70172081 -OEChem-03282419353D 51 52 0 1 0 0 0 0 0999 V2000 -0.2273 0.0347 -0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -0.4250 0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -1.1960 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -2.3539 -1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 2.4358 -0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 2.1555 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.5880 2.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -0.4988 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -2.4858 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -3.5115 1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 3.5442 1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 1.8034 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -0.4527 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5810 0.7087 0.6364 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 -1.1853 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4073 0.0540 -0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1376 -1.5692 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2904 1.2034 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6425 1.1894 0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8723 0.2366 1.3112 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2837 -0.1971 0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2924 -1.2513 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1969 -2.1698 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 -2.6679 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 3.1286 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 4.0583 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.1871 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 1.0965 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.5595 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 0.2277 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -2.3107 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 1.1604 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 1.4898 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 1.1010 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -0.2129 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -1.0499 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 1.5805 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -1.4485 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -3.0811 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -3.0577 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8912 -2.7081 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -2.9369 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 2.4940 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 2.1185 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.5182 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -0.6423 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -2.8629 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -4.4064 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 3.9628 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 5.0902 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 3.8167 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 70172081 > 1 > 1 32 19 13 14 22 18 35 33 16 25 28 37 34 30 21 26 8 31 12 6 27 5 23 10 7 29 4 20 24 17 3 9 36 38 11 15 2 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 14 15 17 20 rings 6 3 16 18 19 21 22 rings > 26 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 042EBDB100000001 > 65.2215 > 106.703 > 10366900 7 18271242720840029055 10616163 171 18193559093538376845 10764073 3 11021610523066853508 12553582 1 18262231102084487241 12633257 1 18334849498729468785 12788726 201 17900546666639618162 13134695 92 17418087694332229960 13140716 1 18410009979095355457 13224815 77 18267024036721319605 13533116 47 18341893056601501141 14223421 5 18264490766157449097 14251757 5 18189906305098512732 14866123 147 17045147390106723034 14955137 171 18341889753782733008 15927050 60 15237242003393166573 1601671 61 18412824694777185892 17492 89 18337955717873265523 17804303 29 18335707100587492655 19591789 44 17041485488426835909 20286276 3 18336275646941296819 20600515 1 18264469725118149184 21033648 29 17559937866726998802 21065198 57 18410576206045389963 221490 88 18338243763970097266 23559900 14 18411133649771415159 3178227 256 17978250270467946249 4015057 19 18342727551546353645 4409770 3 17611739012260413228 5104073 3 18343301444269460770 6442390 28 17404591459647490496 6823239 73 18411700972191500106 7097593 13 18041821935896921531 7364860 26 18341331192774197940 81228 2 17766857026085391784 9709674 26 18411416241634990007 > 465.52 9.31 4.32 1.32 3.77 2.59 -0.41 -4.73 0.43 -2.07 0.22 -0.79 -0.33 1.56 > 950.042 > 263.3 > 2 5 10 $$$$