68514500 -OEChem-04262405493D 49 52 0 1 0 0 0 0 0999 V2000 4.5553 -2.6618 -2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 0.0900 -0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 1.3108 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.8379 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -1.4068 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -2.1272 1.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 -0.8884 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -2.3007 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -2.5874 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -1.4840 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -0.1272 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -0.2522 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 1.0960 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -0.9087 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 2.1915 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -1.5616 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 2.9097 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 2.5334 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -1.4599 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -0.7352 -1.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8725 -2.1586 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 3.9698 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 3.5937 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -1.2707 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 0.7616 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 4.3119 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -2.9901 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -2.4949 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -2.6565 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -3.5570 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 -1.4390 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 -1.7160 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -0.0629 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.6850 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -1.6074 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 2.6553 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.9904 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -0.9347 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -1.8320 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -2.6932 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 4.5281 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.8606 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 -0.7631 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -1.1368 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.9891 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 1.1658 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 1.3053 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 5.1371 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -2.9658 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 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 26 48 1 0 0 0 0 M END > 68514500 > 0.8 > 1 31 52 69 40 15 61 62 9 23 46 6 59 72 21 3 44 65 16 10 56 38 54 49 71 37 42 33 63 50 25 75 53 30 32 36 35 64 12 13 20 41 76 58 2 78 43 14 24 22 26 55 73 5 17 48 29 28 4 18 7 34 66 11 57 51 19 68 45 77 47 70 8 27 39 74 67 79 60 > 32 1 -0.68 11 0.26 12 -0.05 13 0.23 14 0.36 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 0.31 20 0.37 21 0.16 22 -0.15 23 -0.15 24 0.28 26 -0.15 3 -0.71 35 0.15 36 0.15 37 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 48 0.15 49 0.4 5 -0.87 6 -0.62 7 -0.33 8 0.18 > 5.8 > 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 donor 4 4 5 6 19 cation 5 2 3 7 12 13 rings 6 15 17 18 22 23 26 rings 6 2 7 8 9 10 11 rings 6 4 6 14 16 19 21 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 041572C400000001 > 59.867 > 50.851 > 10369192 42 16986277691536778706 11524674 6 17480005837279952576 11578080 2 17099698805062651669 12156800 1 14712492987956173204 12166972 35 17386550389733868610 12293681 160 18114186315385924186 12553582 1 18338508652194638947 12788726 201 18047751503400215067 13009979 54 17682657554943312186 13149001 5 18116724103902332290 133893 2 18265621064158548977 13402501 40 18120087536364267704 13965767 371 15379620272033718888 14790565 3 17835235645822850549 14910302 57 17772471175538650558 14955137 171 18196961940508304889 15475509 8 18129947754962705941 15664445 248 18341607131274300394 17909252 39 17908995644341935791 1813 80 18201995538794410055 20028762 73 16465023684084031771 20567600 347 17545867691435916703 20600515 1 18057298653227442737 20642791 105 17034125946059194617 20642791 239 18187368696934502661 20642791 35 18409160026700646845 20691752 17 17532916415450423797 20775438 99 17764575917078107127 20905425 154 18265593485751619272 2132832 1 17534598453392635482 23366157 5 17897138403947707441 23419403 2 17684119106681136291 23557571 272 18129365026315647578 23559900 14 18130215065058230919 238 59 17906462369598415052 238918 7 17328302961707880138 3298306 158 17833552679835153916 352729 6 17255096971310189405 5085150 59 17763178438616698892 57527295 17 17912951631560286101 57527585 103 17680747905725960642 6138700 20 18190725622209528072 621550 5 17417810591537410970 70251023 43 18270128911556164406 7364860 26 18195509610159931025 84936 31 17343763044440367760 > 504.29 7.83 4.97 1.98 3.72 5.26 -0.67 -6.89 6.22 -3.72 -0.54 -1.56 -1.25 0.96 > 1096.459 > 274 > 2 5 10 $$$$