027
Acyclovir
N                   0.821807     -2.365815    -0.033596    
C                   -0.301769    -2.105835    -0.640978    
N                   -0.458439    -0.764855    -0.959285    
C                   1.453568     -1.141492    0.066184     
C                   0.675359     -0.137105    -0.499792    
C                   2.731548     -0.796441    0.627752     
N                   0.929944     1.191043     -0.598908    
C                   2.094204     1.518678     -0.096505    
H                   -1.064755    -2.827868    -0.894195    
N                   2.528021     2.820090     -0.187023    
H                   3.130717     3.161929     0.545974     
H                   1.795627     3.462299     -0.450576    
C                   -1.592902    -0.148354    -1.622106    
O                   -2.722534    -0.022677    -0.804462    
H                   -1.896696    -0.782451    -2.458508    
H                   -1.250256    0.824076     -1.994603    
C                   -2.636412    0.988920     0.199392     
C                   -3.936335    0.926214     0.984194     
H                   -2.501999    1.976503     -0.266898    
H                   -1.785185    0.796519     0.864811     
O                   -4.101409    -0.322088    1.624129     
H                   -4.775385    1.148949     0.305781     
H                   -3.925445    1.691113     1.767561     
H                   -3.975096    -0.992182    0.942887     
O                   3.587298     -1.468708    1.157795     
N                   2.944983     0.619716     0.479396     
H                   3.853849     0.920141     0.805134     
028
Amantidine
C                   1.32759100   1.25866300   0.73424000   
C                   0.81187000   0.00001500   1.45958200   
C                   0.82138200   1.25878000   -0.72195300  
H                   2.42444000   1.28112400   0.75172400   
H                   0.98267600   2.16144700   1.25412800   
C                   1.32759100   -1.25864800  0.73426600   
C                   1.34035800   -0.00001500  -1.44486300  
C                   0.82138200   -1.25879600  -0.72192700  
H                   0.98267500   -2.16142100  1.25417300   
H                   2.42443900   -1.28110900  0.75175000   
H                   2.43748900   -0.00001600  -1.46169200  
H                   1.00513000   -0.00002600  -2.48944800  
C                   -0.71983100  1.25287700   -0.73342800  
H                   1.18431000   2.15530100   -1.23757400  
C                   -0.73018700  0.00001500   1.44057800   
H                   1.16684600   0.00002600   2.49676500   
C                   -1.25983100  0.00000000   -0.01486800  
H                   -1.11752300  0.88218400   1.96841800   
H                   -1.11752300  -0.88214200  1.96843600   
H                   -1.10418600  2.15443500   -0.23631300  
H                   -1.10279700  1.26830200   -1.76014500  
C                   -0.71983100  -1.25289200  -0.73340200  
H                   1.18430900   -2.15532700  -1.23752900  
H                   -1.10418600  -2.15444000  -0.23626600  
H                   -1.10279800  -1.26833900  -1.76011800  
N                   -2.72492800  -0.00000100  -0.11084700  
H                   -3.09589000  0.81122800   0.38012000   
H                   -3.09589000  -0.81122200  0.38013300   
033
Aminoglutethimide
C                   3.076890     -0.721248    0.756528     
C                   3.713483     -0.209580    -0.382552    
C                   2.920534     0.439478     -1.333371    
C                   1.708748     -0.585450    0.931590     
C                   1.547951     0.568564     -1.148453    
C                   0.900535     0.061092     -0.017258    
H                   3.665659     -1.231877    1.513327     
H                   1.257408     -1.019686    1.813028     
N                   5.098055     -0.291871    -0.529425    
H                   3.381774     0.851253     -2.226481    
H                   0.989946     1.082549     -1.920887    
C                   -0.609026    0.220815     0.213713     
C                   -1.270353    -1.162585    0.407518     
C                   -1.299636    0.935751     -0.970538    
C                   -0.862915    0.978822     1.563685     
N                   -2.596301    -1.283996    -0.013734    
C                   -3.446156    -0.348686    -0.597022    
C                   -2.821241    1.008816     -0.833673    
H                   -1.060260    0.398867     -1.894881    
H                   -0.894120    1.943807     -1.082642    
H                   -3.117479    1.656006     0.000701     
H                   -3.286543    1.428619     -1.728465    
H                   -3.009711    -2.192232    0.165717     
O                   -4.589179    -0.636707    -0.866789    
O                   -0.740553    -2.112276    0.937473     
C                   -0.354418    2.422488     1.595382     
H                   -0.378337    0.405684     2.358639     
H                   -1.934023    0.961415     1.797557     
H                   0.706780     2.473276     1.337187     
H                   -0.902259    3.070673     0.904188     
H                   -0.478950    2.840451     2.598872     
H                   5.531980     -1.054583    -0.030002    
H                   5.427342     -0.240939    -1.482501    
034
Aminophenazone
C                   -1.520715    1.272004     -0.098878    
C                   -1.850604    -0.043036    -0.053827    
N                   -0.146993    1.447452     0.056133     
N                   0.384029     0.165768     0.326850     
C                   0.314234     2.480517     0.990611     
C                   -0.633320    -0.811795    0.211091     
C                   -2.433993    2.434043     -0.286797    
N                   -3.139328    -0.588841    -0.266862    
H                   -3.423797    2.046644     -0.535105    
H                   -2.088250    3.089681     -1.092686    
H                   -2.520651    3.041513     0.621534     
H                   -0.089238    3.441993     0.669993     
H                   1.402823     2.532850     0.956590     
H                   -0.004629    2.270512     2.020282     
O                   -0.458779    -2.015812    0.291226     
C                   -3.682966    -1.245250    0.925626     
C                   -3.205328    -1.457941    -1.447090    
H                   -3.676549    -0.541772    1.762978     
H                   -3.116753    -2.142687    1.217555     
H                   -4.720871    -1.535255    0.730924     
H                   -2.862019    -0.903435    -2.324943    
H                   -4.247227    -1.750409    -1.614391    
H                   -2.594462    -2.366653    -1.344764    
C                   1.757247     -0.074445    0.091015     
C                   2.366725     -1.181127    0.693780     
C                   2.507276     0.770854     -0.733847    
C                   3.860491     0.517860     -0.937666    
H                   2.021600     1.603956     -1.226768    
C                   4.471547     -0.581971    -0.342263    
C                   3.715035     -1.430065    0.464239     
H                   1.774740     -1.837880    1.314960     
H                   4.178871     -2.293333    0.929997     
H                   4.433676     1.180794     -1.577617    
H                   5.525225     -0.778568    -0.507170    
021
Aspirin
C                   1.10744100   0.34968400   -0.03757500  
C                   2.37280400   -0.22330400  0.14127300   
C                   0.03237100   -0.51356100  -0.29015800  
C                   2.56239100   -1.59487400  0.06427100   
C                   1.47655000   -2.42827400  -0.19751000  
C                   0.20766900   -1.88936700  -0.37564500  
H                   3.19473900   0.45244300   0.34374900   
H                   3.55221300   -2.01430200  0.20447500   
