57345705 -OEChem-05112409393D 62 66 0 0 0 0 0 0 0999 V2000 -5.6856 2.0954 -1.1718 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -0.0287 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -0.2468 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -4.2633 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 2.0732 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 1.2817 0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -2.1813 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -2.2386 -1.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 1.2028 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 1.3767 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 2.4149 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 1.5047 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 3.2715 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 2.4585 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -1.1034 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.0008 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -1.1409 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 2.9528 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -2.1997 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 2.5152 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 2.4675 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -2.2848 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 2.6654 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 2.9455 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -3.3338 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -3.3765 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 2.3707 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 2.6510 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 2.3633 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -3.1781 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -2.8507 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -3.4388 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.9569 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -3.1025 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -1.6868 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 0.4533 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 1.9730 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 2.3331 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 3.3921 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 2.5241 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 0.8350 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 3.9504 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 3.8512 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 3.3547 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 1.7368 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 2.4205 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5398 3.4773 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 1.6597 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 2.3727 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 3.4107 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -2.3386 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 2.6674 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 3.1667 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -4.2278 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -4.2651 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -1.3074 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 2.6450 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1349 2.1335 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -4.1374 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -1.4892 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 -3.5327 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 -1.0019 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 16 2 0 0 0 0 4 30 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 56 1 0 0 0 0 8 34 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 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 27 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 57345705 > 1 > 2 54 37 1 27 44 38 22 10 39 23 46 11 21 20 8 35 33 29 15 24 50 14 36 19 32 13 31 52 47 6 18 51 48 53 49 25 40 42 16 26 9 43 55 45 41 12 30 4 56 7 28 34 5 17 3 > 45 1 -0.19 10 0.21 11 0.21 12 0.3 13 0.41 14 0.3 15 0.08 16 0.54 17 0.09 18 -0.14 19 0.12 2 -0.34 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.09 32 -0.15 33 -0.15 34 0.16 35 0.16 4 -0.57 5 -0.69 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.62 9 0.26 > 7.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 3 14 20 21 hydrophobe 4 5 9 10 11 rings 6 15 17 19 22 25 26 rings 6 18 23 24 27 28 29 rings 6 8 31 32 33 34 35 rings 7 2 6 9 12 15 16 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06A900000002 > 118.2148 > 60.92 > 10190108 129 18191887814315299401 10190206 1 17974027321077817460 10675989 125 17904484352660012860 1100329 8 18194394486020598538 11513181 2 18202566172307629526 11578080 2 17630864110913955002 12156800 1 18198316598456891545 12788726 201 18268142231024453227 12978246 48 18051972524592563017 13140716 1 18338792312703113251 13560911 43 17971465450136383147 140371 6 18048603904274532660 14394314 77 18341899602385582769 14681490 219 18196929096556373191 14790565 3 18338517409263437005 15001296 14 18336260133566889947 15274700 147 16235364218955095164 15320467 1 18193273220535987815 15351339 4 18264469819971497787 15968369 153 17845353566521380939 16067690 210 15408627815710332833 16112460 7 18197778804031996019 17138139 8 17843371100097094101 20028762 73 17911790284940222519 20764821 26 18410289173280537971 21133410 90 17274818087202466539 338550 245 18335703793246455404 463206 1 18341047407194701017 469060 322 17749384897214361445 50150288 127 17774455961456534201 6036956 94 17540544943141740564 653340 110 18341607157027884152 > 675.48 12.62 6.46 1.34 1.5 2.78 -0.02 -5.67 1.13 -4.24 -1.05 -0.83 -0.56 -2.96 > 1477.055 > 366.3 > 2 5 10 $$$$