60192566 -OEChem-04262402183D 65 68 0 1 0 0 0 0 0999 V2000 0.2638 -5.1839 -2.2989 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.9570 -0.9273 S 0 0 2 0 0 0 0 0 0 0 0 0 4.7438 1.7456 -2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -2.8422 1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 3.4013 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 0.9441 -0.4010 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.0534 1.3443 0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 0.1704 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.2881 -0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7058 0.2071 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 1.8323 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 2.0985 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.5879 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2581 0.9301 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 1.7872 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 -0.2102 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 0.3534 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -1.1987 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 1.9531 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.4662 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 2.2832 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 1.5232 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -2.0098 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 2.1698 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 1.6440 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 1.5703 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 3.4378 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -1.9018 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -2.7054 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -2.4866 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -4.0938 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -3.8751 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -4.6787 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.7905 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 2.8536 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 2.4362 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 2.9370 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 1.4761 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 0.5643 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 2.0691 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9950 2.4722 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 -1.0513 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6826 -0.5839 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 0.3264 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 -0.2456 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -1.9298 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -0.6657 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 3.3595 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 0.3415 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -2.6490 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 -1.4092 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 1.9828 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 0.5935 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 2.1794 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 1.7528 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 0.5086 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 2.1517 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 3.6929 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 3.7715 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 4.0589 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -2.2544 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -1.8766 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -3.3699 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -4.3305 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -5.7589 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 60192566 > 1 > 1 10 14 15 7 12 11 6 2 3 9 13 4 8 5 > 31 1 -0.11 10 -0.14 11 0.3 12 0.41 13 -0.14 19 0.19 2 0.37 20 0.31 21 -0.15 22 0.4 23 0.28 24 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 4 -0.68 48 0.15 49 0.37 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.73 8 -0.62 9 0.41 > 9.6 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 25 26 27 hydrophobe 5 11 14 15 16 17 rings 5 6 9 10 12 13 rings 6 28 29 30 31 32 33 rings 6 8 10 13 20 21 22 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0396773600000001 > 101.8719 > 55.902 > 10074138 170 18192977438601163347 102385 1 17619346949909647337 10319688 67 18269256002292136960 10906281 52 18269562787173317428 11135926 11 18409727349479324077 11136131 41 18260821554011669715 11488393 25 18125454011974660259 11578080 2 17559102397035592928 11719270 70 18336541634582657017 11991303 11 18042127712030694919 12440605 4 17543081520540194377 12553582 1 17688599677163662182 12788726 201 18193819664556265490 13140716 1 18192991522063014656 13383668 362 18335971018192202418 13540713 5 17753612648768447140 13692114 37 18270674389155013551 14068700 686 18263362504293680157 14178342 30 18263638636514930608 14790565 3 18411138022127451645 14955137 171 17906166257500201946 15131766 46 15287632346421165372 15274700 242 18340468037206851790 15927050 60 18410571816573521890 16112460 7 18342458119019540433 20028762 73 18270112410212796079 21197605 99 18410580591603164491 21344244 181 18059029327231477910 21521721 280 18343588447470584705 22956985 138 17753606841334242699 249057 3 18410576155181113070 25019877 29 18341897411102611645 4258327 124 17970362609772445884 4340502 62 18410857663700176980 5104073 3 18265339408841224017 6669772 16 18272092668944909126 6691757 9 18341900739839486832 9658208 31 18342463681334750988 > 656.37 14.19 6.19 1.46 10.75 9.44 -0.25 -15.24 1.38 -0.61 -1.35 -0.59 1.13 -0.09 > 1375.359 > 378.5 > 2 5 10 $$$$