10089 -OEChem-03282416453D 55 57 0 1 0 0 0 0 0999 V2000 -5.6008 -0.3573 1.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 0.2547 -2.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -0.5610 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -0.0850 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 0.0170 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5514 -0.5412 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -0.2821 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -0.0446 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 1.4544 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.7889 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.5431 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -0.2945 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 -0.8846 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 -0.6516 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -2.0401 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 1.9110 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -0.4594 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 2.2529 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -1.6825 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -2.3415 -3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 3.2919 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.0876 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 3.6337 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -2.3105 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 4.1531 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -2.0130 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 1.1054 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.2411 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.6354 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.7995 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -0.7434 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 1.0497 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -0.3373 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -1.3686 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 0.1432 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.1741 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -1.9789 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -0.6269 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -0.2220 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -1.7382 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -2.4653 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -2.5421 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 1.2795 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 0.2554 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.9234 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -1.9507 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -1.9764 -3.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -3.4207 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -1.8654 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 3.6969 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -0.8566 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 4.3056 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.0298 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 5.2283 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.5018 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 10089 > 0.8 > 1 30 48 44 19 52 14 43 33 24 29 50 28 47 23 32 46 25 12 49 15 45 13 41 51 26 35 21 3 39 9 27 38 16 31 36 37 5 20 42 2 34 40 10 6 22 11 17 18 4 7 8 > 33 1 -0.56 10 -0.14 11 0.45 13 0.28 14 0.28 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 0.35 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.27 8 0.27 9 -0.14 > 8.2 > 7 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 6 1 3 7 8 13 14 rings 6 10 17 19 22 24 26 rings 6 9 16 18 21 23 25 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000276900000001 > 101.1248 > 35.522 > 10305334 12 16480746554131667608 10382601 240 18268712894834668081 107951 10 17468219063876242028 11578080 2 17532070770291047500 11582403 64 17263584582427035594 11640471 11 17699843226881160365 12160290 23 17542804009675716605 12293681 25 17697028141921527925 12293681 4 18049143498444472045 12403259 327 18334018306641412027 12633257 1 18342176683088282523 12788726 201 17542752366809172992 13134695 92 18334845126088848797 133893 2 18123445422756665573 13533116 47 18113903818913924587 13544653 18 17822848671966200234 13583140 156 18189052161243160203 13965767 371 18059572550706361977 14178342 30 17346591993775894247 14713325 29 17411912678744558166 14787075 74 18114462357629847306 14943834 7 17481394477309516318 14950920 106 18191893252482154475 14955137 171 18130518508407382684 15238133 3 17971205724937440433 15420108 30 17916012654388115684 17349148 13 17917421056333023895 17980427 23 17559937965553216629 1813 80 18271250425900087982 18681886 176 17631174267323343788 19078846 21 18263940860162371121 20600515 1 18188214173920216438 20723712 36 17632291298301945016 20739085 24 18202001040631724496 21330990 113 17345760673006824526 21524375 3 17693661828159775221 21756936 100 17109599116818476436 23419403 2 17679266798790690004 23558518 356 17402883922569021060 23559900 14 16732700576044742619 244849 19 17606927759993816573 3286 77 18114184142406629507 3380486 145 17914874475106152557 35225 105 17257389439604672688 394222 165 17983576587305322529 497634 4 17389373811415070338 513202 73 17983852277473262014 57527585 103 15113694679200315158 58260988 114 17320410199704900466 5895379 119 16915687846300483297 6786 2 17322131356103143548 81228 2 17764600819276733628 9841814 1 18337121115474628747 > 518.35 8.05 3.72 2.7 12.41 5.1 1.62 -5.06 -5.29 -3.64 -0.01 -0.86 -2.11 -0.17 > 1101.67 > 286.4 > 2 5 10 $$$$