3501972 -OEChem-05082407253D 47 49 0 1 0 0 0 0 0999 V2000 0.5654 2.6022 -1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 -0.0917 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.3638 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -0.4868 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -2.7793 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -3.5533 -1.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 1.0854 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -0.1073 -1.1129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9194 0.9242 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 2.1190 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 3.4025 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 3.6408 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 2.4531 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -1.4498 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -1.5472 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -0.1029 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 0.0151 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -0.2171 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -1.2330 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -1.1962 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -2.6128 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 0.0188 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.2132 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -0.0952 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -0.2118 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -0.0082 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 2.2632 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 1.9376 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 4.2512 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 3.3293 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 4.5224 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 3.8141 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.1039 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.3098 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -3.6050 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -2.9452 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.5647 3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -2.1480 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -1.4713 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -2.1757 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -1.2471 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 -0.5985 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.1107 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -0.3053 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -1.1722 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 0.6384 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4365 -0.1908 2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 21 3 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 3501972 > 0.8 > 2 1 > 30 1 -0.57 10 0.14 12 0.06 13 0.49 14 -0.07 15 0.2 16 -0.14 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.27 21 0.49 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.21 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.53 43 0.15 44 0.15 5 -0.9 6 -0.56 7 -0.12 8 0.42 9 -0.04 > 4 > 8 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 16 17 18 22 23 24 rings 6 3 7 8 9 14 15 rings 6 7 9 10 11 12 13 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 00356F9400000002 > 94.5873 > 40.613 > 10165383 225 17768560225331327404 10369192 42 16483592082388757912 10906281 52 18263661601621095125 10930396 42 17977625940281764824 11578080 2 17558286340602029065 11595378 159 18334006220983060952 12553582 1 18263942075263582423 12633257 1 17917424393321886856 12788726 201 18187943788754922064 13004483 165 18266163105762468116 13140716 1 18124332737805124099 133893 2 17106191687259459364 13583140 156 18126534913867124992 14178342 30 18194981664016190901 14420673 8 17758672244876528898 14787075 74 17319605743407582420 15230672 131 18051135792730580702 15475509 35 16664897125491058963 16945 1 18342470235291041807 17349148 13 18057333975497758287 17780758 139 17823396255190859442 19319366 153 17176049137234712844 19377110 9 18040986389729937016 200 152 16805314505353725194 20600515 1 17915458509206912871 20642791 35 18050304836052673164 21033648 29 17989495103741647856 22112679 90 18124885808758596127 22182313 1 18122084021946619687 2334 1 17693402318120212983 23419403 2 12709737084298387859 23559900 14 18053118232387434668 23598288 3 17750223734623889524 2748010 2 17978255784825366383 3380486 77 17386301960008770703 34934 24 18048893075479593573 350125 39 17981343195890194591 35225 105 18048845581799773873 469060 322 18200576082199177309 484985 159 16373228314333331226 5171179 24 17840030645726880151 5265222 85 18270699601795151630 81228 2 18338502101952619084 90316 7 18410853308370665079 9862522 239 18271230630675739790 9925002 15 17912078661781132727 9981440 41 17840841028771844160 > 482.83 7.73 3.68 1.97 8.39 1.44 0.59 -1.46 5.98 -3.61 -1.64 1.03 -0.6 0.37 > 1038.5 > 262 > 2 5 10 $$$$