042
Artemisinin 
C      -2.029280    1.758021    0.248604 
C      -2.937134    0.673877   -0.354878 
C      -2.451968   -0.772829   -0.091881 
H      -3.040236    0.801089   -1.436916 
H      -3.936795    0.777749    0.078717 
C      -0.581411    1.722668   -0.266170 
H      -2.040048    1.657964    1.339457 
H      -2.456473    2.741974    0.023942 
C      -0.015582    0.276148   -0.299227 
C      -0.334812   -0.566092    0.947084 
O      -1.692353   -0.808074    1.124294 
O      -1.652816   -1.285680   -1.134794 
C      -3.582450   -1.778369    0.054065 
C       0.341945    2.779199    0.421443 
H      -0.619478    1.974065   -1.332586 
C       1.500876    0.280323   -0.531712 
C       1.416075    2.126702    1.310465 
H      -0.289575    3.388559    1.079858 
C       0.964583    3.735470   -0.609183 
C       2.249535    1.033406    0.601744 
H       0.929739    1.703145    2.195637 
H       2.087048    2.901903    1.696144 
H       2.597216    0.315865    1.354217 
H       3.155789    1.470903    0.174027 
C       1.986314   -1.164657   -0.743373 
H       1.663612    0.819344   -1.472588 
C       1.518657   -2.109486    0.358942 
C       3.492856   -1.296660   -0.982086 
H       1.464774   -1.533402   -1.635662 
O       0.332305   -1.840354    0.969474 
H      -0.002400   -0.039598    1.844306 
O       2.101778   -3.114180    0.663125 
H      -4.119663   -1.572949    0.982652 
H      -3.173088   -2.789345    0.098581 
H      -4.273250   -1.700377   -0.788552 
O      -0.609662   -0.333643   -1.475440 
H       1.630018    3.210864   -1.303359 
H       1.550810    4.516558   -0.113597 
H       0.190092    4.226972   -1.207221 
H       4.073774   -0.962970   -0.117724 
H       3.793023   -0.699196   -1.848868 
H       3.751863   -2.339990   -1.166758 
034
Fluconazole 
C    -1.25506000    -1.35206500    -1.30430200 
N    -2.48180600    -1.25472300    -0.54915600 
C    -0.00002100    -0.91368600    -0.48404100 
H    -1.35204300    -0.76510500    -2.22060600 
H    -1.15044000    -2.40360000    -1.58497400 
C     1.25500500    -1.35211900    -1.30429300 
N     2.48175500    -1.25480300    -0.54914900 
H     1.35200600    -0.76517900    -2.22060800 
H     1.15035200    -2.40365600    -1.58494600 
C     0.00001100     0.60353800    -0.26427500 
O    -0.00003900    -1.55028600     0.76497000 
H    -0.00010500    -2.50614400     0.63901300 
N    -2.91402500    -2.31330100     0.18431400 
N     2.91395500    -2.31338900     0.18431900 
C    -3.99905800    -1.82997300     0.76482500 
C    -3.31703100    -0.20868800    -0.36434300 
N    -4.29465100    -0.53674600     0.45794300 
H    -3.17536900     0.74593800    -0.84774000 
H    -4.60291700    -2.43253400     1.42656700 
C     3.99900200    -1.83008400     0.76482400 
N     4.29462100    -0.53686300     0.45793900 
C     3.31700300    -0.20878500    -0.36434200 
H     3.17535900     0.74584300    -0.84773900 
H     4.60285200    -2.43265700     1.42656200 
C     0.00003300     1.44993000    -1.38476300 
C     0.00002100     1.24197600     0.98500800 
C     0.00006400     2.83512700    -1.29573300 
C     0.00005200     2.62930600     1.10916300 
F     0.00000400     0.56357500     2.12395900 
C     0.00007200     3.40933300    -0.03182400 
H     0.00005900     3.07553200     2.09511000 
F     0.00010100     4.73592600     0.08669200 
H     0.00002800     1.01140300    -2.37743900 
H     0.00008100     3.46285600    -2.17772000 
045
Imipramine 
C     0.14162000     1.74416100     0.78095000
C    -0.15673000     3.10344800     0.87371100
