35167 -OEChem-03292408433D 25 25 0 0 0 0 0 0 0999 V2000 2.1849 2.4365 -0.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -2.7526 0.3605 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 0.6208 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -0.9176 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 1.4193 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -0.1302 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -0.3997 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 0.3660 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 0.2218 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.0978 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.0878 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 1.8391 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -2.7135 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 -1.1394 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -0.9199 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 1.5864 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.9550 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 0.7360 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -0.5484 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 2.6219 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 0.9522 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.6031 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -2.3908 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -3.7186 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -2.0405 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 35167 > 0.6 > 1 16 8 12 15 25 22 20 6 19 18 3 11 23 4 5 21 13 17 26 2 14 10 7 24 9 > 13 1 -0.33 10 0.72 11 0.72 12 0.23 13 0.23 16 0.4 2 -0.33 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 8 0.72 > 4 > 5 1 12 hydrophobe 1 13 hydrophobe 1 3 donor 4 3 4 5 8 cation 6 4 5 6 8 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000895F00000001 > 23.9049 > 25.371 > 1 1 18409729607682315460 10465860 228 18411989039853664033 11680986 33 18335994137262430827 12346645 6 18410008853381140669 13380535 76 18263360459213260266 14251717 144 18410572877076502911 15442244 35 18123755257972273577 15502708 68 18409724101518489056 161256 15 18263081033051955428 16945 1 18409169895923173556 193761 8 18193555558511448804 20645476 183 17608664043367623284 20645477 70 18409159996762320623 20671657 53 18195531385211942727 20871998 184 17688319301365737258 20871998 22 18195524779478446858 21499 59 18264764548805664797 21524375 3 18191018113186138432 221490 88 18335431170640973091 23402539 116 18128248085273240980 23419403 2 17752461214905976886 23530152 11 18265900344006005334 23557571 272 17263840287885333118 2748010 2 18191322665175189214 3071541 12 18410580560751824972 3071541 250 18267594502662014638 3071541 37 18335146409623423236 366044 4 18265049317806078448 42630746 31 18413106173431302159 58734987 50 18411136913651355874 7364860 26 18413108338189771342 81228 2 17116336382938146160 81539 233 18334009531653480485 > 255.31 6.52 3.18 0.69 8.19 1.66 0.01 -1.73 0.3 -4.42 -0.15 -0.25 0.03 0.4 > 477.097 > 161.5 > 2 5 10 $$$$