53377399 -OEChem-04192401163D 50 52 0 1 0 0 0 0 0999 V2000 1.0940 2.0427 -0.4959 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 3.0518 0.9363 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 1.4161 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -2.4003 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -2.3677 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -1.1390 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 0.5372 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 1.0685 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4018 -0.5422 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 0.0359 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8965 -0.7303 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 0.0310 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.0054 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 0.2736 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -0.4935 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.3662 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 2.1375 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -0.4415 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.5510 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -1.7839 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 1.4965 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -0.1654 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3426 -0.2464 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 -1.1293 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 0.5598 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3813 -1.2062 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 0.4831 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1282 -0.3999 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 0.0013 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.8367 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -1.7261 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -2.0918 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -2.6648 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 -2.4007 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 0.2968 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5523 1.3086 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 -0.1619 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 0.4967 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 -1.2324 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5827 -0.7267 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 2.2755 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 3.1200 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.4077 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -3.3123 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 1.8059 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -1.7629 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 1.2321 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -1.8933 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0642 1.1038 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2125 -0.4610 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 43 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 53377399 > 0.8 > 1 8 3 4 9 10 2 11 12 13 6 5 14 7 > 32 1 -0.08 10 0.28 11 0.18 12 -0.18 16 -0.14 17 0.46 18 -0.09 19 0.1 2 -0.38 20 0.81 21 0.5 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.65 43 0.37 44 0.5 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.49 8 -0.49 > 7.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 20 anion 4 9 13 14 15 hydrophobe 5 1 12 16 18 19 rings 6 23 24 25 26 27 28 rings 6 3 10 11 12 16 17 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 032E797700000001 > 98.6967 > 61.049 > 10050765 1 18052823546260054503 10299344 5 18343585148887740983 11135926 11 18409724042032908647 11315181 36 7853575704730781213 11524674 6 15626222433899530549 11578080 2 12541566802542073966 11719270 70 18334853909481903834 11991303 11 17023195971165857034 12166972 35 18186804694466518676 12236239 1 18272934938191672517 12516196 113 18202281425156272881 12838862 33 18337936948971040409 13533116 47 18413389856649281688 13692114 37 18270954751967998002 13862211 1 18334011654121672658 14068700 675 18343585148545817729 14251764 18 18341895198983099358 14394314 77 18341899550635050273 15131766 46 15432313779186035878 15183329 4 18408886247698571711 15419008 47 16370999724406908557 16993438 75 17825113851289478083 18681886 176 18413101779600793280 20028762 73 18343302557019619270 21150785 3 16008752420322637108 21267235 1 18411142419852183445 21792934 111 18130781261928346297 22311459 1 18408322185628117682 23035841 295 18343584049391963421 23522609 53 18055947435311349209 23559900 14 18189895499673420201 23569917 315 18335703780985137418 23569943 247 17695923133506830558 3004659 81 18334290985493192001 3178227 256 18186527608987698936 335352 9 18335704970442086526 34797466 226 17132116858158604436 350125 39 18409729534673483736 397830 11 14619931855649514687 4073 2 17968100888673282587 4325135 7 18411982460063558141 484989 97 18116723004828639259 5283156 175 18343303656520281437 58260988 393 15698008396777844058 59755656 215 18186519882420998602 59755656 520 17676482887026587915 > 550.49 22.83 2.42 0.98 16.32 0.67 -0.12 -6.75 2.37 -0.8 -0.27 -0.18 -0.09 -1.65 > 1153.131 > 313.4 > 2 5 10 $$$$