5961523 -OEChem-04252421193D 49 51 0 0 0 0 0 0 0999 V2000 3.2091 0.6526 1.1869 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 4.7062 -1.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 3.9682 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.1627 -0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 -0.7677 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -0.8363 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3099 0.2929 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 -2.1413 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 -0.3828 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -1.1720 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.5650 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.9647 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -1.2367 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -0.6297 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -0.0249 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -1.0318 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 1.3578 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -0.2785 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.4037 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -0.1926 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 -1.1282 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 -0.0388 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 -1.9374 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 3.7512 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 -0.8519 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 -1.7895 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 0.3646 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 0.0471 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 1.2848 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 -2.4509 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5203 -2.1000 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 -2.9281 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5514 -0.3535 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 0.6098 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 -1.1118 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -1.3877 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 -0.2990 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -1.4991 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -0.4155 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -2.0291 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 1.6835 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 1.3485 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.0918 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.5367 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 0.6912 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -2.6730 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9236 -0.7490 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 -2.4132 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.5742 -0.8815 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 0 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 > 5961523 > 0.8 > 1 20 9 12 21 17 22 14 10 8 3 18 15 16 19 13 11 6 5 2 7 4 > 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 > 1 > 0 > 0 > 1 > 1 > 005AF73300000001 > 75.9272 > 40.728 > 102385 1 17689715264215756062 10688039 33 18410011018598714724 10815517 723 18268721519625033505 10940486 97 17987512791651301143 11524674 6 9007052478834957077 11646440 116 18335708242758870643 12166972 35 18202002183403904777 12236239 1 17131832071050107983 12516196 113 18409448102551442034 12788726 201 18114737123398078792 13383665 225 18266764432341177156 13533116 47 16630529510137693486 13590594 115 18408890629219861305 13673619 4 17822294617506889487 13685833 64 18343585152745540426 14028597 1 17677328299355482912 14251764 18 17060337439866178062 14840074 17 17988924479103915214 14955137 171 18339082691373751883 15021287 119 18342736369146017079 15081414 286 18338791342193985288 15131766 46 15911329188048836104 15183329 4 16587740936652123307 15198563 99 18263925449630374940 15276724 80 18411985750051432492 15419008 47 18113891668024364821 15849732 13 18060418027998128319 16087824 20 18193840341568363597 17492 89 18051131699088397383 17980427 23 17632028493833231865 18006028 8 18409448089771820886 1813 80 18200610149726859724 18365409 1 18047751499512645269 19141452 34 17917706937519230942 20238998 120 18413387635729644984 21033648 29 17846201259979726219 21049683 118 8645916673716829644 21236236 1 18271808956284935977 21267235 1 18413394236893372946 21285901 2 18201163161447912950 21304303 172 18271531901167598849 21365058 113 18260271884218070157 21641784 216 18263380139587374204 21792961 116 17968649424400044438 23175994 123 18335140916518370549 23559900 14 18339357599857274259 23569943 247 18196653999585836243 23845131 108 17405715778680120081 24771750 20 17611479918411322212 249057 3 18341045299030455559 283562 15 18336547093211680058 3004659 81 17967254208895758926 3103668 31 18116429250715002989 314173 85 18410579478789240778 340366 18 18270960271032232663 34797466 226 17603595127729564214 4144715 1 18190465046622365835 437815 12 18335138709089816365 469060 322 18263093131927830040 513202 73 18197223550908402014 5969126 39 18341327799834125028 59755656 215 18334293137098299210 9971528 1 18342734165157686137 > 522.2 17.41 3.41 1.21 0.6 6.71 0.05 -12.68 0 -0.43 0.75 0.55 -0.01 0.93 > 1109.887 > 294.4 > 2 5 10 $$$$