24792623 -OEChem-04242405183D 64 69 0 1 0 0 0 0 0999 V2000 -5.3947 2.5654 -2.8642 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 5.4372 -1.0908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -2.4668 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 0.2113 1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -2.6945 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 1.8888 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 0.1474 1.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.1457 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -0.3852 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.2843 1.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7357 -1.6786 1.6051 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5245 -0.4802 2.2005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5628 0.7442 2.1153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2963 -1.8195 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -1.7074 3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -0.4211 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -1.5708 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -1.1711 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.6965 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 1.9234 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -2.5920 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.5930 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -3.1824 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -2.6514 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -0.6561 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -0.2887 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -2.0725 -3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 2.9314 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 2.0018 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 4.0178 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 3.0882 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 0.8837 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 -1.3687 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 4.0962 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 0.9764 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -1.2760 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 -0.1034 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -2.6057 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 -0.6807 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 1.0871 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -1.4857 3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -1.1400 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -0.5386 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -2.9553 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.2894 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.1260 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 0.4498 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -3.8086 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -3.4985 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -3.4016 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -2.0925 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -3.6897 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -0.2974 -4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 0.0180 -3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -2.0685 -4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -2.7165 -3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 2.8793 2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 1.2170 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 4.7954 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 3.1313 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 1.7244 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -2.2847 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 -2.1139 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8105 -0.0469 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 34 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > 24792623 > 1 > 1 3 5 8 9 4 7 6 2 10 > 38 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.3 19 0.69 2 -0.18 20 -0.14 26 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.11 36 -0.15 37 -0.15 4 -0.57 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.8 > 12 1 1 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 10 17 19 rings 5 8 11 12 14 16 rings 6 18 21 22 24 25 27 rings 6 20 28 29 30 31 34 rings 6 26 32 33 35 36 37 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E2F00000001 > 112.5556 > 61.6 > 10556698 54 18188473702200205773 10985338 15 17968664942575671763 11115154 58 17917710150671843777 11445158 3 17695954181033843143 11477941 20 17693426245805065188 11513181 2 18266443486129479541 11578080 2 17387413652189892456 11966995 178 18194942091137651165 1200032 147 15503234262455419957 12160290 23 17549571521440914898 12788726 201 17760387499830984304 13149001 5 18334586749467218939 133893 2 17773057416824956642 14068700 675 15769487612923552927 14114206 34 18046647619675261504 15219462 58 16558193850894416123 15439362 3 18042666463843770129 15775530 1 18045516445427468755 17909252 39 17917423272177550257 20764821 26 16227146172985529511 20775438 99 17984685969153638503 20775530 9 16486699043490135415 21857420 4 17902201461130101988 22182313 1 17972612248952992819 23559900 14 18201424871106186567 238 59 18198627820372091368 24893989 43 16758247560591208733 26353 1 18198924542878374092 3388396 114 18124068726651198028 3493558 16 14642419226000286534 35225 105 11974271587995264396 376196 1 17907546449461977417 4017518 198 17557986419532474868 4066623 53 18050834529920587028 4112364 45 13117996721328299885 44802255 64 17255695608406155148 46194498 28 18341320197963537839 469060 322 17629503916203859102 5081480 168 18339094738925900213 508180 173 18188774937962533669 513532 50 18338502140539123293 5223283 242 18128814141231354781 550186 7 17248930282673017388 70251023 43 18130802169607064059 > 730.83 10.18 5.2 3.71 12.9 7.11 1.45 -1.26 11.99 -4.27 -0.27 -2.1 -1.78 4.61 > 1596.414 > 406 > 2 5 10 $$$$