261162 -OEChem-12282221513D 25 26 0 0 0 0 0 0 0999 V2000 -0.8224 -0.5849 -0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.0082 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 0.1016 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.8401 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.4067 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -1.9245 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.1138 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 1.4701 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -0.3964 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 1.0168 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.8867 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.9695 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 0.8695 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -0.7280 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 1.1275 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 -0.4697 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -2.6323 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -3.0671 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 2.1931 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -1.1004 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 1.9172 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 1.2955 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 0.3064 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 2.9432 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 1.3175 0.3530 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 6 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 261162 > 0.6 > 2 5 4 3 1 > 15 1 0.05 11 -0.15 12 -0.15 17 0.15 18 0.15 19 0.15 2 0.26 20 0.15 24 0.15 25 0.15 3 -0.15 6 -0.3 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 cation 1 10 hydrophobe 5 1 3 4 6 7 rings 6 3 4 8 9 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003FC2A00000002 > 15.0378 > 20.389 > 10219947 1 18335984185912480305 10465860 228 18198914617082242201 10980938 120 18410292467525806349 11471102 20 18337667521166696069 11471102 22 18188784859310139585 12346645 6 18341612560254965247 12491281 212 18265053711599573432 13380535 21 18190187956485393558 13380535 76 18410571820746806063 14251717 144 18411131412362453445 14325111 11 18411136978313105725 15775835 57 18272934938102112113 15906896 17 18057039335850355695 161256 15 18123755253307761926 16945 1 18335972100027555198 17844478 74 17603864477285285989 18186145 218 18341894090929178789 20871998 22 17837210376910700726 21040471 1 18193271017186006054 21501502 16 18192145121495191310 21524375 3 18341893034604483679 2748010 2 18265051517061332214 528886 8 18411131463569732104 53812653 166 18411416224164847128 63268167 104 18413388717817952913 > 241.97 5.2 2.07 0.72 4.8 0.5 0 -2.59 0.89 -0.71 -0.03 0.15 -0.02 -0.24 > 514.956 > 137 > 2 5 10 $$$$