56973484 -OEChem-04182423543D 40 43 0 0 0 0 0 0 0999 V2000 1.4231 -2.0027 -0.3032 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -1.8250 1.1970 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 2.5569 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -2.5772 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -3.3056 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -1.8034 -1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -0.8224 0.7181 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 0.9156 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -0.3821 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -0.9520 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 0.3884 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 1.3797 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -1.4043 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 1.9001 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -1.8774 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 0.8036 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -1.5426 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 2.5873 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 2.1530 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -1.4588 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 -0.1207 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 3.5277 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 3.0931 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -0.9942 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 3.7804 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -0.8038 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -1.2134 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -0.0844 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -2.9262 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 1.8412 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 2.4015 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.6245 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -2.1767 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 0.2037 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 4.0626 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.2892 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -0.7396 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 4.5121 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -0.3867 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.1826 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 24 2 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 25 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 56973484 > 0.8 > 1 14 11 8 15 12 6 3 13 10 16 9 5 4 7 2 > 40 1 1.5 10 0.09 11 0.09 12 0.47 13 0.47 14 0.03 15 -0.15 16 -0.15 17 -0.02 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 0.42 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.65 6 -0.65 7 -0.75 8 -0.01 9 0.21 > 4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 17 24 26 27 rings 6 10 11 15 16 20 21 rings 6 14 18 19 22 23 25 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036558AC00000001 > 77.5522 > 45.716 > 10498660 4 18267308625813245846 10675989 125 16606026597212807149 10906281 52 18266761128519328203 1100329 8 18339642347066534950 11112241 14 16914792994517979736 11115154 58 17271127997300274909 11578080 2 17024561482954832949 11963148 33 17615965951649286419 12156800 1 16010682011663650300 12166972 35 17967538930978548006 12236239 1 17458626666320806498 12422481 6 18051105263701445368 12788726 201 18264775363786556290 13140716 1 18337962315074680547 133893 2 18191330327217731424 13402501 40 18411978074907249674 140371 6 18272101465175106715 14787075 74 18260833661370963090 14790565 3 17259908416666114137 14931854 50 18192741001680615252 14955137 171 18060139829817402006 15439362 3 18263641938580435885 15927050 60 17909547599547649550 167882 2 18265054824191652132 17492 54 18188511154472735860 17980427 23 17846789472614316601 18336668 15 18186805760140023900 18785283 64 18336548342714996377 19591789 44 18265899236278930747 20642791 13 18057606460353421049 20642791 178 18262250949028661533 20691752 17 17240756324590406001 20715895 44 17103674445851524860 20905425 154 17979372059541667558 21033648 29 17346017975237947059 22182313 1 18042102389262395605 23366157 5 18042121110365260569 23402539 116 18337667508203095118 23419403 2 18116128091253315012 23557571 272 18126853698739770198 23559900 14 18410003364861465825 3178227 256 17977399239957351193 3298306 158 18052543463148569124 335352 9 18409163282670557189 3411729 13 18266451204233371056 350125 39 18335986381279578685 3680242 22 18189622635435874482 463206 1 18199748218283370678 469060 322 18267592299786910560 5104073 3 18339653351574179107 532947 4 18268993266299754120 57527585 103 17464017559168372010 59755656 215 18264770046358957500 6443956 14 18413388743825464832 6669772 16 18055069028493904260 6823239 73 18411689994096868960 7364860 26 18341611568159912737 81228 2 17908160788498160530 9709674 26 18191586556893263947 > 534.89 10.19 4.37 1.13 3.77 3.33 0.04 -5.59 1.02 -3.24 -0.55 -0.94 0.18 0.28 > 1166.354 > 290.8 > 2 5 10 $$$$