H                   -0.64377000  -2.52592900  -0.57477600  
H                   1.61261900   -3.50222800  -0.26391200  
C                   1.03909900   1.85390900   0.06286300   
O                   1.97609700   2.50787400   0.44023900   
O                   -0.10868600  2.45388400   -0.30340700  
H                   -0.74531000  1.78121100   -0.59189900  
O                   -1.23038600  0.04587400   -0.52180100  
C                   -2.32812600  -0.37123700  0.22072100   
O                   -2.27634100  -1.23606800  1.04148300   
C                   -3.53401700  0.43526900   -0.17834400  
H                   -3.38785800  1.48262300   0.10490300   
H                   -4.41352000  0.04073600   0.32817400   
H                   -3.67167700  0.40346200   -1.26220800  
014
Benzaldehyde
C                   2.21259300   -0.24772800  0.00015700   
C                   1.32575400   -1.32746200  -0.00000900  
C                   1.73095700   1.05987600   0.00012500   
C                   0.35855700   1.28819100   -0.00006700  
C                   -0.53275300  0.21195300   -0.00024300  
C                   -0.04291500  -1.10021800  -0.00020300  
H                   3.28264500   -0.42858200  0.00031100   
H                   1.70893400   -2.34241200  0.00001400   
H                   2.42307800   1.89506500   0.00025200   
H                   -0.03071300  2.30270700   -0.00009500  
H                   -0.75619600  -1.91705500  -0.00034500  
C                   -1.99055800  0.46494500   -0.00050000  
O                   -2.84146200  -0.39394800  0.00046100   
H                   -2.26585800  1.54452700   0.00061800   
023
Benzocaine
C                   0.21784500   0.33881000   0.00252300   
C                   1.19989800   1.33715200   0.00396600   
C                   0.62390300   -1.00116800  0.00305600   
C                   2.54430500   1.01318000   0.00550400   
C                   2.95310500   -0.33177200  0.00639400   
C                   1.96803900   -1.33373400  0.00421600   
H                   0.87943500   2.37254700   0.00113100   
H                   3.29472200   1.79825300   0.00880400   
H                   2.26986900   -2.37702000  0.00667500   
N                   4.29768800   -0.66182900  0.06322800   
C                   -1.20249700  0.75187100   -0.00199400  
O                   -1.58901600  1.89990100   -0.00534500  
O                   -2.04763500  -0.30547500  -0.00222300  
H                   -0.12546500  -1.78283800  -0.00046800  
C                   -3.44858200  0.01668200   -0.00518200  
C                   -4.22017100  -1.28935700  0.00191200   
H                   -3.67414500  0.62052300   -0.89016700  
H                   -3.67540200  0.63103900   0.87211400   
H                   -3.98110300  -1.88934300  -0.88088700  
H                   -5.29537400  -1.08670900  -0.00033400  
H                   -3.98272500  -1.87858300  0.89233900   
H                   4.94207000   0.04542000   -0.25555200  
H                   4.54243300   -1.58587000  -0.25807900  
027
Brevicomin
C                   -3.53636700  -0.28651900  0.07218300   
C                   -2.33527600  0.65076800   -0.08265000  
H                   -4.42751500  0.26678300   0.38249800   
H                   -3.35596900  -1.06277000  0.82408000   
H                   -3.77125700  -0.79096200  -0.87205100  
C                   -1.06339400  -0.06164900  -0.54575500  
H                   -2.12123000  1.16440000   0.86199500   
H                   -2.56261300  1.42968000   -0.81882600  
O                   -0.07208700  0.89940900   -0.92561800  
C                   -0.33974300  -0.85878100  0.55992700   
H                   -1.28924300  -0.69410000  -1.41439800  
C                   1.01716800   0.81324000   0.00631400   
C                   0.56731300   -1.99174200  0.00912800   
C                   2.13990900   -0.08143200  -0.59177300  
C                   2.02972900   -1.51256900  -0.04070400  
H                   3.12419900   0.33315500   -0.35070100  
H                   2.03774200   -0.06104100  -1.68103300  
H                   0.22616000   -2.28493800  -0.99018000  
H                   0.49080300   -2.88274400  0.63978600   
H                   2.43305300   -1.52433300  0.97626300   
H                   2.63803300   -2.20370000  -0.63202100  
O                   0.46436300   0.17251800   1.14595700   
H                   -1.01999200  -1.21706300  1.33420900   
C                   1.47158100   2.21015000   0.37700500   
H                   1.87000400   2.71659000   -0.50634500  
H                   2.25622400   2.16252800   1.13670400   
H                   0.62787100   2.78430700   0.76526000   
025
Carvone
C                   -1.649449    0.429093     0.113263     
C                   -0.916172    1.549869     0.020966     
C                   -1.126033    -0.843857    -0.448317    
C                   0.135746     -0.760910    -1.295679    
C                   1.160564     0.303308     -0.843812    
H                   -0.198930    -0.507259    -2.312130    
H                   0.581184     -1.757480    -1.348618    
C                   0.439637     1.655602     -0.614964    
H                   1.862663     0.447339     -1.671110    
C                   2.002058     -0.137698    0.345079     
H                   0.323371     2.166276     -1.583347    
H                   1.075183     2.320575     -0.017618    
C                   -2.995931    0.365500     0.778808     
H                   -1.323982    2.475854     0.425607     
H                   -3.293790    1.343215     1.166022     
H                   -2.985760    -0.354470    1.603302     
H                   -3.761858    0.014196     0.079400     
O                   -1.710699    -1.897845    -0.279794    
C                   3.323862     -0.256810    0.212296     
C                   1.325445     -0.436694    1.659993     
H                   3.827411     -0.049920    -0.726995    
H                   3.953630     -0.569470    1.039319     
H                   0.772253     0.429983     2.038434     
H                   2.058649     -0.729889    2.415454     
H                   0.597196     -1.250611    1.564838     
018
Cinnamaldehyde
C                   -3.23927000  0.32040200   0.00000100   
C                   -2.31169600  1.36352100   -0.00000100  
C                   -2.79488700  -0.99913100  0.00000100   
C                   -1.43194400  -1.27167300  0.00000100   
C                   -0.48516800  -0.23489600  -0.00000000  
C                   -0.95146300  1.09134400   -0.00000100  
H                   -4.30200700  0.53788600   0.00000100   
H                   -2.65373700  2.39302200   -0.00000100  
H                   -3.50918100  -1.81547800  0.00000200   
H                   -1.08627800  -2.30105700  0.00000100   
H                   -0.24314700  1.91216500   -0.00000200  
C                   0.93259800   -0.57784700  -0.00000100  
C                   1.99461300   0.24779900   -0.00000000  
H                   1.14240800   -1.64827700  -0.00000200  
H                   1.90612800   1.32979000   0.00000100   
C                   3.35750700   -0.28784000  -0.00000300  
O                   4.36434200   0.38545700   0.00000400   
H                   3.40933500   -1.40178300  -0.00000800  
031
Dexmedetomidine
N                   3.084763     -0.321692    0.640672     
C                   3.757166     -0.880105    -0.337589    
C                   1.851566     0.007503     0.109540     
N                   3.024442     -0.932650    -1.484165    
C                   1.797077     -0.366986    -1.209709    
H                   4.764410     -1.265423    -0.277875    
H                   1.022684     -0.288397    -1.953066    
C                   0.814295     0.714775     0.948395     
C                   -0.570781    0.647028     0.309455     
