54680316 -OEChem-04262415463D 53 55 0 0 0 0 0 0 0999 V2000 6.5404 1.9488 0.4105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 0.3467 -2.0753 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 2.8673 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 0.9792 2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 3.2551 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -1.8479 -1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -1.0478 0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 0.9830 -0.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -1.9640 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.6141 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -1.9938 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -1.9468 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 0.4787 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -0.3320 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 1.2578 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.1781 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 1.7619 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -1.4237 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 2.0739 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -1.4414 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 2.0710 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 1.9716 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.9493 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 0.1507 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.6082 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 -1.4403 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 -3.0722 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 0.5918 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -1.1669 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -0.0670 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 -2.3799 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -2.6962 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -2.9561 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -1.5898 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 0.3331 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -2.5108 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -0.9918 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 3.1015 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 1.5990 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2634 2.1277 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 2.9934 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2428 1.4242 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 2.0391 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 2.5776 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 0.6655 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 -2.4728 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 -2.2421 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -0.5826 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -1.1431 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2774 -2.7370 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 -3.4093 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 -3.9012 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -1.6807 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M END > 54680316 > 0.8 > 10 34 19 18 33 35 21 40 36 26 37 42 39 38 31 27 28 20 1 12 22 23 30 14 24 16 8 41 29 32 3 25 15 2 6 9 13 17 11 5 7 4 > 32 1 -0.18 10 -0.14 11 0.14 12 0.3 13 0.01 14 0.12 15 0.3 16 0.62 17 0.09 18 0.44 19 0.62 2 -0.19 20 0.62 23 -0.14 24 -0.15 25 -0.15 26 0.3 27 0.3 28 0.18 29 -0.15 3 -0.53 30 0.19 4 -0.57 44 0.45 45 0.15 46 0.15 5 -0.57 53 0.15 6 -0.57 7 -0.66 8 -0.47 9 -0.66 > 5.6 > 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 15 21 22 hydrophobe 6 23 24 25 28 29 30 rings 6 7 10 11 12 13 16 rings 6 8 10 13 14 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03425AFC0000000A > 84.1311 > 40.622 > 10076449 9 18408885166558829375 10498660 4 18410292480769346064 10670039 82 18261117361968544678 10906281 52 18127129680917584521 10928967 22 13973681673290281164 12616971 3 17241036592449185290 13140716 1 18339624716890228737 13631057 29 16661215887388889835 13690498 29 18411697725238870823 13726171 33 18411422799670405952 14251758 9 10951780663766590506 14790565 3 17909269075077165841 14840074 17 18188218576315007733 15575132 122 18409451396880977302 1577012 14 17822010896478554198 15799311 1 15267347318729406044 19319366 153 18042395825570337379 19377110 9 16732701649058450035 22182313 1 18199726180974895809 22393880 68 18339644447901024566 23559900 14 18201146737424875312 255183 451 17835801173041486423 2747138 104 18189628313435757883 2838139 119 17240205422225952772 350125 39 18409163338336248771 4058900 60 17761211017203736977 44317340 157 18342747321275490444 46194498 28 18200032992512285148 497634 4 17846229864013680251 6898599 12 18261107414318560797 7237137 82 18334856121526756479 > 573.56 15.01 3.17 1.64 16.28 0.7 -0.39 1.16 -5.36 -4.15 -0.07 0.51 0.08 1.17 > 1221.647 > 323.2 > 2 5 10 $$$$