21711112 -OEChem-12282221323D 24 24 0 0 0 0 0 0 0999 V2000 1.8136 -1.9017 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -0.3247 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -0.5491 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -0.4512 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 0.6330 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -0.3847 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -1.6866 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 0.4514 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 1.9657 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -0.8243 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 3.0723 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.6494 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -1.0571 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -1.5564 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 0.1531 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 0.6256 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -1.1000 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -0.5562 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -2.5723 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 1.2684 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 2.0553 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -1.0193 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 4.0177 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 3.0502 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 21711112 > 0.6 > 1 8 7 4 3 2 5 6 > 15 1 -0.62 10 0.16 11 -0.3 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 4 -0.14 5 0.03 7 0.16 8 -0.15 9 -0.18 > 3 > 4 1 1 acceptor 1 11 hydrophobe 1 6 hydrophobe 6 1 4 5 7 8 10 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 014B490800000001 > 26.0404 > 20.297 > 1 1 18048882084742633349 10219947 1 18413107272979937675 12423570 1 13337796607523388174 13380536 305 18194692681056734956 14648413 74 18190463951110227905 161256 15 18200315407754498382 16945 1 18337381759554024670 193761 8 17763180237590070350 20871998 22 18199192788918164622 21040471 1 17475791425804259368 21130352 189 18409725149701499277 21524375 3 17550956218428009893 23559900 14 16832064227974692550 241688 4 18194688068256454576 2748010 2 18268415859238397228 29004967 10 18409165502224604778 305870 269 17979069719281913121 528862 383 18191864741429257537 81228 2 17976828583855907361 > 221.39 4.13 2.55 0.75 4.56 2.01 0.01 -1.42 -0.77 -1.46 0.37 0.09 0.01 0 > 447.398 > 129.2 > 2 5 10 $$$$