29076 -OEChem-12282221373D 15 15 0 0 0 0 0 0 0999 V2000 2.1359 0.8287 0.2868 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -0.9797 0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 0.3442 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 1.3166 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.9037 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -0.4497 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -1.3431 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -0.6208 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 2.3722 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 1.6352 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -0.7943 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -2.4096 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -0.8371 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.4945 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 -0.4129 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 29076 > 0.4 > 1 5 2 3 4 > 12 1 -0.33 10 0.15 11 0.15 12 0.15 2 -0.62 3 0.41 4 -0.15 5 -0.15 6 -0.15 7 0.16 8 0.23 9 0.15 > 1 > 3 1 2 acceptor 1 8 hydrophobe 6 2 3 4 5 6 7 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000719400000001 > 16.89 > 15.223 > 12716758 59 18410570665300000000 12897270 3 18409728465263128182 14325111 11 18410572881540281744 16714656 1 18408041814220475805 20201158 50 18201722817124501174 20645464 45 18201140140296469280 21040471 1 18336538314013781057 23552423 10 18188209904938917334 29004967 10 16630530643617948144 369184 2 14189575213139921158 5084963 1 18412544310099384008 > 163.5 3.68 1.45 0.66 2.14 0.02 0 0.36 0.36 -0.24 -0.01 0.09 -0.01 0.23 > 316.354 > 101.3 > 2 5 10 $$$$