68984750 -OEChem-04182416033D 63 66 0 0 0 0 0 0 0999 V2000 5.1248 -0.6273 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 0.3316 2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -2.2835 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 1.1436 0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -1.2423 -1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -1.9897 0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -1.7618 0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 0.7031 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 1.8686 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.0646 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 0.1245 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.6814 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -0.2003 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -1.2237 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -1.2847 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -0.2616 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.8036 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -1.8431 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 0.8004 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.5738 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -2.9234 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -2.7539 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 1.6581 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 2.1970 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 2.7447 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 0.1672 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 1.1947 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -0.9879 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 2.2126 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 0.2380 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 2.2929 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.3364 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 2.3638 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -0.0447 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 2.2806 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 1.9089 -3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 2.2350 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 2.6083 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -0.5528 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 0.9144 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 -1.6000 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 0.0928 3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.8402 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 1.1895 3.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -0.0140 4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.6331 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -3.4047 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -3.6249 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 0.8278 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 1.2331 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -3.1609 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 2.9989 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 2.6041 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 3.1384 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 3.5810 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -1.4920 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 1.8813 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 2.9965 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 1.3695 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -0.5564 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 3.0969 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2730 1.3913 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1158 3.2178 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 28 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 68984750 > 1.2 > 2 42 24 10 37 30 57 56 7 65 31 53 44 55 22 47 12 19 35 11 34 27 68 69 38 50 43 21 45 14 54 40 32 48 16 39 71 8 13 59 28 20 60 66 49 23 61 25 67 46 18 62 6 41 70 36 15 58 33 64 26 1 4 9 29 63 5 17 51 52 3 > 44 1 -0.36 10 -0.2 11 0.38 12 0.08 13 0.08 14 -0.15 15 0.05 16 -0.15 17 -0.15 18 0.43 19 0.28 2 -0.36 20 0.05 21 0.48 22 -0.01 24 0.28 26 0.09 27 0.08 28 0.54 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.57 51 0.15 56 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.19 9 -0.2 > 13.6 > 9 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 6 18 20 22 rings 6 12 13 14 15 16 17 rings 6 26 27 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9FAE00000002 > 92.6781 > 45.676 > 10816530 90 18335700568106330900 10864689 126 17916301641252051913 10906281 52 18336558114393004649 11513181 2 17271145846207410396 11578080 2 17917419982986644216 12596602 18 17385447626399319651 13402501 40 18131339792264824931 13947920 75 18410299133758207284 14347329 18 18341898493524001114 14394314 77 18337121102833450661 14840074 17 18187086139715620005 15001296 14 18262234542211555077 15160629 57 17821738230063888165 15297060 5 18200611240458739406 15575132 122 18261110721485349221 15685185 35 16953120870493165284 15968369 153 18057878233689729673 16994733 274 18116440430899365796 19319366 153 17675923192768471370 21033648 29 17917413367861926003 563151 74 16153712037423015296 5911458 16 18114473330928670660 60123966 16 16773793745127468608 6328613 192 18335146418245032540 > 639.82 18.29 3.36 2.42 1.8 0.3 1.35 -12.03 -3 2.13 -1.14 -5.93 -0.43 -3.38 > 1358.729 > 359.2 > 2 5 10 $$$$