53377395 -OEChem-04192404133D 47 49 0 0 0 0 0 0 0999 V2000 -2.1015 -1.9021 -0.4087 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -3.0362 0.9591 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -1.1318 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.5381 1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 2.4478 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 1.1175 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.4832 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -1.1039 0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 0.2770 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 0.9679 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 0.1565 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -1.1704 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 -1.8947 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 0.5056 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 0.8420 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 0.5765 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -0.4458 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 1.8987 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -1.4834 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 0.1154 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.1417 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 1.0113 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -0.7039 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2096 0.1893 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 1.0351 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -0.6802 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 0.2152 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 1.0532 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 1.9801 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -2.0623 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 -2.8674 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 1.5652 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.1783 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9009 -0.0654 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 0.6467 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3812 1.9219 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1819 0.3558 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 0.4477 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 3.4356 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -1.8684 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.6750 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 -1.3679 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.7175 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -1.3361 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0799 0.9510 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 -0.7658 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0683 0.4746 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 10 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 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 53377395 > 0.8 > 1 12 18 20 11 10 6 14 22 3 13 15 2 19 16 21 4 5 7 8 9 17 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.56 38 0.37 39 0.5 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 6.8 > 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 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 25 26 rings 6 3 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 032E797300000001 > 92.1292 > 61.048 > 10 15 17603305947269897971 10299344 5 18261111881252787910 10411042 1 17981885556609942015 10670039 82 18272368646458387000 10730089 173 18342176673938873295 10906281 52 18341624681212045139 11135926 11 18408599237084107639 11315181 36 18411140255157004793 11524674 6 16056879152008075911 11578080 2 17532919507932301245 12107698 1 17632576059034697472 12166972 35 18113337552518114236 12236239 1 18259983786037525254 12788726 201 17988078877711290841 12838862 33 18337655469214364576 13533116 47 18114174204037287074 13540713 5 18054505799393443731 13631057 29 18337951307485340523 13782708 43 16200145555683191086 13911987 19 18340473492717021367 13914758 101 17095517366626838196 14068700 675 18341895224785389613 14123256 10 18343584036122121472 14251764 18 18260828207585170010 14251764 46 14923943453517078499 14294032 229 18268998583100742329 14394314 77 18410859824163984537 15131766 46 16228321714746676740 15183329 4 18342179964532558114 15419008 47 17132111338856552960 1577012 14 18339364063482289776 18681886 176 18338228366559619354 21267235 1 18341615970907560019 23402539 116 18342453772370374302 23559900 14 18199742716747262969 3004659 81 18334855052275494192 335352 9 18343014490164570125 34797466 226 17131837590789698760 350125 39 18409727361462061112 4073 2 17458632284871019210 4325135 7 18411983555090411964 437815 12 16559030506317860417 504579 68 18187940490879357572 5486654 2 18412261744406961827 59755656 215 18272934903863803806 59755656 520 17603581967121749994 6138700 20 18410293622571283136 > 529.91 21.88 2.29 1.03 21.94 0.64 0.13 -4.34 4.11 -1.44 -0.61 -0.5 -0.23 -1.52 > 1112.699 > 301.2 > 2 5 10 $$$$