C    -0.46926600     3.85349900    -0.25672200
C     0.14604200     1.13119700    -0.48157900
C    -0.47537300     3.23894400    -1.50517200
C    -0.16433500     1.88680800    -1.61687600
H    -0.15784900     3.57468500     1.85248200
H    -0.70965500     4.90700300    -0.16218800
H    -0.71259100     3.81076800    -2.39631000
H    -0.15596800     1.41748800    -2.59414300
C     0.49262200     0.91712400     1.98498800
C     1.97830200     0.53291800     1.99121100
H    -0.11791500     0.00750300     2.00254200
H     0.27160500     1.47775100     2.89901300
C     2.48268100    -0.34706100     0.85656600
H     2.20812000     0.02419500     2.93563300
H     2.56838800     1.45963400     2.00244700
C     1.77114300    -0.69718800    -0.31459400
C     3.77718300    -0.85276500     1.01947800
C     4.38884900    -1.68467900     0.09210800
C     2.40624100    -1.52890600    -1.25547100
C     3.68779500    -2.02443800    -1.05830200
H     1.89353900    -1.77754700    -2.17526400
H     4.13546200    -2.66367100    -1.81230200
H     4.31373300    -0.58496400     1.92617900
H     5.39105900    -2.05985300     0.26736100
N     0.43829100    -0.26320500    -0.57045300
C    -0.36753000    -1.05825600    -1.50215500
C    -1.88055900    -0.93032800    -1.28671700
H    -0.08504600    -2.10328400    -1.34554000
H    -0.14010300    -0.83222200    -2.55745700
C    -2.34584400    -1.40117400     0.09542600
H    -2.37132800    -1.55267400    -2.04423800
H    -2.19696600     0.09988400    -1.47171300
N    -3.78895300    -1.62238300     0.16934100
H    -2.00834900    -0.68646000     0.87009300
H    -1.85812100    -2.35748900     0.32139400
C    -4.55596000    -0.39058900     0.05843900
C    -4.14788600    -2.34668600     1.37807700
H    -3.61558900    -3.30258800     1.41254800
H    -5.22248300    -2.55613900     1.37865000
H    -3.91192100    -1.79255800     2.30817200
H    -4.36013200     0.10164300    -0.89725900
H    -4.33218600     0.33316200     0.86702600
H    -5.62504000    -0.62133400     0.10047300
039
Lidocaine 
C     2.77650300     1.25494200    -0.12908800
C     4.09778300     1.04601500    -0.52134500
C     2.00415500     0.14709500     0.26368000
C     4.64118800    -0.23365100    -0.53579200
C     2.54334700    -1.14996900     0.28086200
C     3.86647500    -1.31524900    -0.13738600
H     4.69852400     1.89644500    -0.82849300
H     5.66816800    -0.38575800    -0.85069800
H     4.29337400    -2.31336800    -0.13221000
C     2.18847100     2.64480700    -0.13456100
H     2.88726600     3.35784500    -0.57815700
H     1.96282500     3.00587000     0.87837800
H     1.25400500     2.68510900    -0.70451500
C     1.74924600    -2.33723600     0.75659500
H     1.20642100    -2.10463800     1.67919300
H     2.40748900    -3.18749200     0.95181200
H     1.00173900    -2.62967900     0.01373300
N     0.66638700     0.38312600     0.69304400
C    -0.47057000    -0.14150500     0.11856200
H     0.53063600     1.16899300     1.31124200
C    -1.75936500     0.36132500     0.79256700
N    -2.95719800     0.04048700     0.04760400
H    -1.68305500     1.44919000     0.89445400
H    -1.77238400    -0.03789900     1.82828600
C    -4.07003200     0.93633100     0.36575900
C    -3.94205700     2.31630800    -0.28139500
H    -4.20737900     1.04259900     1.46010800
H    -4.98425700     0.46630600    -0.00708100
H    -3.07262300     2.87197500     0.08497100
H    -4.82775300     2.92092500    -0.06091300
H    -3.84438100     2.21881500    -1.36611200
C    -3.32412800    -1.37743300     0.14895600
C    -4.08902200    -1.87235700    -1.07749600
