27868508 -OEChem-05032422043D 47 49 0 0 0 0 0 0 0999 V2000 2.2152 -0.9054 0.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.2365 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -0.5240 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 1.7827 0.2401 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8911 0.2767 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.4272 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.1099 -0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.0876 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.1753 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.7015 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 0.9814 1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -0.6038 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 0.7788 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -1.4770 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -0.8452 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.2270 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 -0.6699 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 2.8023 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 2.3925 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -1.6906 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -1.6030 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -0.6986 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -1.5186 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 -0.7538 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -0.4620 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -1.2821 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -0.1994 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7657 0.7080 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 1.0237 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 0.5672 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -2.4785 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -0.9250 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -0.6087 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 3.3994 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 3.2201 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 2.8255 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 2.3787 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 3.0045 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 2.8863 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6047 -2.4167 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.2607 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -0.4662 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -1.9361 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -0.0501 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -1.5479 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 0.3642 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9247 -1.1196 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 1 4 -1 M END > 27868508 > 0.8 > 1 19 9 3 22 12 7 20 17 21 18 4 14 13 8 15 5 6 16 2 11 10 > 36 1 -0.24 10 0.65 11 0.14 12 0.12 13 0.62 14 -0.18 15 -0.15 16 0.03 17 -0.15 18 0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.17 28 0.91 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.9 6 -0.42 7 -0.63 8 -0.14 9 0.18 > 6.4 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 28 anion 5 1 6 10 12 13 rings 6 16 22 23 24 25 26 rings 6 8 9 15 17 20 21 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01A93D5C00000001 > 80.3279 > 45.73 > 10162869 55 16558740226842626638 10299344 5 14779546790137575123 10319926 262 17240766241780558979 10951579 204 18120952619438352005 11796584 16 16515692177852164162 12236239 1 18059858402112146911 13533116 47 18060144241408509634 13914758 101 18201440251294409249 14216079 64 18336547115082772230 14251764 18 16370727046029504443 14294032 229 17387693804180436589 14347424 109 18343860031327334672 15131766 46 17057784490147650376 15183329 4 17821447950398133009 15728490 51 9150879573690172805 15849732 13 18131068234315028495 173720 79 14692572109282422660 18222031 100 18335146410224705900 18335252 98 11025800885922772952 20105231 36 11819277728800564657 20511986 3 17917703638767848687 21130935 74 18337951289540528610 21150785 3 12103559796955778307 21298829 104 18340209596957167169 21344244 181 10953730072087213752 21774942 28 17632024040047409825 21792934 111 18335129896007264288 21792938 131 17532081701747941042 21859007 373 18410285887757800069 22224240 67 10952045645836574719 23516275 137 15286206056106450040 23522609 53 15357993230423691703 23559900 14 18115874164297378672 23569943 247 18196098750725015546 24893992 56 17821730564268943825 249057 25 16558762208179494786 2838139 119 18335138705433542533 3004659 81 16950001448561850678 3009799 131 17632576063555900817 3103668 31 17895752868488494045 335352 9 18260270754440977151 3633792 109 17845939529062918835 4325135 7 13542463163560968241 439807 62 17386005019461859290 504579 68 16773518862630619116 5758199 1 9295288348486808271 57724786 102 17386853996197222397 58260988 647 12974426809821974760 59755656 215 18261112941513981407 6394761 36 17821730520596759575 8988823 20 17846498158505645464 9663363 56 18333168358973869238 9971528 1 18340492265792172740 > 546.64 22.48 2.07 1.47 28.05 1.05 -0.34 0.44 0.75 -1.96 0.19 -1.3 0.25 1.55 > 1165.649 > 305.9 > 2 5 10 $$$$