27
Acyclovir
N    -1.327483617     0.037430478    -1.453428520 
C    -1.943321566    -0.780354177    -0.605826180 
N    -1.077974031    -1.178509006     0.453729096 
C    -0.024044434     0.182597171    -0.992625437 
C     0.143753670    -0.583332008     0.195644051 
C     1.067818204     0.940442957    -1.527194258 
N     1.298518201    -0.698651265     0.923371118 
C     2.327088756     0.020254583     0.437645046 
H    -2.964355094    -1.119125684    -0.663740035 
N     3.500188747     0.020352101     1.165246442 
H     4.368317136     0.262461401     0.733997268 
H     3.550734368    -0.584746034     1.970056890 
C    -1.343368996    -2.183211669     1.475615003 
O    -1.456805802    -3.446498337     0.890025352 
H    -2.359148853    -2.026544680     1.911721423 
H    -0.548601869    -2.149534338     2.256136659 
C    -0.247169194    -4.095308224     0.514344849 
C    -0.112635937    -4.045383819    -1.011649234 
H    -0.402759405    -5.124682481     0.888325312 
H     0.637747446    -3.662798523     1.013508289 
O     1.071888613    -3.376967226    -1.385760533 
H    -0.986678882    -3.556797138    -1.481888016 
H     0.026501926    -5.049807884    -1.453590685 
H     1.033878936    -2.438775244    -1.116306465 
O     1.182683116     1.648120164    -2.489379368 
N     2.277270244     0.784754751    -0.723743465 
H     3.092179313     1.311929940    -1.032911778 
028
Amantidine
C    -1.78025759     1.95644919    -0.69299649   
C    -1.14109701     2.63180679    -1.92079306   
C    -0.99048985     2.33404441     0.57428327   
H    -1.79011780     0.86053034    -0.82350451   
H    -2.83465619     2.26608010    -0.59219146   
C     0.31832458     2.16100556    -2.06400271   
C     0.46884682     1.86374686     0.42925316   
C     1.10984375     2.53852619    -0.79779990   
H     0.78182416     2.61891125    -2.95466141   
H     0.35235447     1.06941895    -2.22350404   
H     0.50776946     0.76594935     0.32523553   
H     1.04039601     2.11075443     1.34096149   
C    -1.02245219     3.85975982     0.76373485   
H    -1.45200761     1.84275149     1.45954697   
C    -1.17305639     4.15937136    -1.74194627   
H    -1.71153403     2.35471041    -2.83524767   
C    -0.37579643     4.54091659    -0.46454385   
H    -2.21423834     4.51195215    -1.66244258   
H    -0.73979779     4.65562857    -2.62553471   
H    -2.05854076     4.21044340     0.90182660   
H    -0.47485864     4.15176078     1.67880327   
C     1.08777954     4.06519958    -0.61472968   
H     2.16288997     2.19457600    -0.90205889   
H     1.57248565     4.56403702    -1.47013635   
H     1.66560464     4.36012896     0.28057494   
N    -0.36617482     6.00220508    -0.23209509   
H    -1.28829842     6.37478228    -0.08426739   
H     0.07872165     6.50798540    -0.97857524   
033
Aminoglutethimide 
C    -0.20701896    -0.86596463    -1.83696919   
C    -0.95418580    -1.78749480    -1.07855977   
C    -0.72284322    -1.89908739     0.30321442   
C     0.74292528    -0.07571050    -1.21004927   
C     0.23660760    -1.09539818     0.90760544   
C     0.98358268    -0.17680414     0.16853915   
H    -0.37389831    -0.77312796    -2.90541839   
H     1.32065752     0.63060552    -1.81431865   
N    -1.96100883    -2.53515786    -1.68321503   
H    -1.29361648    -2.60383352     0.89798104   
H     0.38539649    -1.20613557     1.98142317   
C     2.01544623     0.72728457     0.80256212   
C     3.35090158     0.53451259     0.07090009   
C     2.21842465     0.41889638     2.29791465   
C     1.61626858     2.20933755     0.57773152   
N     4.54937281     0.71857241     0.78781208   
C     4.64100703     1.04708574     2.14955198   
C     3.35768963     1.22768134     2.91024124   
H     2.42526515    -0.66509006     2.42842257   
H     1.27835544     0.62000870     2.85090822   
H     3.10753939     2.31046780     2.95249132   
H     3.51863464     0.93375139     3.97150590   
H     5.42624006     0.59194189     0.27163381   
O     5.73944678     1.18561505     2.63450146   
O     3.45540840     0.27230784    -1.10322380   
C     0.26435381     2.54858874     1.19879625   
H     1.58230963     2.41641008    -0.51274151   
H     2.39762482     2.88052793     0.98145062   
H    -0.51581262     1.85150800     0.86219037   
H     0.29076771     2.50941097     2.29238476   
H    -0.05819243     3.55689967     0.91398325   
H    -1.97437572    -2.60730641    -2.67860524   
H    -2.33679613    -3.31995682    -1.19552695   
034
Aminophenazone 
C    -0.08581912     0.60147719    -1.92334250   
C    -0.56653157    -0.23018390    -0.95066856   
N     0.47775148     1.78818032    -1.34505559   
N     0.06025795     1.78718612     0.03498737   
C     0.10603329     3.06122879    -1.99820341   
C    -0.44614240     0.46442112     0.34930021   
C    -0.00341894     0.37188589    -3.37614113   
N    -1.06344505    -1.54048343    -1.16591110   
H    -0.27624599    -0.67514985    -3.61742377   
H     1.01313600     0.54047880    -3.76569374   
H    -0.69333680     1.01764252    -3.94022763   
H     0.53868815     3.06800441    -3.01263455   
H     0.54424613     3.90463323    -1.43185089   
H    -0.98156923     3.22817371    -2.05904008   
O    -0.72430566     0.13400372     1.46995549   
C    -2.46935624    -1.64368442    -0.70500821   
C    -0.20491868    -2.53828978    -0.48154309   
H    -3.08060494    -0.90270168    -1.24465179   
H    -2.59838306    -1.47782631     0.37755976   
H    -2.85021719    -2.64503625    -0.95981522   
H     0.82922338    -2.43600892    -0.84856282   
H    -0.55909328    -3.54661374    -0.74693138   
H    -0.19483352    -2.44095567     0.61653387   
C     0.93204166     2.45426569     0.94612831   
C     0.43484163     2.67561796     2.24041445   
C     2.20236818     2.91686335     0.58254920   
C     2.96450787     3.61757167     1.51313043   
H     2.59791227     2.71803639    -0.41174946   
C     2.47499021     3.84816868     2.79678864   
C     1.21467480     3.37136273     3.15706020   
H    -0.54829427     2.29453230     2.52226866   
H     0.83578522     3.54260549     4.16396104   
H     3.95216088     3.98058811     1.23440251   
H     3.07605665     4.39467990     3.51889966   
021
Aspirin
C    -3.73795821     1.51877395     0.04905597   
C    -4.80362837     0.61220562    -0.02610040   
C    -2.44600414     0.99330527     0.14852080   
C    -4.57620534    -0.75980014    -0.00223087   
C    -3.27445387    -1.25408858     0.09381472   
C    -2.19584767    -0.37825834     0.16981846   