H    -3.90618400    -1.56949600     1.07110800
H    -2.40011500    -1.95197200     0.22560000
H    -5.03219200    -1.33694100    -1.22676000
H    -4.32905700    -2.93528700    -0.97027400
H    -3.47454500    -1.73918000    -1.97139600
O    -0.45160100    -0.94177400    -0.79329200
040
Morphine 
C     0.01461500    -1.73387800     0.60785700
C    -0.95941500    -2.70298300     0.87498900
C    -2.26495300    -2.54209400     0.40733800
C    -0.38772500    -0.65677600    -0.16163700
C    -2.67657000    -1.39179400    -0.27947400
C    -1.70015800    -0.42927600    -0.52602800
H    -0.71405100    -3.57916300     1.46725800
H    -3.00752900    -3.30708600     0.62325000
O    -3.96024500    -1.16184300    -0.67806600
C     1.39284000    -1.69717800     1.23669500
C     2.23725100    -0.43797600     0.88283900
H     1.99405000    -2.57416700     0.97255400
H     1.26595400    -1.73542600     2.32593400
C     1.37079000     0.84110400     0.64922500
C     0.45210700     0.53057800    -0.56030500
C     0.54063500     1.29417400     1.82310700
H     2.06491300     1.65077700     0.37847400
C    -0.66844300     1.56507000    -0.87558800
C    -0.50614700     2.09259700     1.61927600
C    -0.81023900     2.63073800     0.23695700
H    -0.02791300     3.37714200    -0.00244800
O    -2.09002900     3.22117200     0.12047800
H     0.79768800     0.94531600     2.82022400
H    -1.14281100     2.42818500     2.43391000
H    -4.50819800    -1.89900300    -0.38992100
O    -1.89723600     0.81104600    -1.05590100
H    -0.50288200     2.07923100    -1.82551100
H    -2.12376100     3.97201800     0.72123600
C     1.33547100     0.24322100    -1.79736400
C     2.34194000    -0.88665300    -1.51295400
H     1.86182500     1.16739400    -2.07063100
H     0.70594800    -0.03043600    -2.65196300
N     3.10343800    -0.71500700    -0.27316800
H     3.04967300    -0.98340800    -2.34227400
H     1.79580600    -1.83496500    -1.45525200
H     2.90677500    -0.24763700     1.72935000
C     4.24238900     0.17978100    -0.39698700
H     4.91003200    -0.19406900    -1.18040500
H     4.80361800     0.18602500     0.54349900
H     4.00055100     1.22939700    -0.64486700
034
Nevirapine 
C    -2.89152900    -0.71945900    -0.25181200
C    -3.53839000     0.29224700    -0.96146600
C    -1.56333600    -0.49580500     0.13923400
C    -2.85189700     1.46069400    -1.25235100
N    -1.58190400     1.66541300    -0.90224700
C    -0.94922600     0.71652200    -0.22025600
C    -3.60466500    -1.99682000     0.10934700
H    -4.56797200     0.16545100    -1.27765000
H    -3.33673200     2.27016100    -1.79182900
H    -4.57897200    -2.04666800    -0.38098800
H    -3.78244300    -2.07501300     1.19015900
H    -3.02650600    -2.87858200    -0.18729100
N    -0.91137500    -1.44641300     0.94360700
C     0.36049000    -1.96744100     0.84082300
C     1.37096800    -1.25856600     0.00613800
N     0.38422300     0.99985700     0.17408200
C     1.41256100     0.13047000    -0.24065200
C     2.44999800    -2.02743600    -0.43242100
N     2.45811100     0.71147900    -0.83568100
C     3.51502500    -1.42930700    -1.08740600
C     3.47343900    -0.04795900    -1.24156500
H     2.43608300    -3.08849100    -0.21266100
H     4.36121300    -2.00494600    -1.44225100
H     4.29618800     0.48034200    -1.71867900
H    -1.50221400    -2.05382800     1.49474800
O     0.63631200    -2.99655800     1.43406700
C     0.72673600     2.40246300     0.27560000
C     0.12456700     3.17208900     1.41537400
C     1.59228500     2.81778200     1.42944400
