29625 -OEChem-03292409563D 16 16 0 0 0 0 0 0 0999 V2000 0.2990 -2.6479 0.1376 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.5279 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.2072 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.2051 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -0.9654 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 1.4276 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -0.9177 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.4753 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 0.3027 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 0.3852 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -0.6922 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 1.0239 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 2.3513 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -1.8208 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.4256 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.3401 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > 29625 > 0.4 > 1 5 3 6 4 2 > 14 1 -0.11 10 0.36 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.56 3 -0.14 4 0.34 5 0.11 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 hydrophobe 1 2 acceptor 6 3 5 6 7 8 9 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000073B900000001 > 20.8644 > 15.223 > 11206711 2 18339062878900534485 12423570 1 11934176272637197259 12716758 59 18340486767880482626 12897270 3 18412822490809817852 13024252 1 12396574178248662641 13380535 21 18268998587885247787 15775835 57 17821730541808047036 161256 15 17183628135241059435 16945 1 18341316843330218337 20645464 45 17845069926580570728 20645476 183 18040713709954730510 20653085 51 17895207609705057468 21040471 1 18339908342859207083 23552423 10 18121212087213139747 23559900 14 18201718454112695128 2748010 2 17906433769595742191 29004967 10 15769488815635338104 369184 2 10303816466621269100 5084963 1 18059855111987440913 528862 383 18046904883668214683 57177213 63 18335984151568579223 > 206.76 3.68 2.16 0.86 1.58 1.66 -0.01 -1.4 1.16 -0.12 -0.1 0.32 -0.07 -0.24 > 412.181 > 124.5 > 2 5 10 $$$$