C                   1.294683     2.140666     1.286339     
H                   0.772248     0.178055     1.902609     
C                   -1.044026    1.705201     -0.469609    
C                   -1.382187    -0.493987    0.489975     
C                   -2.300125    1.652871     -1.062715    
H                   -0.428533    2.585745     -0.610552    
C                   -2.660698    -0.540953    -0.098253    
C                   -0.880203    -1.654167    1.323030     
C                   -3.101435    0.536335     -0.871145    
H                   -2.653880    2.483740     -1.664625    
H                   -4.088029    0.493874     -1.323158    
C                   -3.580535    -1.727895    0.086433     
H                   0.153159     -1.908576    1.072691     
H                   -1.484250    -2.550488    1.179520     
H                   -0.901801    -1.419579    2.395293     
H                   -3.784261    -1.930803    1.143634     
H                   -3.159684    -2.646935    -0.338397    
H                   -4.539974    -1.549642    -0.405944    
H                   1.472623     2.736037     0.386023     
H                   2.241889     2.077967     1.827526     
H                   0.564648     2.664908     1.910763     
H                   3.315531     -1.321802    -2.364872    
012
Desflurane
C                   -1.59765200  0.21644200   -0.01446800  
C                   -0.24840600  -0.43853900  -0.35072300  
F                   -1.77001400  0.32608200   1.29736800   
F                   -2.58600600  -0.52558500  -0.51823600  
F                   -1.65838000  1.43155800   -0.56400400  
O                   0.74236400   0.33417700   0.22677600   
H                   -0.14082900  -0.50175100  -1.44286500  
F                   -0.25157300  -1.69913400  0.15631300   
C                   2.00552400   0.20686100   -0.32649000  
F                   2.54805600   -0.97578900  0.01106900   
F                   2.74667000   1.17979900   0.19544000   
H                   1.98633100   0.28737200   -1.42280100  
035
Diethylcarbamazine
N                   0.460694     -0.130389    -0.573962    
C                   1.515123     -1.055266    -1.005176    
C                   0.994223     1.136330     -0.061284    
C                   2.552712     -1.279363    0.106123     
H                   1.993739     -0.625688    -1.895188    
H                   1.046617     -1.998806    -1.283492    
C                   2.060445     0.881328     1.025966     
H                   0.187640     1.731018     0.364186     
H                   1.423965     1.705846     -0.896504    
N                   3.123036     -0.033318    0.622975     
H                   3.365348     -1.919179    -0.254929    
H                   2.055381     -1.801961    0.931919     
H                   1.555018     0.450057     1.901111     
H                   2.505016     1.833511     1.337736     
C                   4.137586     0.563659     -0.231739    
C                   -0.692658    -0.716396    -0.051837    
N                   -1.785267    0.119740     0.139485     
C                   -2.091225    1.235689     -0.758684    
C                   -2.428029    2.548077     -0.043590    
H                   -2.940247    0.957414     -1.399708    
H                   -1.241437    1.373671     -1.427923    
H                   -1.605077    2.890293     0.590760     
H                   -3.315056    2.448778     0.588769     
H                   -2.637017    3.328931     -0.781994    
C                   -2.928610    -0.492509    0.825741     
C                   -3.810999    -1.379547    -0.060400    
H                   -3.523082    0.316002     1.264291     
H                   -2.530713    -1.090021    1.647655     
H                   -4.242043    -0.824773    -0.900232    
H                   -4.642533    -1.782161    0.527450     
H                   -3.223933    -2.212816    -0.450216    
O                   -0.746547    -1.911851    0.211453     
H                   4.941059     -0.162123    -0.396021    
H                   4.570529     1.432778     0.275215     
H                   3.788552     0.899790     -1.224726    
022
Dopamine
C                   -1.08263100  -1.54774400  0.00155700   
C                   0.26346700   -1.17115500  0.00367000   
C                   0.62673400   0.17521700   0.00375800   
C                   -2.07649500  -0.58442300  -0.00039600  
C                   -1.72948900  0.77554500   -0.00039600  
C                   -0.39202400  1.13820000   0.00156800   
O                   -2.69723000  1.73252500   -0.00249800  
H                   -0.15293100  2.19715000   0.00133500   
H                   1.01783100   -1.94770600  0.00512800   
H                   -1.35491800  -2.60025000  0.00139600   
O                   -3.42572600  -0.84635900  -0.00259600  
C                   2.07129400   0.64310600   0.00677300   
C                   3.14982600   -0.45058200  -0.00484800  
H                   2.23722300   1.28212500   0.88631500   
H                   2.23505600   1.29851600   -0.86094100  
H                   3.02681000   -1.10252200  0.86824500   
N                   4.53203400   0.03636600   -0.00506300  
H                   3.02128000   -1.08891900  -0.88717300  
H                   4.68515900   0.62622400   0.80913400   
H                   4.68045600   0.63875200   -0.81091300  
H                   -3.57039000  -1.79695900  -0.00264400  
H                   -3.55026300  1.28073100   -0.00381000  
026
Epinephrine
C                   -0.03958800  -0.23742300  0.38163400   
C                   -0.87494700  0.86925400   0.56830800   
C                   -2.21410900  0.84292100   0.19844600   
C                   -0.57870500  -1.39146800  -0.18039400  
C                   -1.92303600  -1.43002100  -0.54910200  
C                   -2.74974000  -0.32687300  -0.37037500  
H                   -0.47374400  1.77662500   1.01657100   
O                   -4.06922600  -0.30796100  -0.70910600  
O                   -3.06088300  1.89725400   0.36479300   
H                   0.05237000   -2.26074200  -0.32102300  
H                   -2.34133200  -2.33434900  -0.98480700  
C                   1.42674100   -0.15999800  0.75988200   
C                   2.30575200   0.28206900   -0.41212300  
O                   1.94637600   -1.42427600  1.17355700   
H                   1.55581300   0.57916800   1.56574000   
N                   3.68450400   0.44114300   0.02121500   
H                   1.93440600   1.24361600   -0.78816000  
H                   2.18164500   -0.45198000  -1.23138900  
C                   4.59786100   0.74756900   -1.06882400  
H                   4.57050000   0.02161900   -1.90241100  
H                   5.62313400   0.79130100   -0.68918100  
H                   4.35669300   1.73247200   -1.48647500  
H                   3.96647500   -0.41866100  0.48020100   
H                   1.42301900   -1.72736200  1.92242900   
H                   -2.56989100  2.62763500   0.75508700   
H                   -4.30213100  -1.16365900  -1.08375800  
031
Felbamate
C                   4.372688     0.132086     -1.023661    
C                   3.011698     0.006101     -1.288871    
C                   4.824484     0.199158     0.291608     
C                   3.906089     0.139491     1.336764     
C                   2.545805     0.013428     1.068213     
C                   2.078582     -0.054141    -0.250098    
H                   5.079078     0.178811     -1.846032    
H                   2.666450     -0.043961    -2.317369    
H                   5.884324     0.298112     0.500896     
H                   4.247728     0.191995     2.365272     
H                   1.844040     -0.029713    1.895057     
C                   0.596407     -0.197692    -0.553153    
C                   -0.173263    1.017078     -0.020054    
