24790398 -OEChem-05132412143D 67 72 0 1 0 0 0 0 0999 V2000 5.8207 -4.0089 -0.4639 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 -5.3552 1.5856 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 1.4212 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 1.8729 -0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 0.7795 0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -2.3546 -1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -0.1035 -1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.6337 1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -1.0975 -0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.0085 -0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4585 1.9033 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7085 1.6481 -1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4879 0.2486 -1.6666 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9420 1.5987 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 1.7111 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 1.7538 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.2351 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.3222 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.7920 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 1.5354 2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 2.6633 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.0938 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.6271 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.9159 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 0.2979 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 1.4134 3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 2.7925 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 2.2198 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 3.9920 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -2.5861 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -1.8749 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.7279 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -3.4321 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -2.7100 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 3.1049 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 4.8770 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 4.4333 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -2.6999 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -4.4042 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -4.0380 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 2.9664 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 2.4247 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.3693 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 0.9775 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.2401 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -1.5325 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -0.2688 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 0.2032 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 0.3206 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.6151 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 0.4848 3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 1.3615 4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 2.2912 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 2.8728 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 3.7007 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 2.7982 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.1940 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 4.3637 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -3.2223 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -1.9577 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 -0.7021 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -3.7548 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 2.7605 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 5.9131 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 5.1230 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 -2.3991 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -5.4416 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 40 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 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 35 1 0 0 0 0 28 57 1 0 0 0 0 29 36 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 38 1 0 0 0 0 32 61 1 0 0 0 0 33 39 2 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 M END > 24790398 > 1 > 1 6 4 2 3 5 > 50 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 15 0.14 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.11 20 0.3 21 -0.14 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.11 46 0.15 47 0.15 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 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.6 > 13 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 30 31 34 rings 6 21 28 29 35 36 37 rings 6 22 32 33 38 39 40 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A457E00000001 > 152.5815 > 66.675 > 10050765 1 18335151864928351974 11421498 54 17972897022316945452 11578080 2 18412267216411841196 12058002 1 17904157642787184764 12156800 1 18114730539313921690 12160290 23 18189595238298312765 12422481 6 18056747952653079466 12549972 3 18201146676936221192 12788726 201 18042122236042565049 13692114 37 18337380527953393837 14020679 6 18054214436927360833 14856354 85 17468420038581838696 15200665 1 18262809471651249665 15351339 4 17332239797440275091 15448158 91 18202571695736175734 15664445 248 17759819417017163045 15775530 1 18271795843802385860 19301679 30 18190743222843192531 19319366 153 17188705143373737133 21033648 29 18194396693322922513 22223350 30 18338233743611273747 23523788 1 18194669587651315578 23559900 14 18408886234808168223 244849 19 18130497583005138568 25223398 141 18116169783292550253 3383291 50 17975136439729658723 3886686 26 18046325471105531699 469060 322 17625516258091476711 508706 21 18410848829031154837 5265222 85 18046923584208808820 613672 6 18120646092671484591 6371380 46 18051684452134771668 6679774 75 17681828506412532507 9777508 108 18337108969576180005 9981440 41 17126717194476209680 > 796.65 10.96 7.42 2.47 0.79 3.33 -1.87 9.19 -1.42 -11.13 -0.96 3.01 -1.07 6.26 > 1751.007 > 441.9 > 2 5 10 $$$$