57756606 -OEChem-04192412573D 51 54 0 0 0 0 0 0 0999 V2000 -0.3734 -0.0868 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 0.4776 2.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -0.1349 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 -1.1634 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 1.7547 0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -2.3574 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -0.9778 -2.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -0.5244 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 0.7661 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -0.3073 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 0.9527 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -0.3751 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -1.3583 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -0.6210 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -2.4710 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.0610 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 2.2364 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 0.1201 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -0.5532 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 2.9888 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -0.1872 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -0.7426 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -0.6936 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 3.2795 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -3.6739 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.0315 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 4.0840 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 1.8674 2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 -1.3292 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 -1.1874 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 0.3032 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 2.4439 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -0.7899 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.8187 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.2303 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 -1.5422 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 0.0259 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 4.2855 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -3.6234 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -4.5723 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -3.7843 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.3275 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 4.5325 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 3.7040 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 4.8589 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 1.9901 3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 2.4311 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 2.2532 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7378 -1.1263 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -2.1321 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 -1.6374 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 20 2 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 22 26 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 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 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 57756606 > 0.8 > 3 71 66 31 40 14 52 48 75 47 53 38 36 73 54 33 16 74 18 62 51 20 28 15 58 72 46 76 57 45 65 44 27 29 19 11 49 34 55 64 59 67 61 13 32 12 68 8 26 56 21 70 6 63 41 43 35 10 37 60 42 69 22 25 30 39 1 9 23 24 7 4 50 2 5 17 > 35 1 -0.17 11 0.08 12 0.08 13 -0.15 14 0.31 15 0.11 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.17 21 0.08 22 -0.15 23 0.26 24 -0.15 25 0.18 26 0.16 27 0.14 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 4 0.31 42 0.15 5 -0.62 6 -0.71 7 -0.62 8 -0.2 9 0.36 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 6 8 13 15 rings 6 10 14 16 18 19 21 rings 6 5 9 11 17 20 24 rings 6 7 10 12 14 22 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03714BBE00000003 > 108.32 > 50.787 > 10319926 262 18338786824520594362 11370993 144 17201943460918900851 11545043 162 18412826859387468738 11578080 2 17489878107398283249 12166972 35 17095808844524371983 12236239 1 17167874053354374388 12363563 72 18263939898158281563 12403259 118 18412538800226419228 12403259 415 17775279461537965560 12422481 6 17988928932520484485 12553582 1 18190484794940294203 12596602 18 17749953375122644110 12788726 201 17898034509681644611 13009979 54 17458922529590627555 13034934 17 17988918981134189100 13583140 156 18272365322496597370 13782708 43 18272380746135984766 14294032 229 17678455265338088877 14840074 17 17841427338815504865 14844126 61 18334020497264507667 15099037 37 18413392033770108173 15324884 4 18059303071203764900 15484559 13 12910484555856784310 17349148 13 17385732416958829306 17980427 23 17895206475728287900 18927931 339 18410864256379868567 19315092 285 16806708772124257272 21033648 29 17917131833140515624 21065201 7 18337679615852643222 21133410 52 16759711449122647086 21304303 282 17970615300157231741 2132832 1 17822580502914198005 21792961 116 17917723371213624718 22122407 14 16128667318811157385 22182313 1 17774453680701910116 22440779 20 16832697782018895991 23557571 272 18341621373559862437 23559900 14 18195536891665659950 3380486 145 17703795829786262789 376196 1 17624973833982636613 4015057 19 17271727174521096213 463206 1 17680439037248363907 57527293 21 17986961932009828714 613672 6 18265336290879491795 > 559.27 12.64 3.59 2.23 12.59 2.09 -0.53 -3.64 4.12 -7.76 1.35 1.51 -1.04 2.94 > 1232.738 > 303.7 > 2 5 10 $$$$