59022160851002     11.25660249675368
  H   6.13590973085438     12.69933158675170     12.07460458756175
  C   8.89391412762697     14.66064672259574     11.70869786363726
  C   8.72227363967036     12.57360610962730     13.47915637758633
  C   4.20258518739612      8.78918934381191      5.98305318683430
  H   3.14130916562034      8.53071029384518      5.81766090567231
  H   4.77868206173624      8.31038470183407      5.16960806804973
  C   4.67099342017535      8.31426399243512      7.36896135950041
  H   5.77417476292817      8.36086499945104      7.40894185409979
  H   4.31035423467021      9.04513674152223      8.11837447338254
  C   4.21867007491525      6.91180882516214      7.79342827147592
  H   4.57558358357573      6.14652317248981      7.07292835697752
  H   3.11110597482837      6.83514106356363      7.73166533386367
  C   5.26110650360274      7.51686257545874     10.27182865339558
  H   5.77905025869525      8.32834657696450      9.71964737391143
  C   4.01550541481108      8.18015779651143     10.94554999281982
  H   3.44875860408169      7.40697612379688     11.50016041610380
  H   3.32801348497354      8.58012252465782     10.17625689227594
  C   4.42010745952894      9.30555377772292     11.91376718732806
  H   4.88068013664703     10.12812088327947     11.33291781966710
  H   3.51960726287515      9.72503242025067     12.40074948393976
  C   5.41818284954379      8.81128337490852     12.97197866051667
  H   4.91262627215785      8.07871823015192     13.63096091293632
  H   5.73446581534983      9.65073281068689     13.61818226410824
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  C   5.41532351766026      2.66454054272048      9.79155355559658
  H   6.29516066214050      2.07761134065985      9.47005134466817
  H   5.40086791567253      2.63681662301692     10.89858058838747
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  H   4.01709920419960      1.00033886235258      9.62370419845027
  H   4.19137703874198      1.96365090320292      8.14456142846822
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  H   1.97754856249924      2.42405890715174      9.18789573572983
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  H   9.68140777682832     12.07761433972366     13.21166807834945
183
Truncated [6]+
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  C   -3.06273221341873     -0.15323725260589     -2.40971364163230
  C   -2.08508771637914      0.21916363330783     -1.33331307635998
  C   -0.44597570520410      1.38633860486466     -0.16050025285096
  C   -1.05997712568132      1.22095224717680     -1.45314104956850
  H   -3.57580162565353     -1.83470009289442     -0.08982469264127
  C   0.58059164850020      2.42362372948629      0.18824045932260
  C   -0.75886933669971      2.03509809792636     -2.67689095098247
  H   -0.97828135149225      1.47946022391095     -3.60148115203003
  H   1.13289591953830      2.16010382721214      1.10343768221314
  H   -3.42024921860614     -1.18975292340436     -2.30506707974317
  H   -3.94855893751596      0.50699997101722     -2.35490719524296
  H   -3.99406252846456     -0.54633643719786      1.06495541196116
  H   -1.57811880578669      1.16968077552233      2.74692552260543
  H   0.09201753268884      3.40103463363064      0.36346435137622
  H   -1.37791170583115      2.95194047618888     -2.68081024789764
  H   0.84916185206612     -0.36358119000358     -1.77483552583991
  13
  BMe3
    B   -4.29562773289947      0.54715355544285      0.01710370464353
    C   -4.24907871836369      2.12165292718472     -0.01332272372855
    H   -3.45342968787103      2.51938165222047      0.63855767070638
    H   -5.19355673764380      2.62858226849763      0.22949312822630
    H   -3.95598581322656      2.43543072510439     -1.03302750508323
    C   -5.67579405156742     -0.20508087833662      0.10921184798508
