4708607 -OEChem-05191320353D 55 59 0 1 0 0 0 0 0999 V2000 -8.1646 0.9996 1.4831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.6217 0.4004 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -1.9093 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -3.0836 -1.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 1.4067 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 4.7514 -1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 -0.1931 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -2.0304 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -1.2839 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -2.7205 -0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -0.1245 0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9274 -0.3562 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -1.4256 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 1.1639 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -2.0662 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 0.4307 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -1.6601 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -0.0484 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -1.1934 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 1.4530 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 2.0806 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 0.6326 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 2.6586 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.2862 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 -1.6558 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -2.7212 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 3.5752 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -1.6647 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7779 0.1661 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9371 -0.9740 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -3.8330 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -1.3604 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 4.9834 -3.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 0.2171 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 1.4894 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 1.6317 3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -0.2202 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 0.7556 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 1.8762 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 1.5207 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 2.8187 -2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 3.9971 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -2.5421 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9291 -1.3430 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 -4.3877 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -3.4566 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -4.5377 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 4.2496 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 5.9646 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 5.0330 -3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.5775 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 0.3908 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 2.3463 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 2.5846 3.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5028 0.8086 3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 32 1 0 0 0 0 7 34 1 0 0 0 0 8 32 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 29 2 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 35 36 2 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > 4708607 > 1 > 8 22 17 24 16 9 7 20 19 21 18 26 4 23 11 12 5 15 25 6 14 2 10 1 13 3 > 46 1 -0.18 10 -0.57 11 0.58 12 -0.12 13 0.09 14 -0.14 15 0.62 16 0.47 17 0.44 18 0.09 19 0.08 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.05 27 0.08 28 -0.05 29 0.18 3 -0.16 30 -0.15 31 0.18 32 0.81 33 0.28 34 0.42 35 -0.29 36 -0.3 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.43 8 -0.57 9 -0.42 > 7.4 > 11 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 2 10 17 26 28 rings 5 9 11 12 13 15 rings 6 14 20 21 23 24 27 rings 6 18 19 22 25 29 30 rings 6 3 12 13 16 18 19 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0047D8FF00000008 > 95.1704 > 55.94 > 10165383 225 18060416924798077914 102385 1 17538018234723019131 10930396 42 18115288065203390944 11297750 10 18053388695749012942 11445158 3 18409734006246292407 12166972 35 18340779156854395715 12539765 74 15913057495135142423 12741549 16 17240485779967848061 13383668 362 18267871769008625715 13590594 115 18260838051429108197 14020679 6 18041277784952597098 14068700 675 18343587317851786289 14415361 192 16878211009853283620 14849402 71 18189067532946917477 14955137 171 18339095795714760267 15131766 46 16772086246782917392 15160629 57 17969783175786887612 15439362 3 18044666522955366093 15840311 113 17988931046119141553 15849732 13 18343866606584622055 17980427 23 18060419123267263655 1813 80 18261120638089691911 18336668 15 18341898476565613217 18365409 1 17559947895935143087 18393751 57 18269259309960240978 19309040 13 14206209978419293036 20642791 178 18194687187772483766 21703447 108 18120364372708032554 23559900 14 18343863312877605763 24771293 8 18342452677359169058 24771750 20 17899997210909283245 25019877 29 17561365075833160326 3178227 256 18264228962817101403 34797466 226 16845580789942297870 350125 39 18202284697778492707 4073 2 18343302591379961667 4149490 64 18116436045875082315 57307002 29 11599153435494032464 7399639 24 18341038633072172902 > 701.4 17.35 4.95 2.06 7.45 4.57 -0.04 -3.48 -13.29 -5.13 4.89 -2.52 2.42 1.03 > 1535.202 > 383.5 > 2 5 10 $$$$