160799 -OEChem-12171809323D 42 43 0 1 0 0 0 0 0999 V2000 0.1899 2.4066 1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.8860 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0703 -0.4078 0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3092 -0.5429 -0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0599 2.1595 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1623 0.7110 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 1.9976 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 0.9424 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -1.7713 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -1.6208 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -0.2501 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 3.4156 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -1.5574 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -1.8938 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -1.6843 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 -2.7901 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.8018 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.2918 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -0.6274 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 0.6740 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 0.8225 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 2.8447 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 2.0065 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 1.8583 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 0.9445 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -2.6857 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -2.6047 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -0.0610 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -0.3223 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 4.2821 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 3.2854 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 3.6876 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 3.1869 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -1.1611 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -2.8812 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -1.8003 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -0.8841 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -2.6142 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -1.5992 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -2.8787 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -3.7036 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -2.7424 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 160799 > 0.6 > 1 2 > 9 1 -0.68 10 -0.29 11 0.14 13 -0.28 16 0.14 27 0.15 3 0.14 33 0.4 5 0.28 > 2.2 > 5 1 1 acceptor 1 1 donor 3 9 14 15 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 10 11 13 rings > 16 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0002741F00000001 > 38.8381 > 25.388 > 1 1 17762618799306674039 10967382 1 17978231891326167015 11578080 2 17314487276673417780 11680986 33 18340762753999745715 12553582 1 18336547118676100059 13140716 1 18410856538297153595 13380535 76 17043172134615696020 14178342 30 18196932395133409225 1420 336 18337113349968276083 14790565 3 17907315251172382164 15001771 113 18411146809377136764 15309172 13 17330004490717945728 15375462 189 18186811239959280130 15442244 35 18412833499306882635 16752209 62 17975689489751333663 16945 1 18192707843467153854 17990270 104 18339080522278253791 193761 8 18409732828976768412 19591789 44 17115803111425258239 19868273 325 18410859815256966870 20388701 513 18195226863646274962 20510252 161 17982447092637173992 20559304 39 18195807590216191419 20645477 70 18050562151980839751 20871998 184 17615422363001382920 20905425 154 18340773731709509148 21452121 199 18264190551969485274 21501502 16 18338801242404189359 21524375 3 17257930923295502876 22112679 90 18269573700658647563 2255824 54 17833554870172970685 23184049 29 18409442583407657899 2334 1 18338518641813828703 23402539 116 18053934070215788759 23419403 2 17543573925459904316 23526114 1 18338239382945264982 23530152 11 17041765863590972271 23552423 10 18121502624818524463 23557571 272 18057047900711255150 23559900 14 17478890481871301398 23598294 1 17903077733384424074 257057 1 18410280415547081798 2748010 2 18411414025036155007 3060560 45 17689150536076653341 3071541 250 18338807826309732703 33824 294 17689713490816275403 34934 24 18410571807655851212 352729 6 17255962269221937902 6338986 31 18336532854973444627 6992083 37 18270700679008561099 7364860 26 18126285478460497746 7832392 63 18411987987681206097 81228 2 18196088841733270619 > 323.4 4.51 3.76 0.97 0.17 1.81 -0.26 -4.01 0.42 0.61 0.22 -0.49 0.01 -0.29 > 657.263 > 187.7 > 2 5 10 $$$$