70128310 -OEChem-03292405583D 25 25 0 0 0 0 0 0 0999 V2000 4.7581 0.3229 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 0.2905 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -0.1386 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.0538 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -0.2976 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 1.0124 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.3691 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.9329 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -1.4484 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -0.3805 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 0.2017 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 0.5295 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 0.3981 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -0.9869 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 0.7531 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 1.9778 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -2.2728 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 1.8577 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.4164 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -1.2674 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 1.4181 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 1.2518 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -0.5170 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 0.3824 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 0.4875 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 3 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > 70128310 > 0.6 > 1 2 5 3 4 > 20 1 -0.65 10 -0.18 11 0.66 12 -0.29 13 0.14 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 25 0.5 3 -0.14 4 0.2 5 0.03 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 11 anion 6 3 5 6 7 8 9 rings > 13 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042E12B600000001 > 26.2436 > 25.43 > 11062470 55 17095522885733315713 11401426 45 18273209811370879137 12119455 92 14779541309643202474 12251169 10 11025802011209433734 124424 183 11887669589788982829 13760787 19 17748824133383475667 13760787 5 18187915167045408231 14911166 2 18272368685128630729 14943859 89 18408323302061099923 14993402 34 18411699893938482697 15048467 5 17821445755532857389 15342168 16 15141826057800797654 15775835 57 17894632582419442932 16945 1 18341889701483086803 17834072 33 15697989782078580025 18186145 218 18272356599286066065 187816 3 18131353011599122688 19026448 4 15913035560705669059 19026448 5 16950276330194102003 200 152 14476964475723263866 20201158 50 17489595575738031654 20233049 118 18408037411937376944 20279233 1 17489593380909529558 20645476 183 18041562541500391058 20645477 70 16343430514001231172 20871999 31 18198058277575468070 21119208 17 18186804681960521556 21293036 1 18342458144599381209 22485316 2 15985100816722458652 23402539 116 18273206517542387478 23402655 69 18270951342459680333 2748010 2 18053372490335647339 3071541 37 18336546014943195611 366044 4 18412823594722096363 4047638 21 16153428333094611704 449060 50 14562531786311635634 4990 188 17703791418453871303 537710 114 18408040697555495545 81539 233 18113894919077327867 > 255.8 8.72 1.14 0.88 3.73 0.27 -0.14 -1.95 -1.81 0.19 0.09 -0.58 -0.05 -0.12 > 524.951 > 147.3 > 2 5 10 $$$$