C                   0.089281     -1.546948    -0.008135    
H                   0.466210     -0.216658    -1.641182    
O                   -1.519037    0.932173     -0.499670    
H                   0.285440     1.945052     -0.374563    
H                   -0.179743    1.044026     1.073919     
O                   -1.212737    -1.879732    -0.516673    
H                   0.053235     -1.550220    1.083260     
H                   0.750856     -2.346774    -0.349526    
C                   -2.363995    1.897827     -0.051672    
N                   -3.634509    1.621116     -0.479249    
C                   -2.258146    -1.686663    0.317803     
N                   -3.440211    -1.831737    -0.380659    
H                   -3.840919    0.658093     -0.704276    
H                   -4.357470    2.152395     -0.023288    
H                   -3.383536    -2.320468    -1.261259    
H                   -4.233095    -2.060293    0.198636     
O                   -2.188516    -1.407714    1.490087     
O                   -2.021877    2.862223     0.589676     
037
Fencamfamine
C                   -2.709168    -2.139396    0.406479     
C                   -1.494351    -1.541378    0.088376     
C                   -3.896528    -1.416274    0.308696     
C                   -3.853740    -0.093423    -0.119148    
C                   -2.634995    0.503458     -0.438582    
C                   -1.433791    -0.205043    -0.331376    
H                   -2.729041    -3.175827    0.728820     
H                   -4.770706    0.480832     -0.206830    
H                   -2.625973    1.533632     -0.777027    
H                   -4.844397    -1.881570    0.558313     
C                   -0.098062    0.401598     -0.716747    
H                   -0.574776    -2.114947    0.141289     
C                   1.114594     0.009259     0.201492     
C                   0.022244     1.945047     -0.802766    
H                   0.142642     0.011581     -1.716508    
C                   1.866702     1.366441     0.373081     
N                   1.855764     -1.109118    -0.372159    
H                   0.755375     -0.330936    1.179823     
C                   1.551501     2.093625     -0.949950    
H                   1.948518     1.591630     -1.838921    
H                   1.888983     3.134786     -0.960910    
C                   -0.222533    2.588605     0.585212     
H                   -0.573331    2.383018     -1.606341    
C                   1.068858     2.219244     1.382673     
H                   -1.129171    2.212596     1.063130     
H                   -0.332354    3.673020     0.489448     
H                   2.921555     1.251333     0.629828     
H                   0.851731     1.670900     2.304547     
H                   1.630316     3.115724     1.663220     
C                   2.927407     -1.652125    0.457395     
H                   2.222052     -0.854682    -1.285460    
H                   2.479333     -1.970210    1.407762     
H                   3.701287     -0.907683    0.717126     
C                   3.587611     -2.847643    -0.224950    
H                   2.846918     -3.619989    -0.451111    
H                   4.363744     -3.280767    0.413104     
H                   4.062450     -2.550586    -1.167510    
012
Fluorouracil
C                   -1.14598900  -0.52816200  0.00000700   
C                   -0.22534400  -1.50573600  0.00000300   
C                   -0.75768900  0.88395200   0.00005200   
N                   0.63694200   1.04783200   0.00001300   
N                   1.12047600   -1.21057100  0.00000500   
C                   1.63180300   0.07916900   0.00000200   
F                   -2.44579200  -0.79619300  -0.00001400  
H                   -0.49774900  -2.55307900  -0.00001200  
O                   -1.51388400  1.82790900   -0.00002500  
H                   0.96639800   2.00428200   -0.00000800  
H                   1.80917000   -1.94570100  -0.00000700  
O                   2.81584700   0.32510000   -0.00001900  
024
Frontalin
C                   0.02840200   1.99008600   0.19009300   
C                   -1.25853700  1.27353100   -0.26063200  
C                   1.28409400   1.25405300   -0.30708000  
H                   0.05896300   2.03130300   1.28402300   
H                   0.02656500   3.02746900   -0.15946400  
C                   -1.13602100  -0.25303400  -0.09320000  
H                   -1.45069900  1.46983000   -1.32207200  
H                   -2.12277800  1.64911900   0.29964100   
C                   1.11165500   -0.26298500  -0.11483400  
H                   1.45138100   1.43897000   -1.37446100  
H                   2.17086100   1.60178400   0.23252000   
O                   -0.00795600  -0.69163700  -0.87019800  
C                   -2.37152400  -1.00219400  -0.55925000  
H                   -3.22804100  -0.76695200  0.08058700   
H                   -2.19665100  -2.08105400  -0.52726300  
H                   -2.62728200  -0.72468000  -1.58589600  
C                   -0.65535500  -0.64151700  1.32218600   
C                   2.32752900   -1.08305000  -0.49531500  
H                   2.10085700   -2.14564200  -0.38480200  
H                   3.16723200   -0.82882700  0.15626900   
H                   2.61322900   -0.88510800  -1.53181100  
O                   0.76283400   -0.53119200  1.25442600   
H                   -0.93709700  -1.67454000  1.56464000   
H                   -1.04703100  0.02162000   2.10246500   
016
GABA
N                   3.35820300   0.22114000   0.00018800   
C                   2.12165300   -0.56143900  0.00008000   
C                   0.81760800   0.24937000   -0.00016300  
H                   2.14329200   -1.22211000  0.87696200   
H                   2.14353400   -1.22224700  -0.87669200  
C                   -0.43047500  -0.63415800  -0.00027900  
H                   0.78967600   0.90897400   -0.87513500  
H                   0.78943100   0.90910200   0.87470500   
C                   -1.72803000  0.16364600   -0.00055800  
H                   -0.43602700  -1.29817400  0.87601100   
H                   -0.43579900  -1.29827700  -0.87648700  
O                   -2.86439200  -0.58232000  0.00037300   
H                   3.37370900   0.83514400   0.81042200   
H                   3.37393200   0.83501500   -0.81013900  
H                   -2.64534200  -1.52180400  0.00043300   
O                   -1.79665300  1.36005500   0.00014200   
029
Gabapentin
C                   -0.15526800  0.46029600   0.18564800   
C                   -1.25546300  1.31130000   -0.50200300  
C                   -0.81798900  -0.47827300  1.22588000   
C                   0.80769500   1.39212300   0.96040200   
C                   0.60912700   -0.35844900  -0.89726100  
C                   -1.99390400  -1.29716800  0.67310000   
H                   -1.17896100  0.13999300   2.06029400   
H                   -0.06086600  -1.15312300  1.63935100   
C                   -3.04722400  -0.40491100  0.00362700   
H                   -2.44614700  -1.87090600  1.48952000   
H                   -1.62309300  -2.03767100  -0.04559800  
C                   -2.41632600  0.48440900   -1.07566900  
H                   -3.51812900  0.23392000   0.76428400   
H                   -3.84742100  -1.01664700  -0.42722500  
H                   -3.16680900  1.16090600   -1.49992600  
H                   -2.06329400  -0.13832100  -1.90703500  
H                   -0.81644700  1.93107200   -1.29518700  
H                   -1.66456500  2.00604000   0.24490700   
H                   0.20596000   2.09217800   1.55835900   
N                   1.77436100   2.08320500   0.08273600   
H                   1.39804400   0.79599200   1.66434500   
H                   2.35715300   2.70625200   0.63364200   
H                   1.29334100   2.66373700   -0.59774200  