H     0.86224100     2.92256700    -0.66520700
H     2.32573600     3.59530600     1.25006500
H     1.91237700     2.04553200     2.11948600
H    -0.52468300     2.63365700     2.09637500
H    -0.17036700     4.19778800     1.22666100
031
Phenytoin 
C    -0.01186200     0.45741900    -0.01705000
C     1.32135700    -0.29895700    -0.04280800
C     2.32243000     0.01401400    -0.96169500
C     3.53033200    -0.68264800    -0.95239300
C     1.54958600    -1.31067100     0.89712000
C     3.75188900    -1.68839400    -0.01803200
C     2.75801100    -1.99693700     0.91003600
H     0.78180500    -1.54807400     1.62366000
H     4.29785800    -0.43199600    -1.67725600
H     2.92364300    -2.77638300     1.64632600
H     4.69247800    -2.22897800    -0.00984000
C    -1.21112300    -0.49793400    -0.07241600
C    -2.27027100    -0.44172200     0.83490200
C    -1.26881200    -1.42388400    -1.12143300
C    -2.36840500    -2.26108500    -1.27083400
C    -3.36867100    -1.28818900     0.68894700
H    -2.23702100     0.24431000     1.67217600
C    -3.42473900    -2.19485800    -0.36400400
H    -4.18099900    -1.23510400     1.40612200
H    -4.28120000    -2.85122500    -0.47499900
H    -0.43868400    -1.49747200    -1.81727000
H    -2.39621800    -2.97119200    -2.09061800
N    -0.11516300     1.46359200    -1.07965400
C    -0.03788000     1.36825300     1.24626200
C    -0.32821900     2.73858400    -0.61353600
H    -0.46757400     1.22670400    -1.99334800
N    -0.18302100     2.65302500     0.78347700
H    -0.24040200     3.46348200     1.38012800
O    -0.57866400     3.73600900    -1.24124600
O     0.05528800     1.01720400     2.39528500
H     2.15886200     0.80596500    -1.68255300
040
Ramelteon 
C    -0.14223900    -0.19555400     1.41037200
C     0.63547400     1.12116900     1.72091700
C    -1.31664000     0.29411200     0.58525300
C    -1.14391000     1.62489000     0.17377800
C     0.16573700     2.17983800     0.68905700
H     1.71714900     0.97375400     1.70900000
H     0.36855200     1.46100300     2.72612100
H     0.89240000     2.30588100    -0.12612600
H     0.05533700     3.17135000     1.14114600
C    -2.46839500    -0.38344600     0.21445300
C    -2.10495400     2.26092200    -0.60683800
C    -3.42608500     0.27539100    -0.55938000
C    -3.26988000     1.58775900    -0.98578400
H    -4.03700400     2.06794700    -1.58124000
H    -1.96260400     3.29205900    -0.91667000
C    -2.95862100    -1.79329000     0.45624500
C    -4.41835300    -1.69726200    -0.05123400
H    -2.91314000    -2.09967400     1.50558500
H    -2.37938600    -2.52593000    -0.11888300
O    -4.51154100    -0.49655000    -0.84944500
H    -5.12533000    -1.60725600     0.78250100
H    -4.72234700    -2.53838700    -0.67774300
C     0.67313000    -1.32334000     0.73064700
H    -0.50388600    -0.62799400     2.35194900
C     1.19798800    -1.07446000    -0.69255900
H     0.03659700    -2.21601700     0.68165000
H     1.52289800    -1.59093700     1.36730000
N     2.33002200    -0.15955500    -0.77947600
H     0.40066600    -0.68514000    -1.33269500
H     1.52702200    -2.03284900    -1.10464000
C     3.61143800    -0.57983100    -0.57304100
C     4.69177000     0.46965000    -0.83299300
C     5.91204800     0.27103400     0.06741600
H     4.27943100     1.47964400    -0.72338600
H     4.98678700     0.36927200    -1.88606500
H     5.66483800     0.46597100     1.11552900
H     6.72445200     0.94353000    -0.22158300
H     6.26091200    -0.76106600    -0.00368700
O     3.87323400    -1.72039200    -0.22726700
