68969808 -OEChem-05102400523D 52 55 0 0 0 0 0 0 0999 V2000 -7.4809 -3.4552 -0.4153 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 4.0345 0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 5.1000 -1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -1.1863 0.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -0.8079 0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 1.0475 -0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 1.2428 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -0.0585 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -0.7342 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7684 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.0059 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -1.8285 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -0.2013 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 3.0681 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 3.3019 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 3.8333 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -2.3021 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -0.9669 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -3.5874 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 -1.4551 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -0.3192 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -2.3563 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -4.0255 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -1.8931 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -1.0608 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -3.0980 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -3.1785 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -2.4503 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 3.4116 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 6.1511 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -0.0737 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -1.6040 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -1.8495 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 1.5616 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -2.6839 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -1.1328 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 3.5005 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -4.2562 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -0.4506 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 0.7612 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -2.8899 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -5.0261 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -1.2333 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -0.5413 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 -4.1798 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -3.5195 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 3.1811 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 2.5369 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 4.1378 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 7.0977 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 6.1936 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 6.0126 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 68969808 > 0.8 > 1 74 78 2 46 84 64 22 9 86 32 53 91 62 65 37 97 18 23 19 51 90 10 5 12 38 35 66 81 87 83 6 55 54 93 39 67 3 14 47 73 52 92 20 72 8 34 69 80 26 44 96 79 58 68 89 82 59 88 16 95 4 33 75 71 50 36 43 41 61 27 13 70 30 76 42 77 7 28 85 57 29 31 11 17 15 60 56 24 25 49 48 63 40 94 21 45 > 40 1 -0.11 10 0.31 11 -0.15 12 0.41 13 0.62 14 -0.15 15 0.08 16 0.08 17 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.28 3 -0.36 30 0.28 33 0.36 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.62 8 0.17 9 0.41 > 7 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 5 6 13 cation 6 17 19 20 23 24 27 rings 6 18 21 22 25 26 28 rings 6 5 6 7 8 10 13 rings 6 7 10 11 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041C655000000001 > 105.1116 > 55.857 > 10411042 1 18409162203716205723 10693767 8 18340204210329875191 11056379 131 18121502349750986326 11059845 2 17487357971255737819 11386260 185 18264750204326793413 12107183 9 18341903948865430689 12342043 65 17774155691951271762 12788726 201 18043811978897402378 13009979 54 18202006538643141955 131258 43 18201723980876164776 1361 2 18194963165729060914 13690498 29 18268151955390113190 13757389 114 18123755245129686549 13785724 45 18411139143303573085 13911987 19 17181928848837977388 13989917 61 18267585899632407434 14068700 675 18260832562360502046 14347332 77 18192430771391863994 14415361 349 17916013758374417030 14790565 3 17185874987838813792 15198563 99 18337955558626465487 15324884 4 17983540122995835089 15705408 1 18263074582164259999 15876981 60 18118134580284738142 15950262 2 14350295015750734701 15968369 26 17828203525705949246 16087824 20 18048032975143248837 16994733 274 14562815383503325383 17492 89 18267020751604945651 17909252 39 18411701010856722856 20028762 73 17762047044607109144 20101258 96 18263656090460292153 20775438 99 18122332751476506730 21344244 246 18265900344427764498 21716022 299 18189632664242884308 23559900 14 18338508764127565371 23576562 1 18187081746618217405 24771750 20 17683252725846714004 255183 451 18412261774793564471 3103668 31 18118116971140831485 3388396 114 17971508215479113276 4017518 198 17763751284311764476 4046055 25 18335707074707283326 4144715 1 18189334731774258643 497634 4 17916311532967767234 6058803 2 17391064842649164210 6669772 16 18052542368116265444 6700243 42 17770808739948686958 6898599 12 17901954032907291940 70251023 43 18410576188744234458 > 596.65 15.06 8.13 1.05 9.64 11.18 -0.08 -27.99 3.91 -5.67 2.56 -0.95 -0.24 1.42 > 1290.542 > 336.6 > 2 5 10 $$$$