69689011 -OEChem-05052415223D 52 54 0 0 0 0 0 0 0999 V2000 5.0534 -1.8279 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 0.9127 -0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 -0.2536 -1.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -0.8282 1.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -1.1653 0.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 1.0502 0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 2.9355 0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.1880 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -1.1901 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 1.0768 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.0033 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 -1.0848 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 1.0972 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 0.8522 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.2822 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -0.2859 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.6532 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 1.5294 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 0.7300 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.4856 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 1.2541 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -0.9721 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 0.3993 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -2.3301 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 2.3304 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -1.7486 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.7899 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 2.1032 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 0.7088 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -0.4594 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 0.9740 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -0.6928 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -2.0891 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7922 1.6643 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 1.6193 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 0.2019 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.0994 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 1.8103 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 -0.2018 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -2.5732 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -2.6467 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.7991 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -2.5623 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 2.3256 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 3.4572 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 3.3839 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 -2.9906 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -1.5104 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -2.9064 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 2.5616 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.8391 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 2.7013 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 69689011 > 0.8 > 4 13 7 17 44 29 39 27 14 34 9 50 37 43 19 48 21 49 35 26 46 32 41 24 45 11 38 47 52 25 5 51 40 28 36 33 22 18 42 31 6 3 30 23 10 8 1 20 16 12 15 2 > 25 1 -0.36 11 0.37 12 0.27 13 0.27 15 0.37 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.9 39 0.36 4 -0.84 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.62 6 -0.62 7 -0.9 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 7 donor 4 4 5 6 16 cation 6 17 19 20 21 22 23 rings 6 3 8 9 10 12 13 rings 6 5 6 16 17 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04275EB300000004 > 110.574 > 45.706 > 105312 117 16950274114460793835 10670039 82 16443908245860235782 10693767 8 18272642407537268758 10835480 77 18262519307581509844 12236239 1 17703790301725509465 12403259 415 17894641356789936483 12670543 26 18336265656541424207 14528608 73 18342738546140365876 15081414 286 18337127742920968128 15183329 4 18334009458728960435 15196674 1 18408328795471964738 15238133 3 14417848150961486444 15475509 35 13758088342446803300 15475509 84 11314565633664296006 17349148 13 16702028598958794239 1813 80 14189574165410579227 18222031 100 18202281364752313794 18608769 82 17968663851865137747 19784866 240 17704352148057068903 200 152 18060137652490542019 20028762 73 17916865717057065614 20645477 70 18342179943110755070 20715895 44 17894348912815093180 20775438 99 17409612848074745119 21033648 29 16950554476935220229 21150785 3 17632578300944042788 21279426 13 18334298643140182539 21521239 73 18343291575009795879 21637258 2 16486960796540998487 21756936 100 13046239297937773211 22079108 93 11098152070897793710 221357 26 18336819823740776317 22224240 67 8790589408745695765 22393880 68 18335690655416568771 23402539 116 18271525299538432027 23402655 69 18410006629126138641 23559900 14 18410009965920147544 2838139 119 17603574202136629701 2871803 45 18334863775538234122 29717793 49 18201721713122623254 3004659 81 18335983082586121526 34934 24 18335701676275945610 4015057 19 18412547647215237473 439807 62 17773865567348050367 5283173 99 18187081720152145572 59682541 52 18339914918718258527 960060 61 18411984667550271148 > 477.84 14.6 2.4 1.3 2.81 0.22 0.14 -0.22 7.57 -2.64 0.15 1.07 -0.48 0.47 > 1017.449 > 265.1 > 2 5 10 $$$$