H    -5.82604453     0.99994505    -0.11107544   
H    -5.41602373    -1.45040207    -0.06310634   
H    -1.17542288    -0.75237247     0.23351893   
H    -3.09910480    -2.33078433     0.10725127   
C    -4.09339085     2.95497652    -0.00246167   
O    -5.16503033     3.37559001    -0.35432535   
O    -3.17008179     3.86779678     0.39458833   
H    -2.29396546     3.47219642     0.61144268   
O    -1.41384680     1.88541559     0.31619215   
C    -0.27611982     1.79723776    -0.47178945   
O    -0.12555833     0.91603839    -1.26218401   
C     0.59929298     2.94467678    -0.12909586   
H     0.34591598     3.83025666    -0.74010519   
H     1.65762236     2.70298549    -0.32857117   
H     0.51698679     3.24741017     0.92836395   
014
Benzaldehyde
C    -0.44009628    -1.21422043    -1.25032057   
C    -1.27747728    -0.70487161    -0.25943952   
C     0.88441739    -0.78386393    -1.34078499   
C     1.37378002     0.15698679    -0.43888454   
C     0.53463352     0.66693950     0.55408087   
C    -0.79020733     0.23711662     0.64437028   
H    -0.81982262    -1.95101773    -1.95730777   
H    -2.31031590    -1.04158628    -0.19094496   
H     1.53368814    -1.18438876    -2.11668332   
H     2.40797331     0.49157308    -0.51083282   
H    -1.43622072     0.64523213     1.42674061   
C     1.04480677     1.66675081     1.51730014   
O     0.34504784     2.13177116     2.38564445   
H     2.09314838     1.98006504     1.42078254   
023
Benzocaine
C    -3.25893039     1.23295669     0.16673684   
C    -4.51168595     0.67315000    -0.11808644   
C    -2.17467336     0.40592723     0.48134108   
C    -4.68926718    -0.69895103    -0.09151652   
C    -3.59356692    -1.53329240     0.22682447   
C    -2.32968781    -0.96958970     0.51425036   
H    -5.34978373     1.33542468    -0.36232695   
H    -5.65873452    -1.13136259    -0.31217040   
H    -1.48969616    -1.60994079     0.75846059   
N    -3.75833465    -2.90019364     0.25841844   
C    -3.13125708     2.68941926     0.12372656   
O    -3.99992104     3.49172752    -0.12728628   
O    -1.86245195     3.08524566     0.41061737   
H    -1.19969311     0.85054885     0.70233571   
C    -1.62955096     4.50131126     0.39698102   
C    -0.15245982     4.63527852     0.73271939   
H    -2.28789492     4.97148428     1.14846511   
H    -1.88180956     4.88952121    -0.60551953   
H     0.07499201     4.19185731     1.71093670   
H     0.15255373     5.68697388     0.75777386   
H     0.47231969     4.11747937    -0.00670548   
H    -4.63679070    -3.31857891     0.05521464   
H    -3.00109720    -3.50599306     0.47592988   
027
Brevicomin
C     5.04006816     2.70151980    -2.29280370   
C     4.26075875     1.39332912    -2.37518760   
H     6.07746235     2.56244824    -2.62050698   
H     5.07185050     3.09208352    -1.26955824   
H     4.59818514     3.47577189    -2.93083490   
C     2.81678903     1.58355784    -1.91288740   
H     4.74851794     0.60153392    -1.77362978   
H     4.25769584     1.00525715    -3.41442500   
O     2.08508341     0.42155165    -2.31373912   
C     2.66794441     1.58952179    -0.36091692   
H     2.32243121     2.43655586    -2.41272074   
C     1.57912892    -0.21260988    -1.13315970   
C     1.42071566     2.36867786     0.08870491   
C     0.17090384     0.35407101    -0.86263343   
C     0.23579962     1.40010878     0.26024622   
H    -0.53011003    -0.45311743    -0.59344637   
H    -0.22049673     0.80603305    -1.79425537   
H     1.16794079     3.15979965    -0.63858143   
H     1.61649679     2.88699954     1.04433072   
H     0.33784968     0.87764730     1.23345304   
H    -0.71167358     1.96527502     0.30796227   
O     2.45648430     0.20426735    -0.09105659   
H     3.58345329     1.85675559     0.18812360   
C     1.69601687    -1.70984103    -1.29634739   
H     1.07533207    -2.06587974    -2.12777771   
H     1.39813480    -2.23377116    -0.38005519   
H     2.73591196    -1.99395724    -1.51703986   
25
Carvone
C    2.718064423    -0.628193623    -2.084209411
C    2.631281095     0.605695686    -1.571920977
C    1.939479261    -1.751166778    -1.508909658
C    1.302298374    -1.528885935    -0.159989308
C    0.759353243    -0.105990372     0.018836185
H    2.059350626    -1.749864842     0.621696155
H    0.489971397    -2.269891713    -0.000148080
C    1.797015514     0.961013261    -0.389354950
H    0.558188733     0.031631834     1.116889462
C   -0.541059405     0.100192843    -0.723530474
H    2.474209054     1.157975840     0.472207147
H    1.271946999     1.924649591    -0.570811782
C    3.571407155    -0.973352203    -3.250798206
H    3.196080155     1.437318566    -1.996536511
H    3.948882170    -0.093641249    -3.785182629
H    3.018487518    -1.593248699    -3.978198235
H    4.441509459    -1.572943671    -2.939429519
O    1.829872416    -2.812373293    -2.075841491
C   -1.625994861     0.535858463    -0.076557581
C   -0.569786972    -0.193509129    -2.183577617
H   -1.655994758     0.755493275     0.976696788
H   -2.576316405     0.705732304    -0.555305263
H    0.253458267     0.303899500    -2.716936839
H   -1.504617313     0.128582613    -2.661235625
H   -0.471383195    -1.274658112    -2.375695438
018
Cinnamaldehyde
C    -0.39850037    -1.27596397    -1.34398434  
C    -1.29074052    -0.81139665    -0.38018143  
C     0.91046531    -0.79535592    -1.36737026  
C     1.32463877     0.14575866    -0.43034911  
C     0.43271141     0.61874776     0.54303290  
C    -0.87860838     0.13110829     0.55885382  
H    -0.72149257    -2.01257674    -2.07770245  
H    -2.31329392    -1.18540835    -0.35991236  
H     1.60864365    -1.15742674    -2.12013946  
H     2.34872548     0.51528481    -0.45592982  
H    -1.58644495     0.48672303     1.30753399  
C     0.90676618     1.60673027     1.50809179  
C     0.16374460     2.14247541     2.48680980  
H     1.95616683     1.90291806     1.38390944  
H    -0.88179331     1.88622809     2.65702358  
C     0.71912693     3.13873219     3.42330552  
O     0.04505154     3.62216541     4.30223018  
H     1.77002300     3.43518140     3.30340339  
031
Dexmedetomidine 
N     0.05839721     3.73421532    -1.33321793  
C     0.70423979     2.64718559    -1.78292817  
C    -0.10157290     3.57678649     0.03943153  
N     0.97376178     1.77553282    -0.72648968  
C     0.46490274     2.36157294     0.43281773  
H     0.98258771     2.45445754    -2.80323691  
