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SI_40Drugs_DFT_geo.xyz
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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