H                   -0.05861000  -1.09436300  -1.34420400  
C                   1.81938100   -1.13238100  -0.37707400  
H                   0.93429300   0.31839700   -1.69436500  
O                   1.79600400   -2.31480000  -0.14577300  
O                   2.93186000   -0.40231500  -0.19050300  
H                   2.71195000   0.55534800   -0.31226900  
019
Glutamate
C                   -2.63152200  0.26153900   0.10637100   
O                   -2.63841000  1.32208600   0.66591700   
C                   -1.37919500  -0.45874000  -0.36976700  
O                   -3.80016300  -0.37666300  -0.15855800  
C                   -0.09718300  0.23878300   0.08189500   
H                   -1.42172800  -0.51937300  -1.46694600  
H                   -1.38005900  -1.49420400  -0.01210500  
C                   1.16922900   -0.49813900  -0.40345700  
H                   -0.07992100  0.29413100   1.17605600   
H                   -0.10355000  1.27644900   -0.26646800  
C                   2.42084700   0.29824500   0.01343700   
H                   1.14648200   -0.54351000  -1.50204400  
N                   1.18454200   -1.86497400  0.10328100   
H                   -3.62744900  -1.22220900  -0.58993600  
O                   3.17973700   -0.06626500  0.86769900   
O                   2.62681300   1.47260000   -0.63017300  
H                   1.93447000   1.62452400   -1.28498600  
H                   1.49739700   -1.83085800  1.07221800   
H                   1.90570900   -2.39431400  -0.37870900  
034
Guanadrel
C                   0.184584     2.589647     -0.117005    
C                   -0.696355    1.430707     0.351935     
O                   1.505632     2.076187     -0.037411    
H                   0.106117     3.474289     0.521775     
H                   -0.062260    2.876887     -1.150468    
O                   0.069895     0.299977     -0.087014    
C                   1.451926     0.649065     -0.007597    
C                   2.175904     0.065268     -1.222612    
C                   2.066338     0.151603     1.307790     
C                   2.132645     -1.381463    1.358657     
H                   1.482876     0.549935     2.144121     
H                   3.072140     0.581243     1.387703     
C                   2.256506     -1.467817    -1.168674    
H                   3.185022     0.493291     -1.236449    
H                   1.664616     0.407456     -2.127879    
C                   2.884656     -1.949481    0.146817     
H                   2.827839     -1.838376    -2.026805    
H                   1.246542     -1.887287    -1.261756    
H                   1.110055     -1.778425    1.371800     
H                   2.608675     -1.703001    2.291259     
H                   3.934911     -1.628071    0.186516     
H                   2.892492     -3.044579    0.183435     
C                   -2.096334    1.395648     -0.256264    
H                   -0.777563    1.419415     1.447853     
N                   -3.001588    0.446859     0.359570     
H                   -1.986731    1.253263     -1.344581    
H                   -2.525395    2.396846     -0.116577    
C                   -2.988788    -0.774172    -0.023807    
N                   -3.847720    -1.685793    0.594618     
N                   -2.207227    -1.339215    -1.027084    
H                   -1.309283    -0.882426    -1.130974    
H                   -2.095122    -2.339496    -0.937009    
H                   -4.559379    -1.199586    1.123272     
H                   -4.250524    -2.367675    -0.034999    
026
Levetiracetam
N                   0.61016000   -0.33055700  -0.15266800  
C                   1.12543000   -1.36409500  0.74084200   
C                   2.60349300   -0.95812200  0.94348700   
H                   1.03361100   -2.35775600  0.28374200   
H                   0.56518900   -1.37778500  1.68061700   
C                   2.92819400   -0.08084200  -0.27652200  
H                   3.25527700   -1.82798000  1.04168800   
H                   2.69772300   -0.36862500  1.86003000   
C                   1.56997300   0.47373500   -0.69175700  
H                   3.33073300   -0.66418100  -1.11316100  
H                   3.62976500   0.73016100   -0.07594800  
C                   -0.81177600  -0.09237900  -0.41290900  
C                   -1.33158400  0.91137000   0.64542500   
C                   -1.63496800  -1.38045500  -0.43896100  
H                   -0.84816700  0.39496700   -1.39292100  
N                   -0.96538100  2.19414300   0.38371600   
H                   -1.68666700  -1.79251300  0.57322800   
H                   -1.11760800  -2.11000800  -1.07247600  
C                   -3.05608900  -1.15064500  -0.96256200  
H                   -3.60179100  -0.46259800  -0.31207900  
H                   -3.61087600  -2.09272300  -0.99521600  
H                   -3.04591100  -0.73421700  -1.97597300  
O                   -1.98249500  0.56840200   1.61571100   
O                   1.35027600   1.45680000   -1.38590500  
H                   -0.27511600  2.37820700   -0.33469000  
H                   -1.13790000  2.88692700   1.09512200   
024
L_tyrosine
C                   0.57665200   -0.26821500  0.51014200   
C                   1.32705300   0.82806700   0.93946300   
C                   1.22912100   -1.23875300  -0.26169700  
C                   2.67501900   0.96047700   0.61357600   
C                   3.30236800   -0.01609000  -0.15911900  
C                   2.57067600   -1.12252200  -0.59699600  
H                   0.85856200   1.59051200   1.55556600   
H                   3.23982600   1.81941000   0.96691800   
H                   3.07160300   -1.88043000  -1.18829400  
O                   4.61682000   0.04998600   -0.51129700  
H                   0.67554600   -2.11020600  -0.60037300  
H                   5.00500400   0.84754400   -0.13683000  
C                   -0.89314300  -0.39626300  0.83099600   
C                   -1.80204200  0.06809100   -0.32584700  
H                   -1.13839600  0.19214300   1.72423300   
H                   -1.15995600  -1.43154700  1.05958000   
C                   -3.27902100  -0.29219200  -0.05321000  
H                   -1.53168300  -0.50066900  -1.22503400  
N                   -1.70994000  1.49209700   -0.68483700  
O                   -3.62013900  -1.29009900  0.52411800   
O                   -4.14709000  0.59703800   -0.55234200  
H                   -3.58807600  1.30885700   -0.93392900  
H                   -0.88559000  1.66809900   -1.24852900  
H                   -1.61409100  2.06059800   0.15285700   
034
Memantin
C                   -1.20722100  -0.77987900  1.29678100   
C                   -1.22260300  -0.82466300  -0.24747200  
C                   -0.00772500  0.04425900   1.79903200   
H                   -1.15640200  -1.80132600  1.69593500   
H                   -2.14588800  -0.34410800  1.66361200   
C                   0.10631600   -1.44641200  -0.73148000  
C                   1.29994000   -0.59893800  1.30288000   
C                   1.32844100   -0.63778600  -0.24151000  
H                   1.39409100   -1.61804300  1.70030100   
H                   2.16382800   -0.03300400  1.67469700   
H                   0.11211000   -1.49594500  -1.82912700  
H                   0.18152100   -2.48174800  -0.37195200  
C                   1.20328100   0.80988500   -0.76526300  
C                   -0.10508800  1.48292000   1.26042300   
H                   -0.01200100  0.06501800   2.89488300   
C                   -1.29617800  0.62709400   -0.77242500  
C                   -0.09897600  1.47331700   -0.27965900  
H                   0.73209100   2.09259000   1.61835300   
H                   -1.02611300  1.96091200   1.62163600   
H                   -2.23400500  1.09622800   -0.44298600  