H     0.54654987     1.91422721     1.39929026  
C    -0.77419885     4.61547570     0.86735384  
C     0.16719940     5.02980587     1.97500001  
C    -2.12476628     4.08650992     1.37137086  
H    -0.99723456     5.51252595     0.21991085  
C     0.09770260     4.40287403     3.21949347  
C     1.13222343     6.02359959     1.74569188  
C     0.96601569     4.76742075     4.24370368  
H    -0.63686037     3.62102180     3.39920398  
C     1.99488493     6.39833156     2.78649688  
C     1.23720025     6.67600825     0.40738122  
C     1.90883485     5.76654328     4.02868723  
H     0.90539450     4.27290811     5.20998855  
H     2.58213852     6.05478481     4.83217383  
C     3.01940622     7.46935846     2.59885944  
H     1.11444108     5.95022905    -0.41589243  
H     2.20706787     7.15765518     0.23527598  
H     0.46097153     7.44470441     0.28078780  
H     2.56552587     8.39910269     2.22620407  
H     3.78923679     7.16003940     1.87607037  
H     3.54089700     7.72199894     3.53123422  
H    -2.02997111     3.11332465     1.86379180  
H    -2.82114667     3.95721557     0.53304008  
H    -2.57943193     4.78650690     2.08162039  
H     1.44520220     0.90251329    -0.77161386  
012
Desflurane
C    -2.94494831     2.02778479    -0.85021426  
C    -1.97038764     0.82743393    -0.60731991  
F    -2.89107425     2.94873763     0.09864606  
F    -4.21378574     1.63972163    -0.92469525  
F    -2.68590997     2.65082691    -1.99341485  
O    -0.73384023     1.46973083    -0.53588720  
H    -2.00082454     0.04849766    -1.41374146  
F    -2.24708824     0.29194856     0.59196421  
C     0.37305012     0.64903871    -0.23581143  
F     0.36458310     0.42296301     1.08101767  
F     1.41685530     1.46056652    -0.41664184  
H     0.41520926    -0.28936525    -0.85487497  
035
Diethylcarbamazine 
N     1.09261316     0.59173027     3.23508465  
C     0.56586473     0.47151459     4.61436360  
C     2.22784627     1.53667457     3.17945716  
C     0.24384086     1.84509253     5.24928777  
H     1.33257758    -0.07111315     5.20790330  
H    -0.34787755    -0.16364917     4.60226278  
C     1.88834511     2.90385143     3.82609324  
H     2.54689904     1.68784430     2.12684305  
H     3.08120466     1.05700688     3.70771300  
N     1.36583654     2.80371213     5.20224172  
H    -0.08858821     1.71811476     6.29873284  
H    -0.61191135     2.31274138     4.70223372  
H     1.10806631     3.42175642     3.22050749  
H     2.77982950     3.56289740     3.81766645  
C     2.42577746     2.46748821     6.17471294  
C     0.05733432     0.81929644     2.26848035  
N     0.40884106     0.75587045     0.91932261  
C     1.51824005    -0.09838045     0.46112372  
C     2.45488820     0.70383081    -0.45160187  
H     1.12172691    -0.98632534    -0.08268603  
H     2.08328569    -0.50376375     1.33206565  
H     2.76309867     1.64679174     0.01596541  
H     1.96997872     0.96355523    -1.39922671  
H     3.35860795     0.13054654    -0.68269035  
C    -0.71284491     0.89885100    -0.03072342  
C    -1.61889162    -0.33486003    -0.09595089  
H    -0.28486506     1.12736049    -1.03125794  
H    -1.31299148     1.78920862     0.27968819  
H    -1.07355244    -1.23482767    -0.39245997  
H    -2.43497719    -0.18412924    -0.81013462  
H    -2.07620013    -0.52985864     0.88636139  
O    -1.08835895     1.05466206     2.60857724  
H     1.99292270     2.47956125     7.18905861  
H     3.20060245     3.25108753     6.14499467  
H     2.90850544     1.49307583     6.01481876  
022
Dopamine 
C     1.16021588     0.51973209    -2.03545218  
C    -0.10173873     0.46982091    -1.43360802  
C    -0.24591065     0.06871548    -0.10779162  
C     2.27389621     0.16328930    -1.29353354  
C     2.14028436    -0.24727970     0.04858371  
C     0.88493468    -0.29372071     0.64026514  
O     3.19909068    -0.60956286     0.81340832  
H     0.79626795    -0.61161023     1.67720399  
H    -0.96787878     0.75307443    -2.02734953  
H     1.25731138     0.83630105    -3.07005655  
O     3.55351458     0.18512815    -1.76863609  
C    -1.57110194     0.00001373     0.58706871  
C    -2.77800385     0.39053976    -0.29166150  
H    -1.54422314     0.65750085     1.48294237  
H    -1.72284585    -1.02938114     0.97788816  
H    -2.66030595     1.43101947    -0.66908460  
N    -4.06813151     0.30981607     0.41460451  
H    -2.83545573    -0.27146601    -1.18458614  
H    -4.11199587     0.93496990     1.20151011  
H    -4.27383324    -0.62376875     0.72767182  
H     3.57949637     0.39718202    -2.73163315  
H     4.04654558    -0.55072397     0.29604108  
026
Epinephrine
C     0.10673727     0.46824818     0.31506167  
C     1.17237809     0.38889065    -0.59030440  
C     1.10114165     1.09353860    -1.78375997  
C    -1.01136856     1.23979742     0.02612468  
C    -1.08637847     1.95644161    -1.17225039  
C    -0.03468156     1.88478928    -2.07634926  
H     2.04168593    -0.22168739    -0.36003791  
O    -0.02033131     2.54375054    -3.26229327  
O     2.08152910     1.07641412    -2.72197314  
H    -1.83967766     1.28404384     0.73555684  
H    -1.96314559     2.55950196    -1.39013726  
C     0.17785366    -0.30562853     1.60211599  
C    -0.50549648    -1.68145643     1.44259698  
O    -0.57513013     0.33863345     2.61972470  
H     1.22386976    -0.41513304     1.97450605  
N    -0.09060403    -2.53324296     2.58093113  
H    -0.16975481    -2.16524408     0.49986090  
H    -1.60590393    -1.54053982     1.37352800  
C    -0.81683278    -3.81902489     2.57911658  
H    -1.91031826    -3.72587623     2.65709903  
H    -0.45628755    -4.42580603     3.42668069  
H    -0.57887651    -4.37273784     1.65573882  
H    -0.25008907    -2.03239830     3.45823282  
H    -0.25680716     1.25176482     2.75798486  
H     2.83688410     0.50010353    -2.44129091  
H    -0.84946817     3.07034611    -3.39072457  
031
Felbamate 
C    -1.56672209    -0.43301172     1.70463579  
C    -0.49324224    -1.04759107     1.06395585  
C    -2.48856329     0.30830029     0.96800059  
C    -2.33187236     0.43990075    -0.41090519  
C    -1.25837339    -0.17141184    -1.05394241  
C    -0.33850047    -0.92176139    -0.31775764  
H    -1.68491293    -0.53227644     2.78193626  
H     0.22537852    -1.62351258     1.64482366  
H    -3.32905056     0.78336381     1.46871084  
H    -3.05034915     1.02178862    -0.98560815  
H    -1.13986035    -0.06075775    -2.13057358  
