603744 -OEChem-03282413023D 23 23 0 0 0 0 0 0 0999 V2000 -1.9481 -2.3631 0.3248 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 0.7357 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.6706 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.7033 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 0.2895 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 2.6123 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -0.3550 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 0.5846 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 0.1257 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -0.7401 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.4801 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -3.4024 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -0.8762 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.0789 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 1.6827 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 0.6320 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 0.8340 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -0.7174 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 3.5296 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 2.4922 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -3.0563 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -4.4320 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -3.3907 0.0914 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 7 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 603744 > 0.6 > 1 15 17 8 7 11 4 10 16 2 13 9 12 3 5 6 14 > 14 1 -0.33 10 0.72 11 0.72 12 0.23 15 0.4 19 0.4 2 -0.87 20 0.4 3 -0.62 4 -0.62 5 -0.62 6 -0.9 7 0.37 8 0.72 > 3 > 6 1 12 hydrophobe 1 2 donor 1 6 donor 4 2 3 4 8 cation 4 4 5 6 11 cation 6 3 4 5 8 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0009366000000001 > 27.7852 > 30.488 > 1 1 17833267523807076933 12500047 106 18339354176678453800 12716758 59 18412538795482630456 13380535 76 18265329495749865519 14325111 11 18337390414340744696 15669948 3 18335416885589834826 16945 1 18409728482205776361 19021347 4 18266180534956026707 193761 8 14447127488200083376 20510252 161 18272090448436371168 20524608 308 18411419501272438098 20645476 183 18043271079664469310 20645477 70 16535934474287631551 20711985 365 18337110184466401294 20871998 184 18341619251703482974 20871998 22 17834114521370138019 23402539 116 18342166787419848575 23552423 10 18042687393487577660 23559900 14 18270961238264510810 23598294 1 18408599262542448026 257057 1 17907853260118138703 2748010 2 18120949308260483279 3071541 12 17258497738814897317 6333449 129 18411134719144613688 6338986 31 17837198642965005134 7364860 26 17475510573671360829 81228 2 18263635328677923929 > 225.9 4.87 3.24 0.63 7.16 0.89 0 0.94 -0.16 -3.45 0.45 -0.06 0.14 0.07 > 436.142 > 138.2 > 2 5 10 $$$$