    H   -6.36486157856776      0.25838428506610      0.83313236606385
    H   -5.60978241738215     -1.28356039123457      0.31221507125005
    H   -6.17685450885472     -0.09234089826076     -0.87196861675109
    C   -2.95439877799557     -0.27325067783639     -0.06738574927502
    H   -3.04854359715286     -1.19693248407801     -0.65990518555360
    H   -2.72648530767160     -0.61513026381028      0.96146592789026
    H   -2.07795417850328      0.29321676004048     -0.41373937307396
    14
    Benzoate
      C   -4.42997030255074      1.03350042567479     -0.00000229521620
      C   -4.25640937956714      2.42075435034632      0.00000392150042
      C   -3.31492082207786      0.18654590914935     -0.00000547523941
      C   -2.02960893405513      0.74209986820236     -0.00000238497939
      C   -1.86620587837666      2.13058587119755      0.00000380787133
      C   -2.97481863820779      2.98810985308853      0.00000715359915
      C   -2.78750245667262      4.53120481560338      0.00000549217078
      O   -1.58954700603010      4.92810199922977      0.00000107567826
      O   -3.85570596309571      5.20319245685389      0.00000156376943
      H   -5.43689213507950      0.60526739630956     -0.00000564091213
      H   -5.10048634069600      3.11408422548532      0.00000486968694
      H   -0.88073585388948      2.60177443890209      0.00000458319633
      H   -3.44667842102984     -0.89875799967845     -0.00001086404913
      H   -1.15439562557139      0.08538375573552     -0.00000580707637
  	13
  	4-pyridinecarboxylate
  	  C   -3.99551155739212      0.00294067625517      0.00002344265520
  	  C   -3.98087639331564      1.55732659671218      0.00001410537381
  	  C   -5.19406496611847     -0.72013017079601      0.00001581903595
  	  C   -2.81080128846070     -0.74259150051752      0.00001529550464
  	  C   -5.15697195951334     -2.11519743419490     -0.00000784980165
  	  C   -2.87418803464084     -2.13671410589669     -0.00000844466746
  	  N   -4.02232317984774     -2.84144384278842     -0.00002308934159
  	  O   -2.83306525646350      2.07854169584272     -0.00001669240365
  	  H   -6.08875294858993     -2.69406258941559     -0.00001822185271
  	  H   -6.13081676829274     -0.15907032514717      0.00002182353510
  	  H   -1.86363495588252     -0.19930175306381      0.00002103937890
  	  H   -1.95348441387221     -2.73304100721875     -0.00001940554739
  	  O   -5.11868000491020      2.10004258682880     -0.00001782186914
  	  27
  	  Benzoate+BMe3
  	    C   -5.39455134385529      0.81737688546416      0.10435895396964
  	    C   -5.32694559894879      2.21233192839973      0.07492277977784
  	    C   -4.22123065258086      0.05539659445013      0.08718916506828
  	    C   -2.97959028283059      0.69879408255199      0.04036772745553
  	    C   -2.91540533586038      2.09305093112716      0.01106902476554
  	    C   -4.08585646950699      2.86261923477736      0.02799857727786
  	    C   -3.97366531942264      4.38047155302975     -0.00504979582368
  	    O   -2.85599779599409      4.90653216494031     -0.04576314632705
  	    O   -5.14134375448271      4.95884313719380      0.01517083741635
  	    H   -6.36662162879520      0.31984008079954      0.14089651153999
  	    H   -6.22669781098878      2.82750682837347      0.08745530006603
  	    H   -1.96427909042994      2.62673013216543     -0.02558844608143
  	    H   -4.27433965295731     -1.03550404111111      0.11020131372099
  	    H   -2.06000273635560      0.10881167188951      0.02675604162083
  	    B   -5.40837587559670      6.52927472543530     -0.00859311285733
  	    C   -7.04166550636462      6.61604367165853      0.03339124866760
  	    H   -7.51104206965409      6.11603530408052     -0.83447528234767
  	    H   -7.38470781739529      7.66670800671352      0.02198670567006
