69609069 -OEChem-03292407163D 21 21 0 0 0 0 0 0 0999 V2000 0.6260 2.5419 -0.3727 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -0.4686 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -0.0195 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -0.3041 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.4486 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.1255 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 0.9421 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -1.4610 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 1.0314 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -1.3717 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -0.0312 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -0.2852 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 0.2665 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -1.4465 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.4410 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 2.0000 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -2.2806 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -0.0478 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 0.8923 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -0.8634 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -0.3623 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 69609069 > 0.6 > 1 4 5 6 3 2 > 16 1 -0.11 10 -0.15 11 0.14 12 0.66 15 0.15 16 0.15 17 0.15 2 -0.65 21 0.5 3 -0.57 4 -0.14 5 0.2 6 -0.14 7 0.11 8 -0.15 9 -0.15 > 2 > 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 6 7 8 9 10 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0426266D00000001 > 25.1029 > 25.43 > 10130415 120 18187369839332025509 10219947 1 18413111649614707935 10857977 72 18412541002905844825 11132069 177 18341885307858052400 12119455 92 17060051497906838319 12251169 10 18412825815056333321 12423570 1 8786727945177860199 12644460 14 18117581710424751377 12696612 119 18339359798273861444 12932764 1 17531518879909632383 13922767 16 18411702084746531841 14993402 34 18409450292979124711 15375462 189 17894908542410258402 16945 1 18410862057651648295 18175812 5 17775563165069680070 193761 8 17907019830557323303 20511035 2 17984703573880854677 20645464 45 17775005673982892127 20653091 64 17972597955027329543 21501502 16 18124599936199545735 21501925 9 18268989959312040583 23402539 116 18272359841965074439 23552423 10 17902235846811716413 23598294 1 18117269264243567112 2748010 2 18051986813959137471 369184 2 18409157801337621951 5084963 1 18131360699754119143 528862 383 18118683450802943645 53812653 166 18200315399164589809 68250623 7 18048883193007517967 7364860 26 18197500846787026916 > 241.16 5.14 1.87 0.9 0.17 1.3 -0.13 -1.19 -1.25 -0.17 0.31 -0.35 -0.03 -0.13 > 485.499 > 145.7 > 2 5 10 $$$$