10231 -OEChem-09042103063D 30 31 0 0 0 0 0 0 0999 V2000 -2.9090 0.0040 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 2.2920 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -1.6252 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -2.2146 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 0.7141 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.1132 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 1.4197 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.6209 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -0.9316 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 1.7535 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 1.0426 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 1.3880 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 1.2842 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -2.4365 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -2.7224 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 0.5399 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 2.7894 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 1.9467 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 0.2572 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 1.5081 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 1.6546 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 2.1286 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -2.7397 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -1.8966 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -3.3412 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -2.3132 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -3.8085 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -2.5061 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 0.7730 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -0.3096 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 10231 > 0.6 > 1 12 10 11 5 13 6 8 4 9 3 7 2 > 20 1 -0.36 10 -0.15 11 0.28 12 0.56 13 -0.29 14 0.28 15 0.28 16 -0.3 17 0.15 2 -0.36 22 0.15 29 0.15 3 -0.36 30 0.15 4 -0.36 5 -0.14 6 0.08 7 0.08 8 0.08 9 0.08 > 4.6 > 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 6 7 12 rings 6 5 6 7 8 9 10 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000027F700000001 > 57.1144 > 35.684 > 10062212 137 18337099125622310186 10967382 1 18339638936719622425 11206711 2 18194675088828284734 11680986 33 18339645538311495594 12138202 97 18260820518876233503 13140716 1 18122900099607606921 13380535 21 18411426102383997058 13380535 76 18411691067664670850 13380536 305 18050007692512286043 13538477 17 18115292479923348880 16945 1 18339069488570515545 193761 8 18411133628049048667 20510252 161 18125443261423196176 20588541 1 18411979187019065993 20645476 183 18186800279218337372 20871998 184 18196652015214654823 21501502 16 18410566267148325074 22802520 49 18272657895589458736 2334 1 17689989459365006585 23419403 2 16982425998761532175 23493267 7 18186238441761536536 23526113 38 17775288283464127648 23552423 10 18051123692804451945 23559900 14 18054508007329224902 25 1 18341048510605520580 2748010 2 18265608797636823589 7364860 26 18127967516966607022 9999458 23 17904208023048789765 > 305.8 5.47 2.9 0.81 3.34 1.6 -0.03 -1.76 1.2 -1.29 0 0.23 0.05 0.56 > 650.574 > 171.7 > 2 5 10 $$$$