3931641 -OEChem-03292419203D 49 51 0 0 0 0 0 0 0999 V2000 3.2092 0.6525 1.1870 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 4.7064 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 3.9691 0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -1.1628 -0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -0.7679 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -0.8370 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 0.2938 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 -2.1408 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4588 -0.3838 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -1.1721 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -0.5658 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -0.9640 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -1.2360 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -0.6297 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -0.0246 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -1.0313 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 1.3582 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -0.2784 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 2.4039 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -0.1930 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -1.1285 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 -0.0394 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 -1.9378 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 3.7516 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -0.8527 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -1.7902 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4029 0.3660 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 0.0488 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9032 1.2855 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 -2.4497 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -2.0991 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -2.9283 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5519 -0.3541 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 0.6085 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -1.1133 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -1.3877 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -0.3002 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -1.4980 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -0.4156 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -2.0287 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 1.6839 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.3491 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 2.0920 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.5366 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2579 0.6905 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 -2.6733 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 -0.7499 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -2.4140 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 5.5747 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 24 1 0 0 0 0 2 49 1 0 0 0 0 3 24 2 0 0 0 0 4 18 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 3 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 3931641 > 0.8 > 1 16 42 37 34 38 11 4 41 31 35 30 12 13 10 39 24 36 2 14 18 23 32 33 19 40 7 27 22 26 6 15 8 20 25 17 28 29 9 5 21 3 > 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.09 16 -0.18 17 0.14 18 0.33 19 0.06 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 0.14 6 -0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 24 anion 4 5 7 8 9 hydrophobe 5 1 4 18 20 21 rings 6 20 21 22 23 25 26 rings 6 6 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 003BFDF900000001 > 75.9281 > 40.728 > 102385 1 17689715264210474822 10688039 33 18410011018598714724 10815517 723 18268721519625033505 10940486 97 17987512791651301143 11524674 6 9007052478840231829 11646440 116 18335708242758870643 12166972 35 18202002183414467265 12236239 1 17131832071050107983 12516196 113 18409448102551442042 12788726 201 18114737123398078792 13383665 225 18266764432346451908 13533116 47 16630529510137693486 13590594 115 18408890629225136057 13673619 4 17822294621796608007 13685833 64 18343585152745540426 14028597 1 17677328299355482912 14251764 18 17060337439866178062 14840074 17 17988924479103915214 14955137 171 18338801216402328971 15021287 119 18342736369146010583 15081414 286 18338791342193985288 15131766 46 15911047713061601928 15183329 4 16660361480690919347 15198563 99 18263925449630374940 15276724 80 18411985750056713732 15419008 47 18113891668024364829 15849732 13 18060418027998128319 16087824 20 18193840341557827057 17492 89 18051412074548199047 17980427 23 17632028493827957113 18006028 8 18409448089771820886 1813 80 18200610149726859724 18365409 1 18047751499512645269 19141452 34 17917706937519230942 20238998 120 18413387635729644984 21033648 29 17846201259979726219 21049683 118 8645916673716836140 21054139 6 8718538390471652929 21236236 1 18271808956284935977 21267235 1 18413394236893372946 21285901 2 18201163161447906454 21304303 172 18271531901167598849 21365058 113 18260271884212795397 21641784 216 18263380139587374204 21792961 116 17968649424394769686 23175994 123 18335140916518370549 23559900 14 18339357599857274259 23569943 247 18196653999585836243 23845131 108 17405998353184282785 24771750 20 17539140849380872356 249057 3 18341045299030455567 283562 15 18336547093211680058 3004659 81 17967254208895758926 3103668 31 18116429250715002989 314173 85 18410579478789240786 340366 18 18270960271032232663 34797466 226 17603595127729564214 4144715 1 18190465046622365835 437815 12 18335138709084541613 469060 322 18263093131927830040 513202 73 18197223550913676766 5969126 39 18341327799834125028 59755656 215 18334293137093024450 9971528 1 18342734165157686137 > 522.2 17.41 3.41 1.21 0.61 6.72 0.05 -12.68 0 -0.44 0.75 0.55 -0.01 0.93 > 1109.861 > 294.5 > 2 5 10 $$$$