53377397 -OEChem-06191313523D 48 50 0 0 0 0 0 0 0999 V2000 -2.2782 2.0106 -0.2737 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 3.2662 0.8943 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 0.8464 -0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -2.8303 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -2.2054 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -2.0198 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -0.7189 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.6938 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 1.4609 0.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 -0.3670 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -1.1367 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -0.2099 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 1.1509 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 1.8228 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2400 -1.2102 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -0.0720 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -0.5517 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 0.5626 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -1.8878 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 1.7393 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.3057 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 0.3522 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -0.8107 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 1.5804 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5176 -0.7455 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 1.6456 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 0.4828 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -3.1543 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -1.5959 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -1.9398 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 2.3317 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 2.5637 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -1.3943 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 -0.9967 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 -2.1756 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1856 -0.6812 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 0.4783 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1306 0.5486 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.1970 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -3.7320 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.2235 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.5053 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1623 -1.6047 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 2.6004 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2488 0.5346 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -4.0281 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 -3.0836 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -3.3308 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 34 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 53377397 > 1 > 4 26 35 15 28 5 29 20 46 36 27 31 47 17 34 2 42 33 21 38 25 23 13 39 43 12 24 6 30 9 1 45 14 8 41 18 19 32 11 10 37 7 16 44 3 22 40 > 33 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.56 39 0.37 4 -0.65 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.49 9 -0.49 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 4 5 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 3 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032E797500000004 > 106.1774 > 66.133 > 10299344 5 18343024406051884409 10595046 47 18409450267790141076 10835480 77 18339355366416718804 10906281 52 18058468584859701348 11524674 6 17060338548009705663 11578080 2 13335891390950222804 11646440 116 18201725058707111409 12166972 35 18187651292860787140 12236239 1 17894629240550141380 12516196 113 18202281420428834360 12788726 201 17917433064650348320 12838862 33 18338498811886480588 13073987 5 18411419475408020152 13402501 40 18412825789318282028 13533116 47 18413387610354719994 13685833 64 18410294722183404128 14251764 18 18273498996162117165 14394314 77 18340492166528676465 14617045 38 18411141350964411406 15021287 119 17603872230075951317 15183329 4 18410571786138810234 15196674 1 18409729534636235726 15849732 13 17749107811757173261 15927050 60 17481981646921811668 16993438 75 17751651081322544306 18608769 82 18262521515220963707 20721686 56 18334861597357475115 21130935 74 18343302535233604691 21133410 171 16976117177489700942 21267235 1 18412268345481499908 21279426 13 18337107843941294853 23522609 53 18126313975970284625 23559900 14 18199178671397787553 3004659 81 18260829281210748064 3178227 256 18336560377946408009 335352 9 18412542141868815653 3383291 50 18409448111410720939 34797466 226 17846505859403762628 350125 39 18410292510887358189 4073 2 18041564749609245874 4325135 7 18334015017223808812 46194498 28 17458063794146152684 5104073 3 18129941166272209072 59755656 520 17095519634343255715 6138700 20 18409729552206339053 7226269 152 18060422400311849977 9996256 80 18412262848466706015 999808 66 18113628906346334537 > 544.62 20.08 3.01 0.82 5.58 0.44 -0.18 3.87 0.12 1.6 -0.38 -0.69 -0.09 -0.27 > 1145.092 > 308.5 > 2 5 10 $$$$