BOND CA CT1 345.0 1.500 ! Allow aromatic to CT1 carbon - rlaw 8/17/05 ANGL CA CT1 CT3 70.0 111.6 ! aromatic to aliphatic to methyl, rlaw 8/17/05 HA CT1 CA 40.0 109.47 ! aromatic to aliphatic to hydrogen, rlaw 8/17/05 CT1 CA CA 70.0 120.0 ! aromatic ring to aliphatic - trigonal - rlaw, 8/17/05 DIHE CA CA CA CT1 4.2000 2 180.00 ! Keep ring to CT1 rigid & planar. rlaw 8/17/05 CT3 CT1 CA CA 0.2300 3 180.00 ! Allow butyl group on ring to rotate. rlaw 8/17/05 corrected periodicity gbrannigan 8/01/08 HA CT1 CA CA 0.0400 3 0.00 ! Allow butyl group on ring to rotate. rlaw 8/17/05 HP CA CA CT1 4.2000 2 180.00 ! Keep ring to CT1 rigid & planar. rlaw 8/17/05 OH1 CA CA CT1 4.2000 2 180.00 ! Keep ring & OH group to CT1 rigid & planar.rlaw 8/17/05 CMAP ! propofol map CT3 CT1 CA CA CA CA OH1 H 24 !-180 10.249197153961838 9.269795261133702 6.946285892575246 4.105950307234808 1.554890275211801 -0.29242529420261265 -1.4033995299106417 -1.897631197791148 -1.9064631454729348 -1.541701277170457 -0.9307846038097196 -0.21157112127064737 0.37491962719339444 0.6320903980012369 0.40760131038027414 -0.1752943948665868 -0.9112100865384621 -1.569880422214833 -1.9652194203709539 -1.9635027531464784 -1.4426656894490613 -0.28859094697540105 1.6676309930982736 4.268084038378984 !-165.5 14.130605684928533 13.042551286196522 9.558992189366451 5.40644439886957 2.236567960612335 0.09069539898755591 -1.1345484926317333 -1.6641843387241866 -1.6961716068447357 -1.3695019079081274 -0.8089906154748925 -0.10769638988495592 0.49369304369793937 0.7899643010915535 0.6095697107815731 0.04537121157307944 -0.7177173721576234 -1.4687357359386428 -2.0502541109392216 -2.34601477540884 -2.166296198088109 -1.2171581390203254 0.8969608650379786 4.163468184464423 !-151 10.39841480167755 8.528263642004012 5.3937981684912835 2.108754222803113 -0.26584283719001095 -1.8145854122266192 -2.6657934027536943 -2.9991060211191902 -2.9265707857912444 -2.532046789033867 -1.903839320196341 -1.1186739388674463 -0.42441098876800654 -0.041992780901735256 -0.16616722599585598 -0.709644177488417 -1.4885556602976808 -2.2808165651831738 -2.8888315808378957 -3.1493774484145804 -2.847608231203201 -1.6760659669717082 0.64819106392545 3.892944154152313 !-136.5 3.9685863215648003 1.826491458849905 -0.2143990942436899 -1.950874026995206 -3.190996408802943 -3.987848327825846 -4.408421009270324 -4.516885562460513 -4.310883043730297 -3.8149880341668743 -3.0879436956229687 -2.2117628758680485 -1.4441641661651075 -1.0152290274329703 -1.1278084188328295 -1.6796621224644546 -2.4762995434093735 -3.27933081646365 -3.853724546480522 -4.005661589495417 -3.5526745191326956 -2.2888107782432354 -0.1707843954136351 2.368980229854995 !-122 -0.37726866967218187 -1.2108996534521308 -2.1689866035718235 -3.1150864698399667 -3.9163048662950732 -4.516510799397846 -4.861497714707921 -4.910380983660111 -4.636790155258802 -4.075599066954331 -3.301245227418673 -2.4158982155547593 -1.6850472569948312 -1.3287292718422514 -1.52551803741446 -2.142292013765632 -2.970117413590503 -3.7728579999201974 -4.346594892297004 -4.556894730753978 -4.3213626887260865 -3.5962113724066143 -2.49823190410192 -1.2866937829695153 !-107.5 -0.2952050058211988 0.2809123201653445 -0.1766466781482892 -1.2827373946489824 -2.649258297984514 -3.759601760386198 -4.428631741651789 -4.612531191536536 -4.369950992541105 -3.7976714539965046 -3.019023039768791 -2.1724399590114793 -1.5245708599192782 -1.279553231446716 -1.5840777086200473 -2.2678286021240717 -3.1153943306703575 -3.9014430144487755 -4.451234650446175 -4.683228214540719 -4.570865350920799 -4.1471069585442315 -3.485729162819769 -2.6647970796766205 !-93 4.3283707727923755 5.039846393554423 3.8179242048933224 1.5572627609490837 -0.8576280689858365 -2.649173609540228 -3.6433675507531946 -3.917331602563972 -3.683320432465014 -3.1014310553526383 -2.332833813596246 -1.5301600440498317 -0.9527323568649603 -0.7860501938104868 -1.1480602730415108 -1.8444430002282592 -2.6628321641376655 -3.3909129566288683 -3.870452088179944 -4.03523439679715 -3.848117573430641 -3.310393545386921 -2.347826108197021 -0.9209108253205668 !-78.5 11.186138636937102 10.240988773070631 7.06821715806828 3.1703507910085613 -0.0018963370016191864 -2.046442365101682 -3.007395546080701 -3.15179596624861 -2.826260862613385 -2.205549577579487 -1.441079939176688 -0.6532289690908377 -0.08919174895737843 0.08173242125266661 -0.24218337894049252 -0.8702730081788005 -1.5996971110724492 -2.2267005771660484 -2.5957425696941567 -2.6128429165330243 -2.181504670730745 -1.2017822849473108 0.5054409159489925 3.0063619995084836 !-64 11.197935441001512 9.600457500737814 6.415689153813298 2.868088439845584 0.13430252066430196 -1.6018014465503312 -2.4400247327264446 -2.621181460337337 -2.383595690701318 -1.8501397051133879 -1.1397965995399335 -0.36044480515622845 0.23220542261917923 0.45852523329156025 0.20253911995206555 -0.3635785586693765 -1.0445618886046506 -1.631738081936873 -1.9385391503060982 -1.8304967640317087 -1.183418742368779 0.12501482222296675 2.2271667736637455 4.97818751048482 !-49.5 10.011523166828658 8.84074813328535 6.071468493889251 2.8617765738041747 0.3247833341277786 -1.3646991005266176 -2.2783220174084695 -2.6052349051820483 -2.496949547049689 -2.0566878453069544 -1.3959000254341127 -0.6254370385795389 0.00046060569034005026 0.28664514488639753 0.08944731131589395 -0.4516324202794674 -1.146789697050056 -1.781338191203489 -2.1515643149126293 -2.1273877777542736 -1.5778683330578025 -0.3563659697453568 1.7121514967239368 4.430079802685677 !-35 10.25374430319405 9.757943590672056 6.953499289428265 3.3638966237090067 0.4542397459916115 -1.5332956021387438 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