C     0.82472503    -1.58665247    -0.99253954  
C     1.78580965    -0.52357594    -1.54875424  
C     0.31950579    -2.53336330    -2.09308946  
H     1.40602192    -2.20937584    -0.25514613  
O     3.10264454    -1.06232714    -1.36440212  
H     1.78526444     0.40237768    -0.94437623  
H     1.58852436    -0.27947752    -2.60859733  
O     1.52609202    -3.15576552    -2.54042747  
H    -0.13743701    -2.01430179    -2.95275380  
H    -0.38407386    -3.29297377    -1.70527500  
C     3.92479903    -1.00527967    -2.45096714  
N     5.09104423    -1.69470168    -2.18830483  
C     1.37125841    -4.26342772    -3.32508428  
N     2.62306717    -4.71704276    -3.67117161  
H     5.28352350    -2.06577193    -1.28212733  
H     5.85326618    -1.61819517    -2.83318990  
H     3.43072106    -4.18249972    -3.42375481  
H     2.72437080    -5.48747736    -4.29711883  
O     0.31170003    -4.75823566    -3.63271748  
O     3.67961216    -0.43838088    -3.49146313  
037
Fencamfamine 
C    -1.24660739     0.01655066     0.97389656  
C    -0.02057104    -0.63784435     0.91348082  
C    -1.81981851     0.53728395    -0.18564179  
C    -1.16602907     0.38633094    -1.40585195  
C     0.06303898    -0.26799239    -1.46772218  
C     0.65524342    -0.76603131    -0.30535437  
H    -1.76024018     0.11755692     1.92742294  
H    -1.61544548     0.77782329    -2.31566199  
H     0.55538299    -0.39038328    -2.42977520  
H    -2.77532082     1.05207473    -0.13800888  
C     1.96211206    -1.49118009    -0.34015507  
H     0.41433081    -1.06720117     1.81853440  
C     2.89890331    -1.14984966     0.88264327  
C     2.88966745    -1.20400875    -1.55606436  
H     1.72574012    -2.58660601    -0.32401995  
C     4.29262238    -0.89390710     0.20811593  
N     2.86609416    -2.26259301     1.83878481  
H     2.54676553    -0.22571365     1.39575334  
C     4.23019266    -1.80556213    -1.04362481  
H     4.17914518    -2.87418816    -0.81664252  
H     5.06646856    -1.65719988    -1.73490937  
C     3.22977648     0.30950390    -1.61247445  
H     2.51864478    -1.61319439    -2.49922992  
C     4.21888344     0.51387588    -0.43186667  
H     2.33421983     0.93731138    -1.50132906  
H     3.68924802     0.57516504    -2.57414280  
H     5.14464225    -1.04742301     0.87104771  
H     3.86629594     1.27656728     0.27497108  
H     5.20621149     0.84272078    -0.78536220  
C     3.46267892    -1.90990664     3.14919698  
H     3.29199210    -3.10248534     1.45331922  
H     2.80592170    -1.14463096     3.62161071  
H     4.47276411    -1.45732065     3.05431465  
C     3.52415864    -3.16353313     4.02733480  
H     2.54153092    -3.65319096     4.07530772  
H     3.82065669    -2.91305511     5.05070147  
H     4.23886021    -3.89766145     3.64224786  
012
Fluorouracil
C    -1.73005690     2.96688938    -1.11456156  
C    -0.54292500     3.60279660    -1.28064834  
C    -1.84656546     1.58812602    -0.63972881  
N    -0.59523010     0.97339597    -0.36684739  
N     0.63384558     2.93218188    -0.99203869  
C     0.64412690     1.59714280    -0.52614326  
F    -2.87409534     3.56951113    -1.37779707  
H    -0.44996777     4.63717723    -1.63664032  
O    -2.85382768     0.95353212    -0.46597265  
H    -0.59282704     0.00561182    -0.02946742  
H     1.53352190     3.39097926    -1.10995950  
O     1.69456100     1.04680196    -0.28501537  
024
Frontalin NMR
C     2.81108683     2.89056320     0.28835813  
C     4.21244498     2.29885550     0.05708494  
C     1.86345835     1.88365266     0.95882614  
H     2.37593452     3.21129031    -0.67892001  
H     2.88653923     3.80453369     0.90522972  
C     4.10358842     0.86635609    -0.49162385  
H     4.76870683     2.27169779     1.01408140  
H     4.79551200     2.93748289    -0.62626849  
C     2.03822103     0.49328263     0.32467356  
H     2.08012034     1.81249983     2.04043884  
H     0.81609502     2.21710348     0.85996547  
O     3.39511411     0.10211227     0.49481419  
C     5.43817545     0.18767554    -0.71005622  
H     6.00736158     0.66300227    -1.51555727  
H     5.30415648    -0.87393907    -0.96303711  
H     6.05012554     0.21354478     0.20202932  
C     3.12299343     0.78060408    -1.69517885  
C     1.14240100    -0.60205035     0.85772443  
H     1.39746815    -1.56677187     0.39402014  
H     0.08959405    -0.39614403     0.62837257  
H     1.25363748    -0.71718878     1.94206525  
O     1.84319026     0.59279675    -1.09150201  
H     3.29971611    -0.09667898    -2.33400287  
H     3.06259165     1.69457306    -2.29837698  
016
GABA 
N    -3.33682601     2.21087684    -0.95497512  
C    -2.12362955     1.45742557    -0.59723977  
C    -0.82113469     2.26102066    -0.78507752  
H    -2.10089101     0.53203071    -1.21464870  
H    -2.22582805     1.12584042     0.45996939  
C     0.39411710     1.41825175    -0.39429492  
H    -0.85111703     3.19003305    -0.18161964  
H    -0.72697994     2.60227041    -1.83525019  
C     1.65310281     2.21772429    -0.58666469  
H     0.43175993     0.49236034    -1.00573039  
H     0.30799101     1.08753376     0.66195880  
O     2.81334302     1.57156224    -0.26590984  
H    -3.34297943     2.48474630    -1.92348242  
H    -3.45806587     3.03059954    -0.38365692  
H     2.71401672     0.65420249     0.05630057  
O     1.74532533     3.34312055    -0.98514404  
029
Gabapentin 
C    -0.72230387     1.10662534    -0.27491362  
C     0.33617832     2.22541333    -0.40460392  
C    -2.13839431     1.72441971    -0.28637285  
C    -0.54650813     0.40981787     1.10722593  
C    -0.55482999     0.10358389    -1.43168299  
C    -2.37256078     2.62957485    -1.50104642  
H    -2.29797866     2.30830070     0.63946139  
H    -2.90174797     0.91970775    -0.27927178  
C    -1.31346380     3.73399668    -1.57312626  
H    -3.38416736     3.07433405    -1.44426896  
H    -2.36657198     2.02917515    -2.43153634  
C     0.09152166     3.12383803    -1.62352554  
H    -1.40439162     4.40439432    -0.69837156  
H    -1.48492415     4.36935874    -2.46135496  
H     0.85254139     3.92584525    -1.65506358  
H     0.22316660     2.54978433    -2.55956617  
H     1.34979273     1.79077497    -0.46446730  
H     0.32367797     2.84968885     0.50971211  
H    -0.53023279     1.18004627     1.90663719  
N     0.65082469    -0.46715339     1.14290052  
H    -1.43157686    -0.23862256     1.31281364  
H     0.83163533    -0.79755008     2.08024371  
