7730 -OEChem-03282406263D 16 16 0 0 0 0 0 0 0999 V2000 3.5895 0.3567 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.4757 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.2879 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 1.1969 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.1960 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.0965 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 1.9030 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 2.2103 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -2.0641 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 1.2857 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 0.3576 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 1.2860 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 7730 > 0.4 > 1 > 13 1 -0.11 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.36 3 0.08 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.11 9 0.28 > 1 > 3 1 1 hydrophobe 1 2 acceptor 6 3 4 5 6 7 8 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001E3200000001 > 28.5659 > 15.223 > 10219947 1 18333450936876122364 11062470 55 18410011035272064752 14325111 11 18410575110649244960 15310529 11 16588011408059206504 16945 1 18410573993825801252 193761 8 17690280409076203012 21040471 1 18338517567934607779 23235685 24 18410288120908145988 23402655 69 18268695131662055797 23552423 10 18118125771027504578 2748010 2 18121779430859816460 29004967 10 18260554406881424761 5084963 1 18272370935570142153 528886 8 18411414016340614947 53812653 166 18342452651563199656 > 185.29 4.75 1.37 0.62 0.4 0.18 0 -1.07 0 0.01 0 0.08 -0.01 0 > 366.015 > 115 > 2 5 10 $$$$