H                   -1.31285500  0.62598500   -1.87151300  
H                   1.22590800   0.80835200   -1.86458000  
H                   2.05679000   1.41270900   -0.43309200  
C                   2.62791500   -1.27569500  -0.74141000  
H                   2.73105100   -2.30319700  -0.37394500  
H                   3.50238600   -0.70954200  -0.40095800  
H                   2.65722400   -1.30841700  -1.83665600  
C                   -2.41437800  -1.64263300  -0.75322500  
H                   -2.37056300  -2.67460800  -0.38631800  
H                   -2.43377700  -1.67857100  -1.84858200  
H                   -3.36309200  -1.20892100  -0.41655500  
N                   -0.12188400  2.86188700   -0.75874100  
H                   -0.98984400  3.30597200   -0.46525200  
H                   -0.14160800  2.86764400   -1.77673900  
021
Menadione
C                   1.39138600   -1.69569200  -0.00001000  
C                   2.73879900   -1.35280300  0.00000700   
C                   0.41689200   -0.69625300  -0.00002000  
C                   0.80234100   0.65335300   -0.00000400  
C                   2.15564800   0.99086500   0.00000900   
C                   3.12111300   -0.00982100  0.00001500   
H                   3.49437100   -2.13129500  0.00001100   
H                   4.17346300   0.25390200   0.00002800   
H                   1.06920300   -2.73042400  -0.00002300  
H                   2.42408200   2.04093900   0.00001900   
C                   -1.02375700  -1.07720000  -0.00006000  
C                   -0.23050300  1.72767700   0.00000700   
C                   -1.64637200  1.30448900   0.00000600   
C                   -2.04259500  0.01935000   -0.00000500  
H                   -2.36330500  2.12077100   0.00002300   
C                   -3.47826300  -0.40984400  0.00001500   
H                   -4.14916900  0.45142800   0.00005500   
H                   -3.69165800  -1.03357900  0.87412100   
H                   -3.69169500  -1.03352600  -0.87411800  
O                   -1.37875300  -2.24347700  0.00002700   
O                   0.06707400   2.91061000   -0.00001100  
031
Menthol
C                   -2.32464700  -0.21392900  -0.29304100  
C                   -1.57284100  -1.40932200  0.30388000   
C                   -1.55832500  1.07233100   0.03814000   
C                   -3.78000800  -0.14879100  0.17856600   
H                   -2.32630900  -0.33144200  -1.38746200  
C                   -0.08877100  1.04081400   -0.40248500  
H                   -1.59270600  1.23663300   1.12755000   
H                   -2.03579600  1.94393600   -0.42351800  
C                   0.68071500   -0.16635100  0.18951700   
O                   0.51166100   2.30875300   -0.13956200  
H                   -0.05169100  0.95285400   -1.49727200  
C                   -0.10776100  -1.45363600  -0.14588600  
H                   0.67880500   -0.05544500  1.28755800   
C                   2.16598100   -0.23010900  -0.28017000  
H                   0.37893300   -2.31619100  0.31589200   
H                   -0.06840100  -1.62383600  -1.23194500  
H                   -2.07256600  -2.34635100  0.02963000   
H                   -1.61656900  -1.34602400  1.40121600   
H                   -3.83449500  -0.03230800  1.26763000   
H                   -4.32354400  -1.06249900  -0.08476600  
H                   -4.30825200  0.69790000   -0.27258400  
H                   0.44220600   2.47059200   0.80805100   
H                   2.17240200   -0.00167300  -1.35634500  
C                   2.80442100   -1.61945800  -0.10386400  
C                   3.05578600   0.80832500   0.42641100   
H                   2.32669800   -2.38961200  -0.71418000  
H                   2.76493900   -1.94597700  0.94284300   
H                   3.86003500   -1.58213300  -0.39214000  
H                   2.70635200   1.82412500   0.24870400   
H                   4.08925400   0.72920300   0.07180700   
H                   3.07012100   0.62899100   1.50941300   
025
Metaraminol
C                   1.02634100   -0.76837900  -0.22979300  
C                   2.36701100   -0.54859900  0.08949700   
C                   2.85953700   0.75122800   0.20574000   
C                   1.99998700   1.82254700   -0.00975400  
C                   0.66314900   1.61079300   -0.33627100  
C                   0.16693600   0.30845200   -0.44078300  
H                   0.63832600   -1.77649900  -0.33104000  
H                   2.38143600   2.83548200   0.07007300   
O                   3.24028000   -1.57570600  0.29706300   
H                   3.90423800   0.90015100   0.45262500   
H                   0.00890700   2.45731400   -0.52044600  
C                   -1.29204100  0.07828600   -0.76930500  
C                   -2.24701300  0.43393000   0.40658000   
O                   -1.50494500  -1.26300800  -1.15708700  
H                   -1.55796200  0.75564600   -1.60243000  
C                   -1.94636200  -0.36103600  1.67623900   
H                   -0.94734100  -0.12949300  2.05103400   
H                   -2.00153000  -1.43461600  1.47715600   
H                   -2.66818400  -0.11690200  2.46338100   
N                   -3.60249400  0.09497000   -0.06366600  
H                   -2.12864700  1.50710100   0.62178900   
H                   2.77325500   -2.40849000  0.17214500   
H                   -2.46194200  -1.38889600  -1.05213800  
H                   -4.26091900  0.09940500   0.70806500   
H                   -3.93013000  0.78137900   -0.73726300  
030
Mexiletine
C                   1.51857900   -1.20694400  -0.16196200  
C                   2.88195000   -1.14221200  0.13027800   
C                   3.50709500   0.07902200   0.36049300   
C                   2.77269400   1.25704400   0.28596400   
C                   1.40608500   1.23668200   -0.00314700  
C                   0.79465200   -0.00702600  -0.21155900  
C                   0.83807300   -2.52364200  -0.44050700  
H                   3.26261200   2.21316500   0.44507300   
H                   4.56849900   0.11316000   0.58261900   
C                   0.61421800   2.51626400   -0.10715700  
O                   -0.54432300  -0.05821300  -0.55174800  
C                   -1.45462200  -0.13455900  0.54495900   
C                   -2.86475800  -0.35815300  -0.00108500  
H                   -1.42007200  0.79715500   1.13188500   
H                   -1.18768600  -0.96006600  1.21500200   
C                   -3.28413400  0.74237400   -0.98345700  
H                   -3.30993100  1.71763900   -0.48099600  
H                   -4.28480600  0.54296300   -1.38145600  
H                   -2.58552700  0.81099900   -1.82157000  
N                   -3.75554100  -0.52302900  1.15623700   
H                   -2.85326500  -1.31773300  -0.53328900  
H                   -4.67588600  -0.81011400  0.83602100   
H                   -3.89298300  0.37905400   1.60747500   
H                   1.27571400   3.36707400   -0.29105300  
H                   0.06023400   2.72955100   0.81542800   
H                   -0.11874100  2.46074500   -0.91585700  
H                   1.57516500   -3.31875400  -0.57915400  
H                   0.21533800   -2.46288600  -1.33745000  
H                   0.17862900   -2.82560200  0.38185300   
H                   3.45707400   -2.06254200  0.16887500   
014
Niacin
C                   1.86224000   1.18572900   -0.00001300  
C                   0.47393300   1.20484100   0.00012800   
C                   2.51064300   -0.04750900  -0.00011900  
C                   -0.20779400  -0.01313800  0.00017600   
C                   0.54347000   -1.19412300  0.00005400   
N                   1.87506100   -1.22427600  -0.00008400  
H                   0.02370600   -2.14764100  0.00009900   
H                   2.43586700   2.10556900   -0.00004500  
H                   3.59718100   -0.09341500  -0.00023800  
