8071937 -OEChem-04262414543D 48 50 0 0 0 0 0 0 0999 V2000 -0.7192 -1.5950 -0.1516 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -1.5417 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -1.7888 -1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 2.7824 -0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 3.1267 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -0.2237 -0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 0.3084 -0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 0.0691 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 0.9754 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -1.2927 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 1.0996 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -1.1251 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 -0.3494 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.7488 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 0.1835 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -0.0968 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.1764 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -2.1915 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 0.8968 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.6573 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -0.6518 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 0.1201 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 0.0501 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 2.3293 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 0.5399 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.9726 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 0.5663 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -1.8155 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -1.9211 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 1.7055 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 1.6228 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -0.6899 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -2.1066 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.1601 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 1.5687 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 0.8744 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -0.5645 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6263 -0.7238 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.7287 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -2.9266 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 -0.9361 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 -1.4909 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 0.2179 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 0.2908 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 1.0456 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 -0.6469 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 1.2894 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 3.7607 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 8071937 > 0.8 > 1 46 28 15 36 44 10 23 7 35 42 3 22 5 38 2 4 33 31 24 25 40 27 14 30 6 41 39 29 17 16 45 21 13 8 34 11 26 18 37 32 12 9 19 20 43 > 20 1 -0.08 11 0.3 12 0.3 13 0.28 14 0.18 15 -0.18 17 -0.14 18 0.46 19 -0.09 2 -0.56 20 0.69 23 0.1 24 0.81 3 -0.57 4 -0.65 47 0.37 48 0.5 5 -0.57 6 -0.66 7 -0.49 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 13 21 22 hydrophobe 3 4 5 24 anion 5 1 15 17 19 23 rings 6 2 13 14 15 17 18 rings 6 6 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 007B2B0100000001 > 61.5447 > 50.868 > 10 15 18343010126345734048 10319926 262 18266452110782524842 10906281 52 18265917880404700981 11646440 116 18336841852685670331 11796584 16 16805603693727949850 12035758 1 18339093656995003739 12166972 35 16950287321089239804 12236239 1 17022621974819338806 12403259 415 18060138696526349444 12516196 113 18343867736197697157 12596602 18 17458341979272430848 12838862 33 18336821980479341281 13140716 1 18267025153011993813 13402501 40 18272088292652607352 13533116 47 18187925037318475114 13668630 136 14779266397740517306 13862211 1 18408323306820316815 13914758 101 16950553329888743309 14178342 30 18189620445345438340 14341114 176 18409730647633996210 15183329 4 10809336737548885092 15188451 53 17894621548806702090 15788980 27 16443065014836202223 17349148 13 17023193712291860402 17980427 23 17417827136368847537 1813 80 17531250598951409068 19141452 34 18201722890044103615 19489759 90 17530680996504777637 19784866 240 15936410026844951834 1979834 28 18059870471086033734 200 152 15140680288831742223 21033648 29 17774421816956732496 21065199 12 18341328904062667550 21150785 3 12679457591037410993 21236236 1 18340488868404866021 21792934 111 18410576154838325905 22061861 79 13190340162830576882 22079108 93 16415191300066371326 22122407 14 16056890160078048347 23366157 5 17536886833252986965 23402539 116 18412260657790720759 23557571 272 18270415888122010316 23559900 14 18336840770269606566 23845131 108 17404031327182949801 29717793 49 14418131791055654290 3004659 81 17967544488470985278 3009799 131 18336255791718963973 335352 9 18408612466047193837 3472631 163 12679172847949206610 34797466 226 15554174765024633405 3680242 22 18260556635874609920 4325135 7 17203322333987975998 5104073 3 18198903609334205546 5283173 99 18187639155520553213 5374978 207 18408888451559853756 59755656 215 18261675878978406102 6004065 56 18201151174410428399 621550 34 17917718941957688998 6913067 236 18272365377956489758 7226269 152 18186239537273543659 > 464.32 15.42 2.31 1.21 9.59 1.31 0.21 -2.94 6.48 -1.23 -0.33 0.91 -0.2 0.76 > 967.139 > 265.9 > 2 5 10 $$$$