5389477 -OEChem-03282409303D 48 50 0 0 0 0 0 0 0999 V2000 1.1642 1.9415 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -2.3857 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.8839 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -0.2261 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -0.1968 -0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -2.0818 -0.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.4261 -1.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 0.3583 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -0.1283 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 0.0179 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 0.4041 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 0.5485 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 0.0653 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.7214 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -1.6038 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 0.1009 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -1.3616 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.8965 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 2.3979 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 1.0979 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 2.8833 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 0.2192 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -0.2137 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -1.0106 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 -0.9865 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 1.4524 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -1.2195 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 0.2007 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.4515 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -1.0563 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -0.0140 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 1.4926 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 1.6454 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5041 0.2317 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 0.5190 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -1.0204 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -3.0909 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 2.8635 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.8467 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -0.5398 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 1.3516 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 2.0414 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 2.7369 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 3.9567 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 2.3758 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 0.0014 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 -1.5367 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -1.4345 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 5389477 > 0.8 > 1 6 26 5 24 8 27 32 22 9 12 25 17 20 4 18 21 13 3 19 7 31 23 11 10 29 15 30 16 28 2 14 > 24 1 -0.57 14 0.62 15 0.69 16 0.03 17 0.62 18 -0.04 19 0.14 2 -0.57 20 0.55 22 -0.04 23 -0.15 24 -0.15 25 -0.01 3 -0.57 37 0.37 4 -0.28 40 0.4 46 0.15 47 0.15 48 0.15 5 -0.42 6 -0.49 7 -0.87 8 0.3 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 5 4 22 23 24 25 rings 6 5 6 14 15 16 17 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 00523CA500000001 > 61.6669 > 55.821 > 10 15 18335695079412102168 10693767 8 11747200386192208857 1100329 8 18268710682794122261 11488393 25 17629212515225911790 11646440 116 18131070446133658024 11796584 16 16949998124067286019 11963148 33 18187359956544856130 12035758 1 18341611559316498010 12236239 1 17676485021920187364 12553582 1 18340477932821823996 12596602 18 17603580812233989512 12730499 353 18060704974979620886 12916748 109 18342458123910716732 13140716 1 18196646513388052304 13533116 47 17203618043193401822 13540713 4 18124594180574175908 13583140 156 17241304920251343573 13782708 43 14201664318334972992 14787075 74 18114186371162411507 14790565 3 18194689386996394588 14955137 171 18408890654778213676 15183329 4 10015588306889135351 15927050 60 17618513515631813380 17834072 8 9439402432460773451 18608769 82 18412829114256238238 18785283 64 18263083390926379548 200 152 12612750216211544175 20028762 73 18129381665299345967 20261772 1 18341894108309540479 21033648 29 17987783151437369913 21267235 1 18409169875366300078 21623969 137 18408605859353829194 21637258 2 16153697756551287025 21781051 124 18262250966989486166 22182313 1 18268426841406281732 22224240 67 18202282520351814735 23198884 109 15339119052486296519 23402539 116 12324237248317648367 23559900 14 17826232887083778159 23569914 2 14617379669595857091 23569943 247 17488188080390537294 2838139 119 13614524039333667193 3009799 131 8646771084361384806 392239 28 18059570325781076881 4015057 19 13840561673636054780 4098825 35 14908186343969035488 4325135 7 16660365900443810486 439807 62 16371301047097276843 44062 13 9367045775655875721 465052 167 17967254212879294856 5104073 3 18196088850333501745 59682541 35 18337953497290180395 59755656 520 17346878961588326614 633830 44 13470103186856477518 7495541 125 17603587460516432924 8988823 20 14562533998726189198 > 476.07 14.6 2.17 1.39 1.62 0.52 -0.57 -2.21 -5.93 0.75 0.2 -0.11 -0.13 0.86 > 1013.929 > 261.2 > 2 5 10 $$$$