4706294 -OEChem-05231310203D 59 62 0 1 0 0 0 0 0999 V2000 -4.1750 -5.0857 1.2089 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -0.1984 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 2.4829 -2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 4.8102 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -1.1606 1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 -0.0495 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -0.4694 -2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 2.4398 -0.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 1.4939 0.5291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6106 0.3791 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.6113 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 1.0849 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.9523 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 3.7477 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -0.8854 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -1.8008 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.4914 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.2953 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 4.6060 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -1.4110 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 0.1089 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 0.9126 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 0.3195 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -3.0430 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -2.2638 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -1.8294 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -1.0048 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -3.8926 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -3.5045 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 -2.9183 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5183 -0.9429 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 5.6152 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.8908 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.9307 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 3.6132 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 4.2392 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.3234 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 1.7584 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 5.5759 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 4.1384 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 1.0910 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -3.3648 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -1.9706 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -2.3065 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -0.4719 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -1.6780 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 -4.1714 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6227 -3.5306 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -3.5831 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 -2.4872 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3032 -1.5435 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -0.4123 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -0.1976 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 6.6024 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 5.7411 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 5.1277 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -2.3619 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -2.2037 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -2.2142 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 4706294 > 1 > 1 33 64 38 60 68 36 29 27 42 58 44 46 35 61 62 52 30 41 37 67 65 11 3 51 47 24 39 48 32 63 43 7 28 57 45 21 55 23 5 53 13 54 9 26 31 49 66 34 59 2 22 20 56 16 6 10 50 15 40 4 25 18 8 19 12 17 14 > 36 1 -0.19 10 -0.12 11 0.09 12 -0.14 13 0.62 14 0.3 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.28 2 -0.16 20 0.08 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 27 0.28 28 0.19 29 -0.15 3 -0.57 32 0.28 33 0.28 37 0.15 38 0.15 4 -0.56 41 0.15 42 0.15 43 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.66 9 0.58 > 8.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 26 30 31 hydrophobe 5 8 9 10 11 13 rings 6 12 17 18 21 22 23 rings 6 16 20 24 25 28 29 rings 6 2 10 11 15 16 20 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0047CFF600000001 > 96.2607 > 55.946 > 11796584 16 18263356994082338330 12160290 23 18042702623547409697 12363563 72 18263931101574564311 13955234 65 17476085000104568689 13965767 371 12966313581764948842 14068700 675 18040708208454935334 14341114 328 15194453099000026899 14866123 147 18408886227146778067 15250474 111 17970337132463958370 15324884 4 17983542416651529856 16090146 7 18192434061321092741 16114785 44 18057048999843412817 18393751 57 17337004454541082896 20775438 99 17109587022158981059 21307412 95 18335689599023893783 23559900 14 18334845135248742200 255183 313 18123485877191335657 32027 91 18120929779445978995 3380486 145 17772728684180897140 392239 28 15913041071217820606 463206 1 18189053260096139475 563151 74 15840999862300382679 59755656 520 18122620557129230849 6673363 416 18268163101690453572 7970288 3 18263362667133341082 > 631.65 12.77 6.65 1.78 25.73 5.47 -0.38 -16.6 0.39 -10.57 3.16 -0.18 0.24 0.37 > 1369.461 > 350 > 2 5 10 $$$$