H     2.17191200     0.78176100    -1.09588800
039
Rizatriptan 
C    -0.59143100     0.72389700     0.66996400
C     0.39433400     1.61845700     0.23860400
C    -1.93256500     1.07754300     0.56278900
C    -0.00338500     2.87816100    -0.28898900
C    -2.29519100     2.32999800     0.02974800
C    -1.34345800     3.24471200    -0.39729800
H    -1.63695000     4.20769800    -0.80196300
H    -3.34737200     2.58822800    -0.04512700
H    -0.32335700    -0.24738800     1.07269800
C     1.83584100     1.57502000     0.20907200
N     1.14391100     3.55853400    -0.62032400
C     2.24006800     2.77208900    -0.31758000
H     3.23935700     3.13809500    -0.50054800
H     1.18351400     4.48458500    -1.00704900
C     2.71435000     0.44005200     0.64511700
C     2.71405900    -0.72900200    -0.35848800
H     2.38584400     0.08622100     1.62936600
H     3.74657000     0.78552700     0.76631900
N     3.63572000    -1.80133400     0.00534000
H     3.02811000    -0.33603900    -1.33176900
H     1.68000800    -1.10313300    -0.49261700
C     3.18891500    -2.56541800     1.16077400
H     2.21614600    -3.06905300     0.99602300
H     3.08997200    -1.92056900     2.03754700
H     3.93016200    -3.33464900     1.39918600
C     3.89743900    -2.68081600    -1.12364300
H     4.29902000    -2.10280600    -1.96188600
H     2.99635700    -3.21688600    -1.48053400
H     4.64227700    -3.43219400    -0.84165200
C    -3.01166000     0.11903500     1.02572400
N    -3.03769800    -1.13901200     0.28352600
H    -3.99796400     0.57939600     0.92292900
H    -2.87789200    -0.15572300     2.07511900
N    -2.25215900    -2.18043000     0.65344200
C    -2.50802800    -3.07686100    -0.28747100
N    -3.40147000    -2.68424500    -1.23405500
C    -3.70568000    -1.45909700    -0.84191100
H    -2.04012500    -4.05008400    -0.28340300
H    -4.39345600    -0.78242700    -1.32660100
029
Thalidomide 
C    -3.73001000     1.16842300     0.16058400
C    -4.79290500     0.26105900     0.12509700
C    -2.45317600     0.65985800    -0.00146600
C    -4.56915900    -1.10508500    -0.06741300
C    -3.27533300    -1.60867600    -0.23100800
C    -2.22983600    -0.70284900    -0.19343100
H    -3.89144500     2.22951200     0.31145200
H    -5.80846200     0.62090400     0.25055100
H    -5.41459900    -1.78435400    -0.08838500
H    -3.08984200    -2.66627700    -0.37868200
C    -1.13626900     1.35578900    -0.00515400
C    -0.76267300    -0.92480100    -0.32981800
N    -0.18157500     0.35123100    -0.24412800
C     1.24095900     0.59467200    -0.18000600
C     1.82375000    -0.07837700     1.07352700
N     3.18393400    -0.34649400     1.02010500
C     1.99872300     0.19625300    -1.45334800
H     1.33738800     1.67726800    -0.02154800
C     3.49180000     0.48444800    -1.27761500
H     1.60089400     0.75898100    -2.30218400
H     1.83241200    -0.86595300    -1.65107700
C     4.08138600    -0.15356700    -0.03305100
H     3.66386000     1.56641800    -1.19425600
H     4.08141800     0.13692000    -2.12789200
H     3.57607200    -0.76877100     1.85425900
O    -0.88355900     2.52592000     0.14947500
O    -0.15409700    -1.95547000    -0.49162200
O     1.16795600    -0.33116900     2.05456700
O     5.24123200    -0.46686800     0.08689700
043
Valacyclovir 
C     5.76897200    -0.13911900    -0.15383500
N     5.49490500     1.26371300     0.01467400
C     4.53920600    -0.87559700    -0.04193300
C     3.36024200    -0.17890900     0.19896300
N     3.16440300     1.15361000     0.34181100
C     4.27757400     1.83652200     0.24856800
