13891335 -OEChem-03292407383D 32 34 0 0 0 0 0 0 0999 V2000 -6.0703 -1.6208 -0.8436 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 2.8802 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -2.2835 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 1.6230 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -0.0158 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.8168 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 0.0843 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 1.1199 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -0.2199 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -0.0302 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 1.9017 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -0.6985 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 1.3187 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 1.6980 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -1.1019 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 0.7937 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -0.5018 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -2.0443 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -0.5135 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -2.6235 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.8504 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 0.3410 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 2.5604 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 2.9574 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.9278 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 1.2412 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -2.6520 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -3.6749 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -2.2991 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 2.2412 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 3.5293 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 2.6647 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > 13891335 > 0.6 > 2 4 7 1 8 3 10 6 5 11 9 12 > 29 1 -0.11 10 0.31 11 -0.15 12 0.31 13 -0.15 14 0.47 15 0.47 16 -0.14 17 0.12 18 -0.15 19 0.4 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.43 5 -0.57 6 -0.62 7 -0.62 8 0.09 9 0.4 > 3 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 6 8 9 10 11 13 rings 6 7 12 18 19 20 21 rings 6 8 9 14 15 16 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00D3F70700000002 > 65.3253 > 45.708 > 10595046 47 18410292514469714300 10616163 171 18342455924355094511 10759866 29 18412262805168918910 10906281 52 18130517340724845911 11135609 187 18116995696307429852 12107183 9 17689995635390705251 12236239 1 18335419045409842966 12553582 1 18200857574540957719 12788726 201 17631454454026456121 13167823 11 18338515240136511243 13631057 29 18342174531103880339 14528608 73 18408608071762990876 14767858 380 18338795740091978876 14787075 74 18410012156231986665 14790565 3 18411142411204038225 15196674 1 18339922610819951883 15250474 111 18338785733056471547 17492 89 18268709407189575774 17834072 33 18410009922806839894 18681886 176 18342451518425355394 19319366 153 18334566975507346842 200 152 18411696578266012667 20511986 3 18262502745706977572 21033648 29 15502365738711735646 21049683 271 18192714660440440093 21054139 6 18409726270683033054 21065198 48 18337106765820464491 21267235 1 18342459283594214527 21709351 56 18263076631201223966 22393880 68 18342459218832004172 23522609 53 18057348195997559617 23557571 272 18060143128151831596 23559900 14 17700413581205265022 245318 6 17098920531625709692 3004659 81 18339359661283450282 34797466 226 17203051893262530156 350125 39 18413670197986696009 4214541 1 18340484452840356025 4325135 7 18410292514522501046 474 4 17967540086176894636 497634 4 18409729539321756029 5104073 3 18338795606974568331 67856867 119 18336257969235753962 7237137 82 18411978062228414157 77779 3 18338797810398343771 9709674 26 18338522915180162058 9981440 41 18189618409942267266 > 445.83 13.63 2.86 0.83 2.75 0.39 -0.04 0.99 -4.11 0.36 0.14 0.04 0.03 -2.22 > 974.473 > 245.7 > 2 5 10 $$$$