H                   -0.07730700  2.13729200   0.00021600   
C                   -1.68853500  -0.11726400  0.00037200   
O                   -2.29359000  1.09472000   -0.00019700  
H                   -3.24595300  0.91725200   -0.00051300  
O                   -2.30924300  -1.15226200  -0.00011800  
020
Paracetamol
C                   -0.18321600  -0.36096500  0.00000100   
C                   0.74374500   -1.41704100  -0.00000100  
C                   0.32015000   0.94365300   0.00000200   
C                   1.69505400   1.17320700   0.00000100   
C                   2.60012400   0.11626200   -0.00000100  
C                   2.10940600   -1.19017700  -0.00000200  
N                   -1.54368300  -0.72333300  0.00000100   
H                   0.37915200   -2.44026600  -0.00000200  
O                   3.95363300   0.28829400   -0.00000200  
H                   2.80960900   -2.01738400  -0.00000400  
H                   -0.33596100  1.79937700   0.00000400   
H                   2.05826000   2.19763000   0.00000200   
H                   4.15176000   1.23027200   -0.00000100  
H                   -1.70848300  -1.72133500  0.00000200   
C                   -2.75617200  -0.05944600  0.00000100   
C                   -2.78312400  1.45416000   -0.00000100  
H                   -2.28757200  1.86264800   0.88581000   
H                   -3.82890000  1.75929300   -0.00000300  
H                   -2.28756900  1.86264600   -0.88581100  
O                   -3.78117200  -0.71672700  0.00000100   
028
Pregabalin
N                   1.30920800   2.48735000   -0.14008400  
C                   0.81630000   1.54259500   0.85626600   
C                   0.05276000   0.29123200   0.34416500   
H                   0.15155200   2.07586000   1.54812100   
H                   1.67969400   1.22151200   1.44891200   
C                   -1.34877300  0.64967800   -0.21780900  
H                   -0.08767400  -0.35795500  1.22109000   
C                   0.88132200   -0.48738200  -0.71028300  
C                   -2.51584600  -0.21063300  0.30723300   
H                   -1.34199200  0.60100200   -1.31525900  
H                   -1.57140400  1.69512000   0.03056200   
C                   -2.38565800  -1.69353400  -0.06721900  
H                   -2.36379500  -1.82414700  -1.15603500  
H                   -3.23422100  -2.26878300  0.31707600   
H                   -1.47717100  -2.14577600  0.34398600   
C                   -3.85655100  0.35000000   -0.18614000  
H                   -2.50618500  -0.14019000  1.40486700   
H                   -3.98654700  1.39544100   0.11215300   
H                   -4.69814700  -0.22187000  0.21814300   
H                   -3.92134100  0.30560200   -1.28000900  
H                   0.57913800   2.75238500   -0.79386900  
H                   2.06615600   2.06637700   -0.67012400  
H                   0.99766100   0.13149000   -1.60265600  
H                   0.34816800   -1.39701700  -1.00812000  
C                   2.27985900   -0.82433100  -0.22434000  
O                   3.25942900   -0.17840200  -0.48366000  
O                   2.38320800   -1.90696400  0.59014300   
H                   1.52007600   -2.32331800  0.69865200   
037
Procaine
N                   3.505299     -0.087847    -0.257909    
C                   4.140819     1.228509     -0.415543    
C                   4.203847     -1.167278    -0.952819    
C                   5.594316     -1.453222    -0.385061    
H                   4.290284     -0.966180    -2.039447    
H                   3.593999     -2.070956    -0.852211    
H                   6.274489     -0.606134    -0.516197    
H                   6.038626     -2.311781    -0.898833    
H                   5.533358     -1.679369    0.683630     
C                   4.814443     1.738905     0.861878     
H                   3.386053     1.957726     -0.738228    
H                   4.879123     1.191737     -1.230551    
H                   4.088687     1.827710     1.676016     
H                   5.265248     2.723776     0.694575     
H                   5.600030     1.055284     1.194813     
C                   2.070350     -0.077946    -0.508593    
C                   1.311631     0.558374     0.659057     
H                   1.721161     -1.108817    -0.603942    
H                   1.797693     0.449567     -1.442069    
O                   -0.088721    0.680584     0.361090     
H                   1.647474     1.581413     0.844306     
H                   1.449983     -0.040814    1.561049     
C                   -0.852340    -0.417369    0.582844     
C                   -2.276274    -0.182546    0.260909     
C                   -3.180948    -1.235905    0.444471     
C                   -2.760749    1.042039     -0.215246    
C                   -4.525600    -1.076442    0.164359     
C                   -5.012864    0.152339     -0.314106    
C                   -4.105614    1.209542     -0.498177    
H                   -2.072130    1.865106     -0.359459    
N                   -6.348926    0.300891     -0.648114    
H                   -2.800996    -2.180607    0.815767     
H                   -5.214996    -1.902862    0.309975     
O                   -0.403818    -1.462643    1.000431     
H                   -6.990592    -0.343504    -0.212302    
H                   -6.699591    1.246048     -0.671957    
H                   -4.468303    2.163809     -0.868776    
031
Propofol
C                   1.23756900   0.27597000   0.09570900   
C                   1.20659600   1.61768700   -0.28196400  
C                   0.00277700   2.29024400   -0.46749400  
C                   -1.19882600  1.62131300   -0.27102700  
C                   -1.22581800  0.27638400   0.10527300   
C                   0.00690000   -0.37739600  0.27798600   
C                   2.53082400   -0.50184400  0.29445500   
H                   -2.13153500  2.15576900   -0.40887400  
H                   0.00187200   3.33518600   -0.75815900  
C                   -2.52924500  -0.49125600  0.29621200   
O                   0.07564800   -1.70128200  0.63360000   
C                   -3.73893000  0.40002900   0.60963300   
H                   -2.40981800  -1.14687800  1.17553000   
C                   -2.82645500  -1.39102300  -0.92345300  
C                   3.73814500   0.38146300   0.63513900   
C                   2.83185600   -1.38347200  -0.93529100  
H                   2.36492200   -1.17879300  1.14025000   
H                   2.13925500   2.15067700   -0.42707700  
H                   2.99710300   -0.76428900  -1.82411700  
H                   2.00226100   -2.06376800  -1.14154300  
H                   3.73301400   -1.98403500  -0.76916000  
H                   4.03815800   1.00918700   -0.21116600  
H                   4.59845500   -0.24551200  0.89045200   
H                   3.53269100   1.03787700   1.48638300   
H                   -2.98960900  -0.77502600  -1.81368700  
H                   -3.72534900  -1.99423600  -0.75641200  
H                   -1.99574500  -2.06868200  -1.14271700  
H                   -3.54019400  1.06634800   1.45381300   
H                   -4.60600700  -0.21940300  0.85910300   
H                   -4.01792600  1.01576800   -0.25153300  
H                   -0.80910100  -2.02854000  0.81903100   
026
Rasagiline
C                   0.48086100   -1.11520300  1.10414600   
C                   1.52538600   -1.97898100  0.77145000   
C                   2.50707000   -1.58050000  -0.13440400  
C                   2.46558600   -0.31005300  -0.71158100  
C                   1.42932900   0.55130200   -0.37470400  
C                   0.43257900   0.14324200   0.51917900   
H                   -0.27892300  -1.42876900  1.81295300   
H                   3.24407500   0.00270100   -1.40106400  
H                   1.57605900   -2.96362200  1.22451500   