H     6.32887000     1.83524000     0.00150600
O     6.90911800    -0.49792600    -0.34764100
N     4.25464000     3.19771400     0.44362600
H     3.32072800     3.57993700     0.42649500
H     4.93294300     3.74997600    -0.05878700
N     4.29955100    -2.23483700    -0.11900100
N     2.37884700    -1.13797600     0.28023000
C     3.01591600    -2.35162000     0.06943400
H     2.45788300    -3.27696700     0.07474400
C     0.97253300    -0.90516100     0.43955600
O     0.38655400    -0.77555700    -0.84014100
H     0.83931500     0.01467900     1.02164800
H     0.54546800    -1.75129000     0.99382600
C    -0.87394900    -0.13223400    -0.85328100
C    -2.00627100    -1.09294200    -0.47729200
H    -1.02711700     0.22401300    -1.87643400
H    -0.88327800     0.73341300    -0.17710100
O    -3.28340300    -0.46079100    -0.65770300
H    -1.91350200    -1.42501300     0.55964800
H    -2.00380000    -1.95653800    -1.14555700
C    -3.73858700     0.29374300     0.37633700
O    -3.11892000     0.46360700     1.39652100
C    -5.10550500     0.89337400     0.04754600
C    -6.19683500    -0.20097600    -0.03879000
N    -5.08340800     1.69638500    -1.18029600
H    -5.33976500     1.55905700     0.88474700
C    -6.18158600    -1.11745600     1.19230500
H    -5.22933000    -1.64373400     1.30970600
H    -6.96879700    -1.87329500     1.11346000
H    -6.36008100    -0.54569200     2.11018400
C    -7.57923100     0.43393400    -0.23307000
H    -5.96508600    -0.81017500    -0.92325900
H    -7.58247800     1.11271900    -1.08753600
H    -7.87088600     1.00620900     0.65590800
H    -8.33743900    -0.33926500    -0.39274900
H    -4.71337000     1.13398900    -1.94157100
H    -4.45450900     2.48646100    -1.07153800
038
Zaleplon 
C     0.90556500     0.31889700    -0.11451400
C     0.02438000     1.33752700     0.26885700
C    -1.41796100     1.27084900    -0.02310500
C     2.27123000     0.42573300     0.13540200
C     0.53737200     2.48028700     0.89776700
C     2.77051100     1.57162100     0.76105900
C     1.90169200     2.59000300     1.13619600
H     2.29195100     3.47241000     1.63115500
H    -0.13448200     3.26577200     1.22374500
H     3.83244000     1.65897800     0.94624700
H     0.51952400    -0.55580100    -0.61666600
C    -2.16933200     2.36714300    -0.39383700
N    -2.11189600     0.08850100     0.05989400
C    -3.54842900     2.23403400    -0.65466800
N    -4.20566400     1.09532000    -0.57016600
H    -1.68129000     3.32415800    -0.51433300
H    -4.12464100     3.10617200    -0.95266900
N    -1.60401100    -1.11668400     0.42571600
C    -3.48624500     0.02728700    -0.20958600
C    -2.64455600    -1.94359100     0.38318700
C    -3.84229400    -1.31359600    -0.00117500
H    -2.50706900    -2.98462300     0.63559900
C    -5.12183100    -1.89153500    -0.14264400
N    -6.16224500    -2.38918400    -0.25215000
N     3.13509600    -0.65027100    -0.23836100
C     2.82919500    -1.97878500     0.31075100
C     3.32532500    -2.16187800     1.74816900
H     3.25905800    -2.73840500    -0.34289300
H     1.74613100    -2.12198400     0.27877200
H     4.41379200    -2.06557700     1.80949000
H     3.04737800    -3.15237900     2.12164700
H     2.88066900    -1.41235100     2.40924800
C     4.26984900    -0.37366000    -0.98582000
C     5.16881100    -1.54801300    -1.34583500
H     5.50758700    -2.10218100    -0.46591700
H     6.03311700    -1.13935100    -1.86793800
H     4.65828500    -2.25404300    -2.00889800
O     4.53236300     0.75393600    -1.36029400
