11610 -OEChem-03292412013D 21 20 0 0 0 0 0 0 0999 V2000 1.2622 -0.4050 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 0.3338 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.5531 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.5924 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -0.1802 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 0.1353 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.1555 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -0.8962 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -1.1924 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.8459 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 1.1141 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 1.3261 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 1.0624 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -1.3487 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -1.1352 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -0.6770 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -0.9376 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 0.5237 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 0.6663 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.6970 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -0.3619 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 11610 > 0.6 > 1 17 13 18 15 4 3 11 16 5 14 7 12 6 2 9 8 10 > 6 19 0.15 20 0.15 21 0.15 4 0.14 6 -0.29 7 -0.3 > 4 > 3 1 5 hydrophobe 1 7 hydrophobe 5 1 2 3 4 6 hydrophobe > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002D5A00000001 > -2.3426 > 15.223 > 11062470 55 17603304855910172892 12932764 1 13479407331454647018 14325111 11 18408324410199526978 14390081 3 18260264153176352617 20719005 15 18334013899819921139 21293036 1 18060416932506823111 3248919 1 17203342133950604002 5460574 1 11530480038654723739 > 144.06 6.74 0.76 0.69 0.79 0.01 0.01 -0.29 0.91 0.07 -0.01 -0.18 -0.01 0.06 > 248.391 > 96.4 > 2 5 10 $$$$