314969 -OEChem-05251309313D 40 42 0 0 0 0 0 0 0999 V2000 0.9181 2.5432 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -1.3324 -0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -0.4482 2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 2.4849 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 0.9397 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -1.5972 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -0.2555 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.4633 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -0.4569 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -1.7131 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 0.0865 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.8880 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -2.6044 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.2823 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -0.5000 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 1.8868 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.1895 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -0.1449 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -0.2132 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 0.2406 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 0.1198 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 0.5735 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 0.5130 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 3.9700 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 -1.1957 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -2.6847 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 1.1155 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.6222 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 -3.0373 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -0.5141 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 0.2943 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 0.0725 -3.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 0.8798 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 0.7721 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 4.4071 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 4.2636 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 4.3289 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -2.1888 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 -0.7819 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 -0.5586 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 314969 > 0.8 > 1 9 7 4 6 5 2 3 8 > 34 1 -0.43 10 -0.3 11 -0.11 12 0.01 13 -0.18 14 -0.15 15 0.47 16 0.81 17 0.81 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 0.33 7 -0.2 8 -0.09 9 -0.09 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 9 10 rings 6 18 19 20 21 22 23 rings 6 6 7 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0004CE5900000001 > 73.595 > 35.633 > 10165383 225 17749113253781676983 10366900 7 18040705953628610797 10693767 8 18058723598685918054 11725454 13 17749656464081262939 12011746 2 18408045091544344886 12236239 1 17489870431916879531 12403259 415 18187648041759980147 12422481 6 17534606412310588668 12730499 353 18259983756790561779 12788726 201 18191019015335083576 12969540 114 18261382360860260295 13134695 92 18410575076374019700 13402501 40 18113894957847896501 13540713 4 18194970870842562794 13583140 156 17895196649001545635 13726171 33 15647887107464931565 13911987 19 18335434456195781990 14289585 56 18270108020539676181 14347329 18 17095792218827470925 15003188 100 18335974381008669485 15099037 51 18409451392607121602 15238133 3 16878207715128031392 17349148 13 17775010106362878330 17357779 13 18408604734199199740 18186145 218 18410565215340026675 18222031 100 18131068204466489418 200 152 17847062181647191371 20775438 99 17338397479716652175 21033648 144 18270116945323304860 21033648 29 18040431135339648649 21033650 10 15553075223258207898 21521239 73 18059846294652054967 21641784 216 18043552533435759164 21709351 56 18411698824724014079 21792961 116 17895768309333258882 221357 26 18410003309053446933 22224240 67 8069735278654429182 22289505 5 18334850580723675565 22393880 68 18336256933758849263 23402539 116 18201727210722992538 23536364 44 18193552268629674388 23557571 272 17386016078780736371 23559900 14 18271242824177181058 23569914 2 16374350060695673692 266924 87 18120941603353106326 3004659 81 17418081110374302847 3009799 131 18411696578656194826 335352 9 18411425012169348142 3524813 1 18040708165267872829 474 4 18340480162431842993 5326457 24 16630250195186388702 574716 61 18059278972780382189 5969126 39 18271526374013758500 7471813 234 17561363984763663208 7808743 9 16298385743352115159 9971528 1 18201714072476270928 > 480.16 12.79 2.78 1.45 0.58 2.44 0.2 -0.31 6.29 -2.67 -0.51 2.07 -0.11 1.33 > 1057.267 > 258.9 > 2 5 10 $$$$