H     1.47492832     0.00942119     0.81055905  
H    -0.74366008     0.62110975    -2.39837418  
C    -1.49342920    -1.07121396    -1.32336833  
H     0.49386126    -0.25152434    -1.48576065  
O    -2.54187672    -1.18419588    -1.90129920  
O    -1.08184270    -2.09069348    -0.53459157  
H    -0.28328203    -1.86750920     0.02895587  
019
Glutamate 
C    -2.68247897     3.03403777    -0.76580544  
O    -2.75830291     2.36375759     0.22523608  
C    -1.42847016     3.56498624    -1.39834571  
O    -3.84975611     3.37902763    -1.38136487  
C    -0.22397662     2.72639241    -0.96194804  
H    -1.29257755     4.62997286    -1.11005594  
H    -1.49048924     3.57611811    -2.50952958  
C     1.08253019     3.39052629    -1.43330812  
H    -0.30978425     1.69859304    -1.37392102  
H    -0.23117257     2.59934223     0.14064385  
C     2.28271669     2.58916140    -0.91773496  
H     1.15085831     4.43592514    -1.02243487  
N     1.09313528     3.48615975    -2.90018268  
H    -3.75476914     3.90995943    -2.19855398  
O     3.13156976     2.11020402    -1.61490116  
O     2.40037794     2.45063734     0.42755121  
H     1.64592480     2.79603457     0.95413118  
H     1.06597142     2.57562078    -3.33930970  
H     1.90971898     3.97564458    -3.24004673  
034
Guanadrel 
C    -0.26955841     0.20240302     1.29415655  
C    -1.02051093    -1.03380189     0.76576925  
O     1.09383936    -0.18340258     1.39095955  
H    -0.56742047     0.49341995     2.31468586  
H    -0.31052936     1.07609475     0.62484659  
O    -0.01385455    -2.02816519     0.61983344  
C     1.27563384    -1.45073120     0.77228710  
C     1.93312529    -1.24191791    -0.59476473  
C     2.06872907    -2.33130719     1.73727159  
C     2.42476880    -3.65779136     1.06178498  
H     1.47550817    -2.50532965     2.65568885  
H     2.97931211    -1.79049025     2.05911949  
C     2.31426821    -2.58550066    -1.21989032  
H     2.82899331    -0.60305188    -0.46467451  
H     1.25596829    -0.67874126    -1.26181997  
C     3.17204536    -3.41492444    -0.25570716  
H     2.85958826    -2.41837327    -2.16781541  
H     1.40182669    -3.14850058    -1.49557665  
H     1.50181709    -4.23976696     0.87298040  
H     3.04050371    -4.27438095     1.74250805  
H     4.12825120    -2.89543606    -0.05785204  
H     3.43923728    -4.38050258    -0.72309113  
C    -1.69128720    -0.79993888    -0.60318839  
H    -1.73413097    -1.46474077     1.50008832  
N    -2.77495569    -1.72354049    -0.87125451  
H    -0.92280537    -0.80916710    -1.40940607  
H    -2.16238270     0.21505550    -0.62191934  
C    -2.59339027    -2.99405130    -1.07731600  
N    -3.74833441    -3.81153039    -1.19726404  
N    -1.37467091    -3.69156852    -1.22635082  
H    -0.58158749    -3.24429378    -0.77603678  
H    -1.39358546    -4.68327822    -1.05785380  
H    -4.61948479    -3.29678633    -1.16778267  
H    -3.73102688    -4.47711146    -1.95156752  
026
Levetiracetam NMR
N    -1.49300560    -0.61094965    -0.54100240  
C    -1.63396167    -1.15727434     0.82043615  
C    -0.18902752    -1.49980478     1.27100998  
H    -2.27729020    -2.06084659     0.79317488  
H    -2.11479840    -0.41960694     1.49811755  
C     0.73438904    -1.07777749     0.11469542  
H    -0.08997225    -2.57513354     1.49095441  
H     0.06665128    -0.96760272     2.20232982  
C    -0.16717948    -0.40857122    -0.89790984  
H     1.25409887    -1.93852424    -0.34569651  
H     1.52934440    -0.38239298     0.44090050  
C    -2.58267261     0.09856313    -1.19822717  
C    -2.64274450     1.54695718    -0.65850629  
C    -3.93579377    -0.59826466    -0.98169346  
H    -2.35129372     0.12202560    -2.30414020  
N    -1.72776885     2.41456965    -1.21082868  
H    -4.27507037    -0.45870330     0.06594426  
H    -3.82402108    -1.68886821    -1.13663489  
C    -4.98066904    -0.03236835    -1.94018343  
H    -5.13836775     1.04177976    -1.76513329  
H    -5.95050301    -0.52402913    -1.79952941  
H    -4.69294689    -0.16465798    -2.98866643  
O    -3.43569106     1.91880607     0.17965369  
O     0.16142253     0.20415571    -1.89048803  
H    -0.99124546     2.07996728    -1.80943985  
H    -1.67200460     3.36147280    -0.89429625  
024
L_tyrosine
C    -2.73776883     2.00201879    -0.00500987  
C    -3.95564874     1.59877440     0.54256172  
C    -1.77376814     1.04511525    -0.34912718  
C    -4.21947591     0.24917653     0.76628202  
C    -3.23902552    -0.68203186     0.42370775  
C    -2.01181197    -0.30433767    -0.13606944  
H    -4.71498946     2.33890926     0.79271528  
H    -5.16693840    -0.06564036     1.19003088  
H    -1.27883938    -1.06508931    -0.39547252  
O    -3.40312541    -2.01727368     0.60436351  
H    -0.82954381     1.36345888    -0.79276268  
H    -4.28552356    -2.23739682     0.99068968  
C    -2.45101153     3.45302819    -0.22012753  
C    -1.50893599     3.98136310     0.87863833  
H    -3.38202095     4.05442798    -0.25480869  
H    -1.98726603     3.62142540    -1.22023652  
C    -1.13353933     5.43507843     0.56036552  
H    -0.55412286     3.38605046     0.87225196  
N    -2.08147737     3.94486628     2.23822467  
O    -0.99932080     5.86702761    -0.55203655  
O    -0.90090010     6.24641113     1.61352880  
H    -1.08755438     5.80716792     2.49256879  
H    -1.95143157     3.04252241     2.67334148  
H    -3.07040549     4.15314907     2.23643606  
034
Memantin 
C    -2.40725702    -3.28945527     0.90261971  
C    -2.18658794    -2.97623098    -0.59224796  
C    -1.94730968    -2.09584614     1.75807479  
H    -1.84915428    -4.19829328     1.18644675  
H    -3.47185719    -3.50787680     1.09349805  
C    -0.68866207    -2.70173536    -0.83834076  
C    -0.45244149    -1.82896678     1.50926262  
C    -0.22093708    -1.50666918     0.01804139  
H     0.14603309    -2.70703629     1.80633533  
H    -0.10647837    -0.98979728     2.13744566  
H    -0.51039203    -2.49560697    -1.90740162  
H    -0.09390404    -3.59865939    -0.59459739  
C    -1.03750401    -0.25724863    -0.36503601  
C    -2.76368190    -0.84836939     1.38431003  
H    -2.10589805    -2.33033673     2.83466929  
C    -3.00180982    -1.72464290    -0.97392009  
C    -2.53770319    -0.52261644    -0.10935789  
H    -2.46019010     0.01750070     2.00138913  
H    -3.83477111    -1.01109543     1.58919197  
H    -4.07743073    -1.91113088    -0.82302350  