H                   3.31839500   -2.25767900  -0.38187700  
C                   -0.58523300  1.25530800   0.71971200   
C                   1.18514100   1.97476700   -0.82113500  
C                   0.21624700   2.49855000   0.26486000   
H                   0.70644800   1.99263000   -1.80782100  
H                   2.10209800   2.56749800   -0.89356800  
H                   -0.43164200  3.30828300   -0.08532800  
H                   0.79036000   2.87837700   1.11630200   
H                   -0.88803600  1.32783200   1.77977200   
N                   -1.76078100  1.10614000   -0.15588800  
C                   -2.70229100  0.04146200   0.20833900   
H                   -2.26514000  1.98521200   -0.14457300  
C                   -2.46169400  -1.22996300  -0.47741800  
H                   -3.70983000  0.38071400   -0.06156300  
H                   -2.72622200  -0.13768700  1.29882700   
C                   -2.31774600  -2.28182900  -1.03983100  
H                   -2.16359000  -3.20708800  -1.53702500  
034
Rimantadine
C                   1.81567400   -1.16107600  0.98055300   
C                   1.48230700   -1.31448100  -0.51599700  
C                   1.22140400   0.16070200   1.50302800   
H                   2.90301400   -1.17243200  1.12894000   
H                   1.40743200   -2.00811200  1.54603900   
C                   2.08792900   -0.13908100  -1.30436800  
C                   1.82758400   1.33844300   0.71466100   
C                   1.49232700   1.18104100   -0.78165900  
H                   2.91549700   1.36987600   0.85577900   
H                   1.43014800   2.28923800   1.09212700   
H                   3.17987900   -0.13158900  -1.19559400  
H                   1.87512800   -0.25231800  -2.37513100  
C                   -0.31015900  0.15517400   1.32062600   
H                   1.45625800   0.27270700   2.56810500   
C                   -0.04810400  -1.32065300  -0.69126500  
H                   1.89193200   -2.26027400  -0.89013100  
C                   -0.67944500  -0.00136700  -0.17345000  
H                   -0.46450900  -2.17133300  -0.14033600  
H                   -0.30465500  -1.46115300  -1.75109800  
H                   -0.76865400  -0.65734900  1.89353900   
H                   -0.72084400  1.09315000   1.71327000   
C                   -0.03874900  1.16663500   -0.96352900  
H                   -0.44744100  2.12535100   -0.62420700  
H                   -0.28903100  1.07613000   -2.02950500  
H                   1.91275500   2.02330200   -1.34376200  
C                   -2.21723500  -0.03955800  -0.40840100  
N                   -2.80555200  -1.23052200  0.23084400   
H                   -2.35191400  -0.05870300  -1.50630100  
C                   -2.97337800  1.18609300   0.11675100   
H                   -2.58797600  -2.06384400  -0.30516500  
H                   -3.81786900  -1.15028500  0.22143200   
H                   -2.94879900  1.22437300   1.20944600   
H                   -4.02454400  1.13466500   -0.18964900  
H                   -2.56788700  2.12102100   -0.27540300  
021
Theobromine
C                   -0.413286    1.540291     -0.000039    
N                   0.991117     1.632081     -0.000036    
C                   1.965339     0.630255     0.000025     
C                   -0.799166    0.160574     -0.000019    
C                   0.111212     -0.878753    -0.000026    
N                   1.470582     -0.672084    -0.000068    
N                   -2.042224    -0.447280    -0.000021    
N                   -0.508417    -2.086677    -0.000037    
C                   -1.801021    -1.778711    0.000024     
C                   -3.331587    0.224342     0.000072     
H                   -2.605886    -2.499290    0.000040     
H                   -3.429476    0.856974     -0.884453    
H                   -3.430011    0.855817     0.885375     
H                   -4.117347    -0.532929    -0.000643    
C                   2.395480     -1.800493    0.000005     
H                   1.370736     2.569046     0.000011     
O                   -1.124658    2.528909     -0.000027    
O                   3.149211     0.897685     0.000087     
H                   3.403970     -1.392036    -0.001756    
H                   2.234930     -2.419783    -0.886191    
H                   2.237437     -2.417870    0.888015     
029
Trioxsalen
C                   -0.244622    1.615863     0.000044     
C                   -1.479841    0.981951     0.000014     
C                   -1.522062    -0.427904    -0.000013    
C                   0.922528     0.836777     0.000072     
C                   0.813439     -0.575740    0.000035     
C                   -0.410931    -1.254877    -0.000017    
H                   -0.177995    2.696716     0.000039     
C                   -2.860577    1.400158     -0.000028    
C                   -3.610493    0.272648     -0.000043    
O                   -2.816059    -0.856704    -0.000050    
H                   -3.239680    2.410288     -0.000049    
C                   -5.074164    0.027064     0.000032     
H                   -5.613252    0.976324     -0.000770    
H                   -5.378877    -0.545947    0.882972     
H                   -5.378686    -0.547369    -0.882039    
C                   -0.493180    -2.756138    -0.000052    
H                   0.008001     -3.176032    0.877652     
H                   0.008035     -3.175992    -0.877756    
H                   -1.533691    -3.084124    -0.000079    
C                   2.259823     1.404504     0.000032     
C                   2.442361     2.897497     -0.000122    
H                   1.974638     3.351248     -0.881012    
H                   3.501605     3.161027     -0.000152    
H                   1.974636     3.351445     0.880667     
C                   3.329208     0.575613     0.000081     
C                   3.214296     -0.871449    0.000400     
O                   1.918890     -1.372508    0.000083     
O                   4.121686     -1.661648    -0.000285    
H                   4.344430     0.953487     -0.000066    
029
Varenicline
C                   -2.068809    -1.185018    -0.597215    
C                   -2.819121    -1.237202    0.756019     
C                   -0.640783    -0.714366    -0.393422    
C                   -0.640783    0.714366     -0.393422    
C                   -2.068809    1.185018     -0.597215    
C                   -2.819121    1.237203     0.756019     
N                   -2.584214    0.000000     1.496881     
H                   -3.886677    1.433623     0.540918     
H                   -2.449108    2.071010     1.363133     
H                   -2.449108    -2.071010    1.363133     
H                   -3.886677    -1.433623    0.540918     
H                   -3.087374    0.000000     2.374755     
C                   -2.650037    -0.000000    -1.406106    
H                   -2.147544    -2.151267    -1.100899    
H                   -3.744099    -0.000000    -1.437547    
H                   -2.272629    -0.000000    -2.433166    
H                   -2.147544    2.151267     -1.100899    
C                   0.515020     -1.422568    -0.231206    
C                   0.515020     1.422568     -0.231206    
C                   1.737564     -0.715993    -0.065201    
C                   1.737564     0.715993     -0.065201    
H                   0.549404     -2.507026    -0.231370    
H                   0.549404     2.507026     -0.231370    
N                   2.893600     -1.414354    0.084701     
N                   2.893600     1.414354     0.084701     
C                   3.992704     -0.706993    0.232070     
C                   3.992704     0.706993     0.232070     
H                   4.926186     -1.252259    0.356255     
H                   4.926186     1.252259     0.356255     