  	    H   -7.46352231413896      6.15084344573662      0.94396602062156
  	    C   -4.80486373160652      7.13839066363000     -1.39946398517723
  	    H   -3.70794346217902      7.04854583299984     -1.45757308774180
  	    H   -5.05445995911676      8.21178261755187     -1.49112823900079
  	    H   -5.22668128219826      6.63747161261052     -2.29103018087330
  	    C   -4.73195897471287      7.19184696915038      1.32302355287590
  	    H   -5.10529521029746      6.72706325814543      2.25486988872770
  	    H   -4.97698751735599      8.26838064777132      1.38547186383097
  	    H   -3.63343849977417      7.10277429526483      1.32599154985762
  		26
  		4-pyridinecarboxylate+BMe3(N-Bound)
  		  C   -2.80761997693791      0.72647131528966      0.00434608295867
  		  C   -2.92865233106053      2.27353404599709      0.08756264047340
  		  O   -1.83421179151449      2.88888156740168     -0.00241543543004
  		  C   -3.93079215953126     -0.10171497113026      0.08494854991663
  		  C   -1.56613683615237      0.09713144406152     -0.15530271061670
  		  O   -4.10400304085608      2.69935444234368      0.23343551960365
  		  C   -3.78986313893992     -1.48109280846985      0.00672274077088
  		  C   -1.49069858488388     -1.28366513452126     -0.22632922657715
  		  N   -2.58625675510044     -2.07847892921768     -0.14748174541193
  		  H   -4.64020971657439     -2.15673364719463      0.06517207903176
  		  H   -4.90706431043810      0.36864281853794      0.20961033555422
  		  H   -0.67759198816254      0.72638583896555     -0.22045006941055
  		  H   -0.54614589198791     -1.81095987483291     -0.34998125113054
  		  B   -2.40119210940086     -3.70785757897091     -0.24137773463701
  		  C   -3.85845050330529     -4.42985076719475     -0.12586588771224
  		  H   -4.37848197731575     -4.24741144571731      0.83238807295263
  		  H   -3.71413953372054     -5.52153326275217     -0.19189609599858
  		  H   -4.55980361580041     -4.16409561911089     -0.93792975319881
  		  C   -1.43539764572568     -4.13744277201246      1.00805297232585
  		  H   -0.42840528875310     -3.68497861781707      0.97111137941177
  		  H   -1.28470082929631     -5.23071471645407      1.00802197469947
  		  H   -1.87019995170740     -3.87411021354704      1.98854681663872
  		  C   -1.71122626287394     -4.01346021149563     -1.69354327949145
  		  H   -2.33234208182242     -3.66630034957616     -2.53821295373369
  		  H   -1.57401876893909     -5.10082801654326     -1.82295344745138
  		  H   -0.71320095359930     -3.55716450113880     -1.81961103823758
  		  26
  		  4-pyridinecarboxylate+BMe3(O-Bound)
  		    C   -4.15808055876903      0.99174258063052      0.17580026859703
  		    C   -4.08392543352266      2.37915782880656      0.30788952486261
  		    N   -2.94177295519288      3.08558853008866      0.22460727396464
  		    C   -1.81997338660105      2.37771327016952     -0.00087286011423
  		    C   -1.78863371545193      0.99110006592900     -0.14729976077163
  		    C   -2.98294418914781      0.26875833053330     -0.05852394802393
  		    H   -5.10494347102656      0.45724236941608      0.25013883656504
  		    H   -4.99209218031732      2.96340827613185      0.49157832462095
  		    H   -0.89480045562693      2.96056485027320     -0.06722465887675
  		    H   -0.86095838539468      0.44678643674831     -0.32956501343333
  		    C   -2.96699174221246     -1.24645586613283     -0.21600547228465
  		    O   -1.89179353139202     -1.81835980849404     -0.42150538163570
  		    O   -4.15854813784490     -1.75630633749378     -0.10538616401590
  		    B   -4.52835208508540     -3.30686839420616     -0.21352637857316
  		    C   -6.14764113613011     -3.30392821244037      0.00994612333085
  		    H   -6.67716573690029     -2.71085379279572     -0.75882783524013
  		    H   -6.43556731195851     -2.89126944425265      0.99480564020494
