160410 -OEChem-03292410073D 40 43 0 1 0 0 0 0 0999 V2000 0.2128 -0.5179 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -1.6945 -0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -0.9883 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6930 0.5800 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -1.7877 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.8555 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 0.3581 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 1.9205 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -0.5817 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 2.4239 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 1.7336 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 0.4525 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 1.3880 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 2.9248 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 2.6625 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.7180 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.3255 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -2.9786 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 -1.8345 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -0.8128 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 -0.8083 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -2.7909 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.2841 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -2.4527 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -2.3949 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 2.3543 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 3.4904 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 1.5418 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 2.3895 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 1.1881 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.8373 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 3.9428 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 3.4515 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -2.5461 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 1.1294 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -2.8968 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -3.7293 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -3.3649 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -2.7249 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.8942 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 160410 > 0.6 > 2 1 7 6 5 3 9 4 8 > 27 1 -0.57 10 0.14 11 0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 -0.15 2 -0.9 20 -0.15 3 0.41 30 0.15 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.1 40 0.15 6 0.37 7 -0.14 8 -0.14 9 0.1 > 2 > 7 1 1 cation 1 2 cation 1 2 donor 6 1 3 4 5 6 7 rings 6 4 7 8 13 14 15 rings 6 9 12 16 17 19 20 rings 7 1 4 8 9 10 11 12 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0002729A00000002 > 78.3683 > 35.568 > 10411042 1 18265335178145144155 10608611 8 18411698768852294968 10616163 171 18411703149597669694 10693767 8 17767937880781033637 10906281 52 17972603470108657953 10967382 1 18121217571696329784 11132069 177 18338794520627468416 11578080 2 17058624435214941009 116883 192 18337951298256270877 12403259 226 18341890835497027074 12553582 1 18119545463618494731 12730499 353 17467627101640821325 13140716 1 18409454704100864225 13583140 156 15123515770051256010 138480 1 15960332844370625701 14223421 5 18341046414851358344 14251745 187 18411693262466812368 14363568 33 17470476360926182368 14790565 3 17907307550206434113 15196674 1 18411419510189361816 16945 1 17904489845680260049 17357779 13 18337661022817828463 19049666 15 18339923710584501560 19141452 34 18272095998166860131 19591789 44 17977668602439568441 20510252 161 18410016506986469321 20600515 1 17170935231180900044 20645477 70 17758949708084291463 20905425 154 18340773753121081004 21285901 2 17681811227901148519 21501502 16 18337679705815081676 21524375 3 17683809804611060819 221490 88 18413673517616263254 22721475 48 18409736191898926096 22802520 49 18341611495018712304 23184049 29 18408600378959462568 2334 1 18336265764116339553 23402539 116 18335977589380952838 23419403 2 17631995533736893560 23557571 272 18342748381657698046 23558518 356 18261110806878377032 23559900 14 18124876760254682598 25 1 17977382733310614621 2748010 2 18409162251034659849 3084891 72 17619342113448599488 3286 77 17273980314243291107 335352 9 18050005489547439484 5104073 3 18341610396013539458 7364860 26 17979639257746652640 81228 2 18261112993317144833 8809292 202 18337394833703589992 9709674 26 18270118994460457710 > 401.63 6.83 3.53 0.88 3.41 0.56 0.1 -3.18 -1.08 -2.81 -0.45 0 -0.17 0.8 > 882.536 > 212 > 2 5 10 $$$$