43404016 -OEChem-04242419163D 38 39 0 0 0 0 0 0 0999 V2000 1.0828 -2.3146 0.1972 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 0.6791 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 2.2058 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 2.2412 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -2.5064 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.3865 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -1.9246 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 0.1662 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -0.6624 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -3.0113 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.5650 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -3.2976 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 1.6014 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -1.2858 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -0.6746 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 -1.2364 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 0.9851 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -0.1587 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 3.6353 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 2.4133 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 4.0963 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -2.7346 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -3.9401 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -0.1293 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.6024 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -3.6058 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -4.1012 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -2.4106 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -2.2900 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3935 -0.2119 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 3.9648 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 4.0532 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 2.9565 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 2.8512 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 2.5645 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 3.7563 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 3.6693 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 5.1868 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 43404016 > 0.8 > 1 40 41 14 13 59 47 36 57 7 37 39 55 45 31 61 20 60 50 49 56 5 65 32 19 30 11 33 35 6 48 8 28 9 42 10 53 43 12 26 16 46 15 58 4 51 63 54 27 24 23 18 64 62 52 22 29 2 17 21 44 25 38 34 3 > 23 1 -0.08 10 0.18 11 -0.15 13 0.81 14 0.71 15 0.05 16 -0.15 17 -0.04 18 -0.15 19 0.28 2 -0.28 20 0.18 24 0.15 25 0.37 29 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.14 8 -0.09 9 0.1 > 7 > 7 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 15 16 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 02964AF000000001 > 28.4147 > 35.522 > 10366900 7 17458349581349038875 10382601 240 17823121479946833880 10411042 1 18194401083549508906 1100329 8 18051980220852873137 12166972 35 18129940079492268283 12403260 363 18341886369269102823 12549972 3 17822591463417348299 12788726 201 17684373854345720426 12930653 34 18048038767919455298 13009979 54 17845102774295226451 13533116 47 18341606058323293119 13590594 115 18122073004838989248 13757389 114 17398966358561151052 138480 1 18338233765433834328 14466204 15 18048589327118665587 14508225 48 18125446311335253438 14790565 3 18120937471721687684 15042514 8 17617090309772788546 15081414 286 18196943179579985266 15196674 1 18410291368235718187 15442244 35 18411418367422099595 15475509 8 17698180455845871286 15664445 248 18199199395253313926 16087824 20 17690000033638403349 17492 89 18411417354153585991 17844677 252 18411706457033795339 18785283 64 18334008432632625372 20238998 120 18269834208602135928 20286276 3 18410580625514561651 20671657 1 18409733967037327487 20832881 197 18043813086972707698 21033648 29 17167850955922317741 21065198 57 18409729547896028307 21267235 1 18338524032715469819 21304253 13 18268142068459124714 21478907 32 17689997834715251266 21709351 56 18268701732815656679 221490 88 18336272313941816923 23366157 5 18187080693665179986 23402539 116 18127400164524579615 23559900 14 18340481175516786099 245318 6 16955356249850721477 3004659 81 17898016733461593422 3091708 16 9503387408228358762 335352 9 18194401092043744781 345986 75 17028793340297467170 5104073 3 18261114093250480539 5385378 56 18340214101586745544 59755656 215 18410859893273526516 6443956 14 18338238137800517870 7364860 26 18411418440505310186 77188 2 18266740174133305918 7808743 9 17977943819311858064 84936 182 18199466734891052320 9709674 26 18409168848463603451 9841814 1 18187072915653643250 9971528 1 18270674269144134874 9981440 41 18048594025696823744 > 407.56 11.03 4.92 0.67 10.89 3.92 0.05 1.57 1.02 -8.69 0.3 -0.27 -0.21 0.62 > 842.876 > 235.4 > 2 5 10 $$$$