  		    H   -6.55650041012649     -4.32942957953397     -0.03923688895861
  		    C   -3.74920966745485     -4.10548069492483      0.97897134348918
  		    H   -2.65386801293766     -4.07829239682989      0.86051096981859
  		    H   -4.05375854842994     -5.16821700174143      0.99162965926449
  		    H   -3.98572358270843     -3.69608908403316      1.97886331347857
  		    C   -4.11951314350181     -3.82974084272602     -1.70567476891259
  		    H   -4.60423126044892     -3.23595627971171     -2.50303971846814
  		    H   -4.44527388471468     -4.87663704672668     -1.84780348798699
  		    H   -3.03219051690256     -3.79648936778372     -1.88232178440118
			28
			Benzoic acid+BMe3
			  C   -4.95707740021042      0.13913934211258     -0.20866798896715
			  C   -5.48734221350600      1.42572166221000     -0.15493888213055
			  C   -3.58402444124992     -0.06182485873534     -0.03349306129321
			  C   -2.74079835782452      1.02773255696244      0.19834957908604
			  C   -3.26768862512076      2.31844570969864      0.24116351979929
			  C   -4.64393265052408      2.52660714956503      0.05832865493339
			  C   -5.26685877739865      3.88169499436564      0.09936371889954
			  O   -4.45823685091425      4.94940829770983     -0.10844685046209
			  H   -5.61563379787458     -0.71176823529104     -0.38522535220425
			  H   -6.55486742741024      1.60595584351539     -0.27877207144767
			  H   -2.59633207233265      3.15187132183259      0.46400578953343
			  H   -3.17069268445410     -1.07039726211421     -0.07087399146985
			  H   -1.67304433522980      0.87194650912994      0.35401050706526
			  O   -6.45793660167577      4.04692669709999      0.30661721068145
			  H   -3.56977160781430      4.63698564873009     -0.36663293797583
			  B   -7.66401672324182      5.88107005680987      0.11971744764121
			  C   -9.03742186896059      5.14360874757397      0.42310548650625
			  H   -9.29547112088480      4.37030427395478     -0.31653800148113
			  H   -9.84654740176550      5.89631687885774      0.38224719449188
			  H   -9.08140511240873      4.69437461514513      1.42679248253933
			  C   -7.30570970717265      6.21661508311084     -1.39246945345987
			  H   -6.25770481551271      6.51070557334422     -1.55059161565962
			  H   -7.92224704421675      7.08404570651741     -1.69459333796718
			  H   -7.55675377111982      5.40657961770274     -2.09484296234757
			  C   -6.99302899462665      6.73518481361802      1.27893361440954
			  H   -7.03711967529954      6.24572100315412      2.26404405242813
			  H   -7.56775619599049      7.67518110349672      1.37844662901264
			  H   -5.95184472525975      7.02542314992275      1.07596861983859
			  15
			  Benzoic acid
			    C   -5.89012931314934      0.88041511938154     -0.09557391533041
			    C   -5.58401990503166      2.23844988471733     -0.04775750292735
			    C   -4.86826500350046     -0.07211727797388     -0.02584719788929
			    C   -3.53848861655246      0.33832171142253      0.09371585659400
			    C   -3.22973042724571      1.69879096589495      0.12820979498848
			    C   -4.24974139533569      2.66002616003064      0.05118613363422
			    C   -3.99042528100434      4.13601126381050      0.09824746438000
			    O   -2.72619476142900      4.54551968382218     -0.23285803278557
			    O   -4.82755153074341      4.95574180267631      0.40419926795589
			    H   -2.21509110120194      3.78018333638014     -0.55881889728942
			    H   -6.36423303848440      2.99850212036297     -0.08667657627907
			    H   -6.92916066205950      0.56105651717902     -0.18373184702501
			    H   -5.10889764902255     -1.13547117775224     -0.05755743960089
			    H   -2.74062119022749     -0.40127486909688      0.16749631891630
			    H   -2.18637475031202      1.99636207004489      0.26088967595812