H    -2.87025947    -1.49794075    -2.04436943  
H    -0.86519425     0.00648816    -1.42154378  
H    -0.71161670     0.61839691     0.22600361  
C     1.26983382    -1.24364828    -0.23084782  
H     1.87752780    -2.11628733     0.02964975  
H     1.62979513    -0.39927795     0.36666635  
H     1.46312162    -1.00880878    -1.28277746  
C    -2.64082248    -4.16851990    -1.44422660  
H    -2.07712341    -5.07363712    -1.19433479  
H    -2.49542043    -3.97482809    -2.51207386  
H    -3.70235614    -4.38819834    -1.28980283  
N    -3.28662617     0.71256490    -0.43231367  
H    -4.27216960     0.62153720    -0.25479831  
H    -3.14887315     1.00711224    -1.38386066  
021
Menadione
C    -0.10905479    -1.70554960     0.65746792  
C     0.78650961    -2.58054592     0.03824884  
C    -0.15103119    -0.36899068     0.26970428  
C     0.70206278     0.09508461    -0.73773638  
C     1.59354288    -0.77768592    -1.35393340  
C     1.63445544    -2.11846382    -0.96362280  
H     0.81827031    -3.62619129     0.34297036  
H     2.33308725    -2.80095106    -1.44698082  
H    -0.77807610    -2.06290623     1.44517514  
H     2.25707884    -0.40773689    -2.14082954  
C    -1.10580296     0.54846741     0.93454556  
C     0.66521938     1.51911496    -1.15894850  
C    -0.29480129     2.40832175    -0.47393645  
C    -1.11589371     1.97715954     0.49107350  
H    -0.28176937     3.44513253    -0.81701917  
C    -2.08773502     2.84619982     1.19500307  
H    -2.07034285     3.88847655     0.85067780  
H    -1.90173486     2.85197366     2.28347414  
H    -3.11931232     2.47200142     1.07149223  
O    -1.85123438     0.16232730     1.80356239  
O     1.39410483     1.93457025    -2.02992037  
031
Menthol 
C     0.44696872    -0.06889021    -0.30945966  
C    -0.64295762     0.78345878     0.35936966  
C     1.44990664     0.86038290    -1.00184481  
C    -0.17401666    -1.03371662    -1.32411719  
H     0.97768151    -0.66156082     0.47400463  
C     2.07255343     1.84485237     0.00365074  
H     0.95820669     1.41717734    -1.81941238  
H     2.25698167     0.27628574    -1.48284801  
C     1.00451826     2.69119895     0.73176096  
O     2.97837569     2.65472268    -0.71893960  
H     2.74347561     1.32849058     0.72459040  
C    -0.01607899     1.73613317     1.38183760  
H     0.48322663     3.33173807    -0.01407723  
C     1.63365884     3.59889971     1.81880905  
H    -0.81843524     2.32005691     1.87144737  
H     0.47298877     1.15732117     2.18772621  
H    -1.38578903     0.13238981     0.85495218  
H    -1.20235044     1.35538546    -0.40325867  
H    -0.71165497    -0.49839488    -2.11405135  
H    -0.88609771    -1.71264091    -0.84289607  
H     0.59226294    -1.64993652    -1.80722305  
H     2.51060569     3.27260571    -1.30958732  
H     2.14901503     2.94862184     2.56589521  
C     0.54986174     4.41690753     2.54000818  
C     2.66057694     4.57238651     1.22903139  
H    -0.11245247     3.78305954     3.13718901  
H    -0.06732857     4.97543632     1.82905841  
H     0.99873532     5.14411394     3.22604323  
H     3.55484656     4.04336595     0.86982733  
H     2.99894146     5.29566047     1.97835910  
H     2.24941852     5.13484161     0.38655179  
025
Metaraminol 
C    -3.20950144    -0.10427493    -0.41880831  
C    -3.37612083    -1.01802469     0.62306724  
C    -2.72812990    -2.25665879     0.64777757  
C    -1.89562476    -2.58009088    -0.41794658  
C    -1.71438800    -1.68891520    -1.47559686  
C    -2.36708239    -0.45310713    -1.47066203  
H    -3.72518602     0.85380426    -0.41925502  
H    -1.38093174    -3.54057693    -0.42743351  
O    -4.17812414    -0.75828614     1.68908752  
H    -2.88389770    -2.93549793     1.48063922  
H    -1.06649526    -1.96085635    -2.30401600  
C    -2.14136601     0.49591456    -2.61612771  
C    -0.72366097     1.13847378    -2.53047373  
O    -3.12383348     1.51201075    -2.51057397  
H    -2.27015569    -0.01777217    -3.59903431  
C    -0.57384163     1.95896403    -1.24568523  
H    -0.62733439     1.31474308    -0.35834404  
H    -1.38543082     2.69241448    -1.14611814  
H     0.37915983     2.49296087    -1.20998981  
N    -0.54986400     1.94436563    -3.75843413  
H     0.03567441     0.31413374    -2.54532675  
H    -4.62549886     0.11907778     1.61052956  
H    -3.20204873     1.98574482    -3.36276539  
H    -1.03271279     2.82699948    -3.69792155  
H     0.42103393     2.12841164    -3.95267374  
030
Mexiletine 
C    -2.57047283     0.12962642    -0.53252977  
C    -2.76466070    -0.72462937     0.55415320  
C    -2.53841723    -2.09301230     0.42268829  
C    -2.12156736    -2.62843580    -0.79366227  
C    -1.91871064    -1.79751704    -1.89726736  
C    -2.14453980    -0.42527520    -1.74481456  
C    -2.81049647     1.59243467    -0.40417057  
H    -1.95409235    -3.69892576    -0.88674556  
H    -2.69177076    -2.74966062     1.27701048  
C    -1.47554434    -2.36288311    -3.20068621  
O    -2.05157332     0.38787270    -2.85177677  
C    -0.74929007     0.96593434    -2.99508850  
C    -0.91138728     1.91595011    -4.20351376  
H    -0.01407120     0.16693400    -3.17451058  
H    -0.47981897     1.52178750    -2.07989301  
C    -1.16374460     1.11087663    -5.48551834  
H    -0.32825981     0.44734983    -5.72639955  
H    -1.33715518     1.76376914    -6.34569450  
H    -2.05629553     0.47920448    -5.36767070  
N     0.30533070     2.75149217    -4.25946761  
H    -1.78587703     2.59251624    -4.00874593  
H     0.20380339     3.52078849    -4.90014528  
H     1.12105762     2.22163123    -4.51827437  
H    -2.02440564    -3.28095401    -3.45434007  
H    -0.40508998    -2.61372245    -3.18184667  
H    -1.63351133    -1.65739038    -4.03205698  
H    -3.69383586     1.81234379     0.21080190  
H    -2.97480154     2.06978413    -1.38417357  
H    -1.95036552     2.09679060     0.06102364  
H    -3.09603354    -0.31886115     1.50717099  
014
Niacin 
C     1.22168155    -0.25167522    -0.02251483  
C     1.04760720     1.12750187     0.05435869  
C     0.08504961    -1.07024769    -0.07087197  
C    -0.25089604     1.64139759     0.08035784  
C    -1.33985254     0.75182317     0.02794834  
N    -1.16973792    -0.57837406    -0.04623623  
H    -2.38008690     1.11384993     0.04586472  
H     2.21645165    -0.68791749    -0.04473398  
H     0.16275998    -2.16358098    -0.13182710  
H     1.90971358     1.80025695     0.09393345  
