16746376 -OEChem-04252407393D 47 50 0 1 0 0 0 0 0999 V2000 4.0487 -1.2654 -2.6478 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -2.6824 -0.0982 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 1.5262 -2.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -0.1440 -0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 1.9528 -0.2811 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1241 1.2603 1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0293 -0.2241 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0898 3.4608 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7359 1.1430 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 3.9713 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 1.7737 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 -0.8752 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 3.0218 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 4.2284 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -1.2691 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -0.7847 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -1.5739 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -1.2896 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -1.3930 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -2.1822 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -1.9833 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -0.6151 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -2.0918 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 -2.0024 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -0.6343 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.3279 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 1.7822 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.5245 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -0.7701 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 3.6647 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 4.9220 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 4.1842 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 1.1564 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 3.3833 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 3.9981 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 3.9877 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 5.3085 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -2.2000 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.1754 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -0.2652 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 -1.6515 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -2.7261 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -2.5178 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -0.0720 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 -2.5436 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0189 -0.1094 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 -1.3430 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 16746376 > 0.8 > 1 3 10 7 17 14 16 9 5 11 4 2 6 13 12 15 8 > 34 1 -0.11 10 0.14 11 -0.29 12 -0.14 13 -0.29 15 0.44 16 -0.15 17 -0.15 18 -0.14 19 0.11 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.15 3 -0.57 33 0.15 34 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.06 6 0.14 7 0.44 9 0.57 > 3.8 > 6 1 1 hydrophobe 1 3 acceptor 5 4 5 6 7 9 rings 6 12 16 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 5 6 8 10 11 13 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00FF878800000001 > 68.6477 > 30.52 > 11578080 2 18187630393339071356 11582403 64 14546187713463371504 11640471 11 17396987856211257128 12156800 1 15981213978894662848 12160290 23 17838892633869103740 12422481 6 17982415421770205016 12553582 1 18337941329553618775 12714826 92 18263638481178995119 12788726 201 18117273644925800579 13009979 54 17680131990125633954 133893 2 17982424277676075943 13533116 47 18193277614905307907 13681431 1 18271246122342785840 14251757 5 18042403530873047693 14347329 18 16372950134081456997 14713325 29 17554070757213084206 15664445 248 18271260364839747590 17980427 26 16555343977053671680 1813 80 18130515166596181790 20028762 73 16682891891457655567 20554085 129 11602823553087563126 20600515 1 18269015144578596359 21033648 29 17060052585056362587 21120745 212 18197800820562330548 22182313 1 18192403399179736005 22849341 161 18129965419772947395 23419403 2 18270663329593400061 23557571 272 18196365932197322350 23559900 14 17895477059369704583 3411729 13 18127125496748877217 4409770 3 17831292809862049109 5081480 168 18411701010909691317 5895379 119 16412986732287440537 59444896 2 17692584083442528120 6287921 2 17974286831174537435 6786 2 17327190247646112908 6823239 73 17677336163973409595 70251023 43 18198931153060032750 84936 31 17915451920632167644 9841814 1 18413103987256317890 > 522.89 8.54 4.61 2.08 8.47 5.94 0.37 -10.11 0.76 -3.7 -0.42 -1.41 0.33 1.46 > 1125.272 > 293.2 > 2 5 10 $$$$