56588861 -OEChem-03292401223D 59 64 0 0 0 0 0 0 0999 V2000 -3.1006 -1.5899 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -5.2216 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 4.0864 -0.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -0.5908 -0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.3001 -1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 3.0376 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 0.6087 1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.0016 -0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -0.2400 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 0.2882 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.6627 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 0.6967 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 1.9444 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.5406 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -1.3706 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -0.3895 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 2.0872 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 2.5645 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2132 0.3944 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -2.8612 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -2.4812 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.5681 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -3.9597 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 3.0828 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -3.7696 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1044 0.3653 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 0.3806 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 1.1250 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 0.1657 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 0.4167 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5982 0.6019 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 -0.4401 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -0.0131 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7127 0.2378 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -6.3001 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 5.1320 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 0.0230 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 2.4068 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 2.5324 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 3.6233 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 1.1733 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 -0.5739 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -3.0496 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -2.3460 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -4.5789 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6148 1.9527 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 0.1413 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 0.5767 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4171 0.9418 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 -1.1354 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -0.1788 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 0.2645 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -6.3119 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -6.2981 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -7.2290 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 5.8465 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 4.7209 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 5.6485 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -0.1161 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 35 1 0 0 0 0 3 24 1 0 0 0 0 3 36 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 17 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 37 2 0 0 0 0 33 51 1 0 0 0 0 34 37 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > 56588861 > 1 > 1 17 22 7 18 29 28 6 23 27 26 11 14 30 16 9 21 13 5 19 2 25 12 4 24 20 10 15 3 8 > 47 1 -0.57 10 0.09 11 -0.14 12 -0.15 13 0.44 15 -0.15 16 0.54 17 0.09 18 -0.15 19 0.48 2 -0.36 20 -0.15 21 -0.15 22 0.49 23 0.08 24 0.63 25 -0.15 26 -0.04 27 0.09 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.01 33 -0.15 34 -0.15 35 0.28 36 0.28 37 -0.15 4 -0.28 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.57 7 -0.66 8 0.29 > 7.4 > 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 4 26 28 31 32 rings 5 7 10 11 13 16 rings 5 8 9 12 14 15 rings 6 14 15 20 21 23 25 rings 6 27 29 30 33 34 37 rings 6 9 10 11 12 17 18 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7A3D00000001 > 121.7657 > 56.076 > 102385 1 17762056949165677572 10930396 42 18197752532661831952 1100329 8 18267871755886144848 11135926 11 18411700968366342807 11719270 70 18409729543084057363 12202916 173 18186795864023554418 12608794 3 18192967513301299308 12925494 130 17770769419697606976 13140716 1 18197223752792684752 1361 2 18412264995570753947 13617811 41 18263096461555762564 13636023 20 18200030621094239121 13692114 37 18200584929479216751 13911987 19 18263380194635776933 14068700 675 18272930527160766945 14117953 113 18410014321243722172 1454969 45 18412261714257379026 14790565 3 18339379525560325056 14910700 183 18411691102499033664 15131766 46 16590859289842514724 15320294 125 18115009854782087626 15328829 1 17560790049027456741 15439362 3 18194117653835586700 15775530 1 17689433785360439216 15927050 60 17833845145949705532 16728300 4 17606658263960658114 18365409 1 18059004124601229527 18681886 176 18410290358438694032 19315092 285 17773309028746761907 19319366 153 18341609304860296047 20028762 73 18202001044625725926 21033648 29 18131063862301922904 21703447 108 17976817588756019267 22224240 67 18201431480860440736 22311459 1 18410857646720508073 22956985 138 17903638480484723050 23559900 14 18411419548886610289 23569917 315 18341620299903246694 23576562 1 18117284871996556724 24771293 8 18202004326324365496 24771750 20 17898592009849354853 3178227 256 18337687389775143561 3882209 13 17684628949559562707 57527358 35 15696615259795396056 59755656 215 18411702058359289855 6004065 56 18411980282436167129 6371009 1 18411420622243623881 6700243 42 16477425569085453270 9961470 85 17983286312241802904 > 716.26 15.56 5.96 1.29 17.39 6.49 -0.03 -4.39 -1.33 -4.49 -1.18 0.18 -0.43 -0.65 > 1616.805 > 381.4 > 2 5 10 $$$$