139496813 -OEChem-12282220013D 47 48 0 1 0 0 0 0 0999 V2000 0.1357 -0.8211 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -1.6445 2.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -1.5780 -1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5002 -0.6146 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -2.1876 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.6937 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 0.5254 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -0.7030 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.2774 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -2.0505 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 0.2146 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.0419 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -1.1010 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 1.0111 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 1.4709 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -0.3567 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 2.4999 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 1.8438 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 3.3116 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 2.7976 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 1.3114 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.1497 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -0.1920 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -2.7647 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -3.2879 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -3.3696 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -2.2796 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 0.1346 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.1067 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 -2.5028 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 0.4881 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 0.8948 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 0.6077 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 1.9025 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -0.2191 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 2.9057 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 2.6224 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 3.2425 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 2.9563 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 4.3664 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -1.4123 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 3.6809 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 2.3123 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 3.1387 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 0.3231 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 1.9728 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 1.2534 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 10 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 139496813 > 0.8 > 1 26 8 12 28 25 7 5 23 32 17 19 20 16 29 33 9 14 21 15 31 24 18 34 27 4 22 3 11 2 13 10 30 6 > 23 1 -0.36 10 -0.18 11 -0.14 12 -0.15 13 0.08 14 0.14 15 -0.29 16 -0.15 18 -0.28 2 -0.53 20 0.14 21 0.14 24 0.15 3 0.42 30 0.15 31 0.15 34 0.15 35 0.15 41 0.45 5 -0.29 7 0.14 8 0.08 9 0.03 > 5.4 > 6 1 1 acceptor 1 19 hydrophobe 1 2 donor 3 18 20 21 hydrophobe 6 1 3 5 8 9 10 rings 6 8 9 11 12 13 16 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 08508D6D00000001 > 49.2781 > 30.476 > 10692045 39 17896308126149303682 10764073 3 17824527592442311202 11543360 7 18131063780713394023 11552529 35 17171518007267856362 11578080 2 18339940246393396403 11725454 13 18411971468730622486 12403259 415 18339094751668156510 12549972 3 17970936386810367178 12633257 1 17022899081751389628 12788726 201 16374425892980960427 12892183 10 17532935120090884266 13103583 49 16877933988762868200 13134695 92 17840612317790664230 13140716 1 16951984842873810627 13544653 18 11602808143071698766 13965767 371 16951399906608156685 14178342 30 17458639925206375291 14251732 17 18409161109032210688 14251740 57 9582359856642756885 14251764 30 12252455576186140344 14468879 13 18412826893309590937 14957384 54 18125432258239411600 15061688 2 18413103978792580932 15163728 17 18342455937039140256 15295992 7 17969795068292425243 16945 1 17025189364815210859 17980427 26 18118103810823005287 1813 80 16338395725852053382 193927 3 11674871174279909920 19752476 56 18267583494734921617 20775530 9 9295280625767254013 20871999 31 12607140516154740570 21033648 29 18336836363643833580 212916 134 17604154727302149197 21304303 282 17056639838444631326 21307412 95 9799426490207004817 21401589 2 18409172116933521225 21452121 103 18338229345595930268 21475661 188 18408885114106936540 23557571 272 18043274446887401239 23559900 14 17895207545323129566 27216 239 18191023606480874168 2838139 119 18342728620328903620 34797466 226 18129659670269028677 484985 159 8573343541521430604 495365 180 18190746336578151559 5104073 3 17968945163511596497 5486654 36 7997698622671967741 56616090 13 18338795603233644133 58807428 26 16877942694465937539 5895379 119 17339560388955854721 7097593 13 14346085273063169150 7970288 3 10737552904743274432 90316 7 16008745848695692119 9981440 41 18408881862642302203 > 420.43 10.06 3.48 1.93 1.52 1.48 0.68 14.24 0.57 0.29 -0.52 0.1 -1.27 2.65 > 872.038 > 241.1 > 2 5 10 $$$$