11564142 -OEChem-04262412473D 51 52 0 0 0 0 0 0 0999 V2000 5.1854 -0.1242 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -0.1225 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 2.0097 0.2155 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0065 2.0274 0.0589 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0361 -1.5636 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -2.2051 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -2.1928 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.5553 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -1.5392 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.1737 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -2.1874 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -1.5588 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -1.5202 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 0.8280 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 0.9163 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.4583 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 0.3322 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 1.8096 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 1.6935 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 3.2967 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 3.3711 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -0.4875 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.6792 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -2.1035 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -3.2785 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -2.1233 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -3.2612 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -1.6688 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -0.4826 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4800 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -1.5840 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -3.2525 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -2.0420 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -3.2482 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -2.1376 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -2.0472 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -1.7182 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -2.0583 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.5629 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 0.6714 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 0.8671 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 -0.1791 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2531 -0.3864 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 2.6693 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 2.4831 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 3.8295 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 3.1609 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 3.8755 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 3.9530 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.3432 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 3.8353 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M CHG 2 3 1 4 1 M END > 11564142 > 1.4 > 1 31 3 29 19 22 6 4 9 11 30 2 26 43 42 39 36 44 27 35 24 41 32 20 37 7 8 10 12 21 53 38 14 25 50 45 16 34 52 13 49 15 17 46 28 51 23 18 33 48 40 47 5 > 20 1 -0.76 12 0.51 13 0.51 14 0.65 15 0.65 16 0.2 17 0.2 18 0.2 19 0.2 2 -0.76 20 0.51 21 0.51 3 -0.76 4 -0.76 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 > 10 > 4 3 1 3 14 cation 3 2 4 15 cation 5 1 3 14 16 18 rings 5 2 4 15 17 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B0746E00000001 > 11.5252 > 20.297 > 10763959 59 18412554202063331038 11101153 10 18339640170129688463 11796584 16 10231215692718356910 11991303 11 17203041993278862551 12422481 6 17385722478330413663 12596602 18 17530963588173271659 13167372 99 18407758127932077026 13561361 72 18114453483964267788 13878862 14 18263063488622416982 14429114 114 18268707384512836456 14528608 73 18270965747310810750 14556957 393 17060347296947764913 14790565 3 18411138030332615203 15183329 4 18413671318039223984 15419008 145 18188757376394927728 17959699 21 18411700997824615082 20058555 10 18408041827242865805 20281389 69 18260548905313713739 20691028 202 18270120089994084337 21304253 335 18260554428493833982 21388113 180 18342741788672110159 21585482 111 18113899377490960164 2748736 6 18336255790959347309 2838139 119 18413102849068768223 2916195 48 18260548939610304627 34797466 226 17988654007559454359 465052 167 8070036571275310698 5104073 3 17894347765542224770 5283173 99 18411700959011121267 > 412.25 20.27 3.97 0.99 0.58 2.33 0.17 12.07 2.8 -0.02 -0.55 -0.09 0.37 0.47 > 824.78 > 246 > 2 5 10 $$$$