C    -0.52483304     3.07774391     0.16066950  
O     0.62307856     3.80599550     0.20068533  
H     0.46128860     4.78232374     0.25529963  
O    -1.59834277     3.62329768     0.19168949  
020
Paracetamol 
C    -4.22351266     2.57920856     0.00000732  
C    -5.26847146     1.62207565     0.00005525  
C    -2.89583839     2.14372206    -0.00000642  
C    -2.60204002     0.77935253    -0.00003934  
C    -3.64630205    -0.13819304    -0.00001387  
C    -4.98771163     0.26893700     0.00005820  
N    -4.63443782     3.92754877    -0.00002110  
H    -6.30721949     1.95241200     0.00010088  
O    -3.45222012    -1.48475798    -0.00005086  
H    -5.77827347    -0.48018227     0.00008626  
H    -2.06442677     2.83992094    -0.00001607  
H    -1.56790082     0.44814665    -0.00008283  
H    -2.49430124    -1.72110962    -0.00010211  
H    -5.65342306     4.06936906    -0.00006561  
C    -3.91049698     5.12492455    -0.00002755  
C    -2.41911707     5.17572236     0.00007253  
H    -1.98754519     4.70651566     0.89625902  
H    -2.08300504     6.22931733    -0.00015555  
H    -1.98734699     4.70606970    -0.89578373  
O    -4.59012516     6.13369245    -0.00007914  
028
Pregabalin 
N    -1.83832140     1.89865322    -0.29949692  
C    -0.87182362     2.58017969     0.57333689  
C     0.53860611     2.82335681    -0.03589132  
H    -0.77114377     1.98070352     1.50667138  
H    -1.31784630     3.55267992     0.88541420  
C     1.33998066     1.50911190    -0.09561118  
H     1.06563072     3.53730645     0.64308315  
C     0.44744802     3.44638886    -1.43868148  
C     2.77424493     1.66163106     0.44840596  
H     1.37471923     1.11069862    -1.12539755  
H     0.82068922     0.72493253     0.49198046  
C     3.63324636     2.54262299    -0.46533778  
H     3.65926383     2.15426604    -1.48935329  
H     4.67004903     2.58322494    -0.11010084  
H     3.26476455     3.57140158    -0.50097241  
C     3.41558949     0.27410341     0.58134635  
H     2.72842156     2.12916530     1.46207510  
H     2.84432869    -0.37019474     1.25839552  
H     4.43353658     0.34412414     0.98071113  
H     3.47909040    -0.23473215    -0.38653035  
H    -1.46403255     1.05512047    -0.69790840  
H    -2.15121099     2.51011552    -1.04164082  
H     0.04058868     2.70702181    -2.16347832  
H     1.46108130     3.68456569    -1.81976267  
C    -0.43244332     4.66439699    -1.43727972  
O    -1.55361094     4.72688704    -1.85943427  
O     0.11037863     5.80038242    -0.91546292  
H     1.01756305     5.70183344    -0.55840094  
037
Procaine 
N     0.18983689     0.27712954     0.45073982  
C     0.69158102     1.52348285     1.08267208  
C    -1.21781375    -0.02033582     0.81163350  
C    -2.15387869     1.01453008     0.17416803  
H    -1.37968958    -0.06082152     1.90956801  
H    -1.47103975    -1.02817654     0.40797492  
H    -2.04685363     2.00175612     0.63380635  
H    -3.19958202     0.70768203     0.27089061  
H    -1.93057539     1.12661151    -0.89567812  
C     0.89737308     2.57483366    -0.01902734  
H     1.65386357     1.35253478     1.61174641  
H    -0.01200431     1.91349501     1.84789342  
H     1.60734627     2.21844063    -0.77427786  
H     1.27407034     3.51341307     0.39483075  
H    -0.04174614     2.78054701    -0.54593327  
C     1.06842068    -0.87893693     0.73410711  
C     2.21535059    -0.84182086    -0.29346451  
H     0.50828633    -1.83439570     0.61216728  
H     1.47822425    -0.88889613     1.76540653  
O     3.30039260    -1.63566132     0.17949148  
H     2.68206543     0.15607577    -0.37791814  
H     1.88900395    -1.19313499    -1.28681483  
C     3.14662363    -2.98801592     0.14371139  
C     4.34325116    -3.66922726     0.63848691  
C     4.33891956    -5.07030390     0.66564999  
C     5.46862049    -2.96157157     1.07570240  
C     5.44311333    -5.76675068     1.12437683  
C     6.57879258    -5.05095404     1.56721252  
C     6.58464055    -3.63790189     1.53871974  
H     5.46550844    -1.86745404     1.05078962  
N     7.68084223    -5.73268647     2.03334285  
H     3.45015273    -5.60908370     0.31867911  
H     5.43879500    -6.85077386     1.14546173  
O     2.12759266    -3.50199553    -0.25137363  
H     7.70464873    -6.72637604     2.04670050  
H     8.49644631    -5.25050541     2.33360289  
H     7.45630697    -3.08956883     1.87750068  
031
Propofol 
C    -2.96572702     0.19273381    -0.75309143  
C    -3.76259234    -0.68936660    -0.02810559  
C    -3.82293613    -2.04054365    -0.36825948  
C    -3.08412651    -2.52766178    -1.44149299  
C    -2.27302228    -1.67610124    -2.19336434  
C    -2.23035567    -0.32462621    -1.83137665  
C    -2.88587084     1.65285039    -0.40337746  
H    -3.13811065    -3.58454210    -1.69901346  
H    -4.45042852    -2.71481886     0.20881583  
C    -1.47266434    -2.19883017    -3.35399738  
O    -1.47148358     0.58739985    -2.49969463  
C    -0.46805350    -3.25503041    -2.87424344  
H    -0.88790333    -1.36380962    -3.82815923  
C    -2.40606060    -2.77853651    -4.42528903  
C    -2.32933696     1.82585545     1.01691391  
C    -4.27077115     2.30317976    -0.52977861  
H    -2.19130944     2.17494970    -1.11423417  
H    -4.34533452    -0.31902706     0.81457559  
H    -4.98541977     1.87940081     0.18264911  
H    -4.68072297     2.15569148    -1.53576306  
H    -4.21697637     3.38113380    -0.34631688  
H    -2.99183754     1.38676875     1.76936111  
H    -2.20176264     2.88499347     1.26274247  
H    -1.35140480     1.34013001     1.11457060  
H    -2.95856188    -3.64778490    -4.05160772  
H    -1.84613657    -3.09957347    -5.30964050  
H    -3.14790134    -2.03763966    -4.74600385  
H     0.17654641    -2.85635810    -2.08196368  
H     0.17479646    -3.59400690    -3.69309988  
H    -0.97400600    -4.13687679    -2.46577101  
H    -0.97154884     0.17535296    -3.25187852  
026
Rasagiline
C    -0.01433783     2.11622828    -0.96509297  
C    -0.54508290     2.49333340     0.27421908  
C    -0.73380078     1.55121873     1.28097556  
C    -0.38430628     0.21140985     1.07944036  
C     0.14488103    -0.15731553    -0.14545572  
C     0.31371653     0.78823572    -1.17094425  
H     0.12358790     2.85746536    -1.74685534  
H    -0.52673880    -0.51991513     1.86896336  
H    -0.81530160     3.53284616     0.44550143  
H    -1.15433466     1.85699780     2.23684049  
C     0.90284829     0.14904137    -2.40811606  
