1889993 -OEChem-09272321053D 39 41 0 0 0 0 0 0 0999 V2000 -0.4834 -1.9615 0.3253 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 1.7665 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.3056 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -0.2908 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 0.4324 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -0.7915 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.4269 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.2781 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.2650 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -0.3343 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.6623 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 -1.4973 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7996 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -1.2725 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.9222 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -1.9495 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 2.4171 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 0.3026 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.9540 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 1.2407 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 0.6431 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 0.3856 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -1.1301 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 -1.4809 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 0.0511 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -1.3441 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 -1.8432 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -2.3672 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0620 -0.8230 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 2.3893 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -2.2550 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 1.6686 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -2.8669 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 3.4863 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -1.6911 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 2.2234 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 1.0880 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.2478 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 1.3523 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 1889993 > 0.6 > 1 20 16 24 29 21 23 10 8 27 28 26 11 4 30 5 22 6 17 25 2 13 3 18 12 7 19 9 14 15 > 27 1 -0.08 10 0.05 11 0.17 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 0.16 18 -0.14 19 -0.15 2 -0.62 20 -0.15 21 0.14 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 5 0.17 7 0.05 8 -0.15 9 0.33 > 4 > 6 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 3 9 11 16 rings 6 10 14 15 18 19 20 rings 6 2 5 7 8 13 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 001CD6C900000001 > 49.0858 > 30.446 > 10 15 18262794185904958464 10050765 1 18122063109619135795 10299344 5 17203610410925649407 10591671 39 18260555536447423614 10595046 47 18410009892879264394 10968037 39 18409165520232525599 11089746 13 13695589961754510431 11315181 36 17167869681557825473 11488393 25 17416137070315888863 11524674 6 15482670208635715135 11646440 116 18060700611050157944 12107183 9 17474950926589995296 12166972 35 18186241740349784436 12236239 1 17967248667860231402 12403259 415 18059564793789431000 12616971 3 13254785854679879248 12730499 353 18272934921207254894 12916748 109 18411419501377881146 13073987 5 18339359665488363634 13631057 29 18335700577086428299 14123256 10 18410574002336601591 1420 363 18410014342713387275 14251752 14 12679189284098204770 14251764 18 18260544507915627002 14528608 73 18410852140466653772 14856354 85 16128657488015955887 14933364 13 18343866606167851545 15142383 8 13398636026035901315 15196674 1 18339641135932879400 15461852 350 13623538965123985531 15537594 2 12319739154812335084 15778101 99 18198627636184818033 17093844 174 9727627298290796613 17844677 252 18343026562141447184 17980427 23 13984663595201810303 18335252 98 18411985775298814691 18608769 82 18339922730984207698 19427546 20 18334854971204060845 19489759 90 14273452566119816909 20645477 70 17560808667911236038 20681677 155 10807929362691985389 21150785 3 17821732757931810038 21267235 1 18413112766163903533 21521721 280 18059575835997329211 220451 1 16128371571320524302 22079108 93 18409725183897733318 221357 26 18130785651163006088 22896161 15 18409730681403079239 23035841 295 17704353286276299367 23402539 116 18413100667203990862 23402655 69 18202280269762214164 23559900 14 18272081747491758928 23569917 315 18114186311276639058 283562 15 18336547119382436497 34797466 226 17632302298145999220 3545911 37 18413670223365667748 3633792 109 11603082973797124143 4073 2 18187653470556697883 4258327 124 17096386088439911934 4325135 7 18411981377658005063 474 4 18040720268628085516 474229 33 18409449198132105931 5104073 3 18339920394716775337 5207 217 18259703415036182179 5312625 73 18343298171493597130 53794403 172 18190744335350764708 5486654 2 18409165537117307363 59682541 35 18336549425452710131 59755656 215 18335423464915827426 59755656 520 17967525800842056842 6328613 192 9727626232891597683 9862886 166 17095531738215139211 9996256 80 18342458131788605219 > 426.06 17.76 2.03 0.72 0.74 0.33 0.01 -0.88 0.62 1.3 -0.17 0.1 -0.05 0.57 > 909.794 > 240.2 > 2 5 10 $$$$