16639 -OEChem-03292400333D 33 34 0 1 0 0 0 0 0999 V2000 0.1688 -0.4701 2.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 2.5765 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 0.6163 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.5091 -0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 1.0927 0.9808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8415 0.1847 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -0.8331 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.2943 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8371 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -1.7217 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 0.1140 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -2.7136 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -0.8183 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 0.5327 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.3247 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 0.0264 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -0.9022 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 1.8211 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -0.3445 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 0.7905 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 -1.4726 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -0.3253 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -2.2701 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -1.1023 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 1.8514 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -2.1954 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -3.3700 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -3.3396 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -1.1980 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 1.2540 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -2.0482 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.3552 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -1.2964 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 16639 > 0.6 > 1 8 21 22 24 17 18 7 20 19 16 12 5 14 2 11 3 10 23 4 6 25 13 15 9 > 19 1 -0.57 11 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 25 0.37 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 0.12 8 0.57 9 0.57 > 4.6 > 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 4 donor 1 5 anion 5 3 4 5 8 9 rings 6 11 13 14 15 16 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 000040FF00000001 > 38.9123 > 35.52 > 10465860 71 17894632530415657230 11137873 295 18340489980442426727 11578080 2 17346017979617486256 116883 192 18337104562428564212 12363563 72 18339369543924109734 12623949 98 17831332710230295827 12670546 177 17821736052356362110 12892183 10 13470394531752950246 13296908 3 17968366961796769745 13533116 47 17988643043061633803 13544653 18 17917148299897265982 13705890 14 18409162229670326896 14252887 29 18341323461827303496 15375462 189 16845567634552318498 15502722 9 18264213671989494780 15536298 74 17895747525749019509 16945 1 17677594420088054961 17041 50 18186794768880791717 1813 80 17845389777337900118 18186145 218 17749384888703436945 193927 3 18059866012899814118 20388580 30 18413111645398953134 20645477 70 18336259145555821287 20671657 53 18339085895477325190 20871999 31 18041849402471085958 21401589 2 11315470565929864910 21864079 5 12685357514497625903 22182313 1 17170135852073620824 23114952 82 18041290975060445540 23382010 3 16370739131550289466 23557571 272 17097788021309718067 23559900 14 18334285474707084428 2748010 2 17386568118989705137 2838139 119 13768221488616098086 3060560 45 17969201439150433003 3323516 105 18186523206667761115 394222 165 14977960380836048290 4463277 69 18059855026315097982 474 4 11314320446428139422 4990 188 18113892784441119151 5262128 65 18261116278766711540 5281201 14 18260546744891916301 58051976 378 17388250406071498973 633830 44 17967803981931454413 7364860 26 18264486372264032660 84936 31 18200582735256927880 9709674 26 18042403711003308539 > 328.15 7.82 2.24 1.5 2.26 0.28 0.29 5.51 -2.22 -2.98 -0.97 0.09 0.07 1.05 > 687.553 > 186.6 > 2 5 10 $$$$