C     0.60981515    -1.51476882    -0.56855106  
C     1.30859669    -1.28541267    -1.93069148  
H    -0.25091967    -2.20318816    -0.67724801  
H     1.29039450    -1.97353654     0.16761468  
H     1.00901937    -2.05549436    -2.65817939  
H     2.40192854    -1.35046092    -1.82432816  
H     1.80381548     0.71681966    -2.74787153  
N    -0.10377113     0.01179189    -3.48408783  
C    -0.56869152     1.29609521    -4.06063222  
H     0.22770902    -0.61535661    -4.21294318  
C    -1.82827219     1.65846747    -3.45205833  
H    -0.70934185     1.17498545    -5.16628967  
H     0.17849689     2.11959645    -3.93329815  
C    -2.88810440     1.94938843    -2.94617701  
H    -3.78489361     2.19425788    -2.51020765  
034
Rimantadine 
C    -0.32818442     0.73835707    -0.44298287  
C    -1.47378731     0.19623360    -1.31733100  
C     0.97219079     0.77318282    -1.26667532  
H    -0.19798744     0.10692425     0.45213701  
H    -0.57325748     1.75098697    -0.07805806  
C    -1.13281005    -1.22713520    -1.79174988  
C     1.31473065    -0.65069873    -1.74419551  
C     0.16560560    -1.18947757    -2.61658538  
H     1.48148991    -1.31471235    -0.87922275  
H     2.25742103    -0.64284807    -2.31770532  
H    -1.01681633    -1.90157004    -0.92602406  
H    -1.95929371    -1.63753421    -2.39678246  
C     0.78615257     1.69129508    -2.48699325  
H     1.80088565     1.16294984    -0.63539663  
C    -1.66136295     1.11585915    -2.53853408  
H    -2.41525312     0.17493433    -0.72477019  
C    -0.35780518     1.16608787    -3.37229020  
H    -1.93303713     2.12727426    -2.18890218  
H    -2.49894591     0.75551030    -3.15851985  
H     0.56615428     2.72761776    -2.16699633  
H     1.72406555     1.75048379    -3.06508581  
C    -0.02478407    -0.27010590    -3.83752330  
H     0.89840548    -0.27329737    -4.44325376  
H    -0.82803661    -0.65996286    -4.48488610  
H     0.41409480    -2.21639619    -2.96512833  
C    -0.57967758     2.07787292    -4.62119242  
N    -0.84532945     3.47326990    -4.18259565  
H    -1.45207242     1.66135627    -5.19154225  
C     0.63830534     2.12165828    -5.55809543  
H    -1.67318872     3.54390425    -3.61703242  
H    -0.92539695     4.10108613    -4.96424918  
H     1.50577186     2.56246379    -5.04894055  
H     0.43687769     2.73491494    -6.44278776  
H     0.92016623     1.12382373    -5.90533993  
21
Theobromine
C     1.098177067    -0.093694198     0.992320866 
N     2.107257498     0.190583854     0.037567270 
C     1.901184560     0.559703859    -1.306927414 
C    -0.224334848     0.032682392     0.447552735 
C    -0.461276534     0.403488971    -0.904442997 
N     0.575829465     0.662770649    -1.768236183 
N    -1.483606690    -0.147843774     1.012310672 
N    -1.818013848     0.445400528    -1.147662273 
C    -2.414822656     0.106787772     0.031553352 
C    -1.703735665    -0.534328437     2.389784589 
H    -3.483780984     0.048294390     0.169286568 
H    -1.245657993     0.207028502     3.079495861 
H    -1.214687234    -1.509299348     2.602887744 
H    -2.778840349    -0.617475555     2.619420467 
C     0.304903970     1.043137379    -3.157046643 
H     3.084384280     0.124190554     0.343164302 
O     1.421812090    -0.399940588     2.116651800 
O     2.843813086     0.779798504    -2.036453501 
H     1.250733014     1.215418431    -3.706124594 
H    -0.300362260     1.968819595    -3.187842943 
H    -0.264429123     0.243455180    -3.667472251 
029
40_Trioxsalen 
C    -2.05394213    -1.40124948    -3.05433662    
C    -2.00497514    -0.10461211    -3.51983562    
C    -1.34427447     0.89993013    -2.74857133    
C    -1.44637689    -1.69898946    -1.82200450    
C    -0.80483319    -0.67267812    -1.09607338    
C    -0.73095820     0.66616509    -1.53531206    
H    -2.55368603    -2.17666647    -3.63136778    
C    -2.49371546     0.58008487    -4.70015590    
C    -2.12102473     1.88310409    -4.57861267    
O    -1.41104499     2.11724290    -3.38901804    
H    -3.03877628     0.11417387    -5.49220492    
C    -2.28173917     3.09444303    -5.38630619    
H    -2.83857982     2.89865143    -6.31616725    
H    -1.30618553     3.52711007    -5.67128702    
H    -2.82608196     3.88246882    -4.83597786    
C    -0.04537329     1.70834749    -0.73803158    
H     1.01551304     1.45306383    -0.57324032    
H    -0.49766394     1.80868691     0.26352392    
H    -0.07851917     2.69614487    -1.21787802    
C    -1.44300613    -3.02735841    -1.24510962    
C    -2.10794416    -4.14158637    -1.97355020    
H    -3.17949897    -3.93755647    -2.12821332    
H    -2.04161446    -5.10064287    -1.43899277    
H    -1.65621448    -4.29914178    -2.96594524    
C    -0.83650101    -3.23514485    -0.05387083    
C    -0.18609428    -2.16731584     0.66903276    
O    -0.20160890    -0.88723095     0.09185463    
O     0.38715149    -2.19808600     1.72323842    
H    -0.80121221    -4.21032918     0.42952752    
029
Varenicline
C    -0.52771050    -0.27193341    -4.34701994    
C    -2.04270977     0.03058762    -4.45728712    
C    -0.28850062    -1.12908098    -3.12875187    
C    -0.13548427    -0.25801138    -1.99022943    
C    -0.27467574     1.16661918    -2.46675130    
C    -1.77578877     1.54796798    -2.47364726    
N    -2.59426030     0.52446724    -3.17073180    
H    -1.89253307     2.56212425    -2.90766376    
H    -2.15561681     1.58466891    -1.42604587    
H    -2.59462858    -0.91026806    -4.68800153    
H    -2.21403134     0.73373621    -5.29799486    
H    -3.54409673     0.86582248    -3.30402386    
C     0.17712378     1.05418540    -3.94898603    
H    -0.14067729    -0.70908660    -5.28264000    
H    -0.13344456     1.90819935    -4.56062160    
H     1.27082258     0.97592529    -4.03627905    
H     0.31693953     1.89161852    -1.88309927    
C    -0.22483006    -2.48107558    -3.01134853    
C     0.08005564    -0.74290087    -0.73957817    
C     0.00521530    -3.02516865    -1.70848752    
C     0.15624880    -2.16253891    -0.58097554    
H    -0.34564406    -3.16287008    -3.85105641    
H     0.18997637    -0.10992128     0.13894209    
N     0.07808365    -4.38674309    -1.55578099    
N     0.37554293    -2.68490968     0.66864082    
C     0.28739660    -4.86662626    -0.34241031    
C     0.43885647    -3.99916249     0.79147397    
H     0.34208129    -5.95387874    -0.23114352    
H     0.61212953    -4.40566035     1.79257771    
