68706037 -OEChem-04252403033D 60 63 0 0 0 0 0 0 0999 V2000 -4.7783 1.4084 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 -1.2064 -2.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -1.0051 2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 -0.3784 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 0.2928 1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -1.4347 -0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -0.3724 0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -0.5256 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 0.6749 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -0.8043 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 0.5005 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 1.8516 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -0.8258 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.7705 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 -1.5782 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.7070 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -3.4954 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -2.8681 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 2.4104 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 2.4351 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -0.9118 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.3923 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -0.8019 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -0.4872 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -0.2823 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 3.5529 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 3.5778 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 2.5983 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 4.1366 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -0.0520 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -0.0143 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -1.3223 3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6474 -0.3912 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6809 -0.8121 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -3.1918 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -1.1239 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 -4.5360 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -3.4750 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.9782 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 2.0112 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.1692 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.2224 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -0.0331 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 3.9891 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 4.0314 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 3.0406 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 2.3652 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 3.3221 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 5.0261 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -0.5273 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -0.8191 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 0.9320 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -1.4458 4.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -2.2769 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.5027 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8831 0.6115 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 -1.0995 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6815 -0.8328 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6835 -0.1232 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4484 -1.8060 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 31 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 68706037 > 1 > 2 56 38 21 53 59 39 37 46 64 11 45 23 17 63 36 58 5 48 22 16 31 55 42 41 50 13 54 61 19 52 8 35 9 51 10 27 33 4 66 24 18 15 47 34 20 62 1 40 12 30 65 60 43 32 7 26 25 57 28 14 6 3 44 29 49 > 46 1 -0.34 10 -0.2 11 0.06 12 0.05 13 0.57 14 -0.18 15 -0.11 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 0.43 31 0.66 32 0.28 33 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.4 6 0.33 7 -0.87 8 -0.24 9 -0.05 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 5 6 8 9 10 11 rings 6 12 19 20 26 27 29 rings 6 16 21 22 23 24 25 rings 6 6 10 14 15 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04185EF500000002 > 117.8114 > 55.923 > 10165383 225 17346599621468668425 10290309 65 18120653531216763343 10369192 42 17060621135799767684 11007060 377 16660365909587684996 11421498 54 18187076248010246762 12082328 90 18412825777546684366 12104220 1 17749393659374600576 12156800 1 15981495539960507217 12166972 35 17604147137989442812 12422481 6 18059568148333144192 12741549 16 17561088042110719723 133893 2 17690246711242775701 13726171 33 18055639408704221496 14068700 675 18114464539167623324 14400156 162 18342186514105419074 14705955 166 17346053194913890443 14787075 74 18041846232453048365 14856354 85 18408886273927850918 14955137 171 18128817636928701153 15183329 4 17560793292080984902 15324884 4 17487087534202371055 15419008 47 18060698399632623968 15876981 60 18335704961657057933 17686467 74 18337388361947751160 20600515 1 18341910558540959509 21033648 29 17275382093480919819 21927370 108 18261403281461134987 24771293 8 18058456405388024281 25019877 29 16916791832872303278 3504750 166 18263910078248331178 392239 28 18187369821983864832 4015057 19 14056728958539749166 469060 322 18335712619388859968 57527452 28 17023187167005126331 6057620 51 18186804712658736938 9896288 288 18339646628942785128 > 660.4 17.81 3.94 1.86 50.88 3.46 0.36 -9.54 1.95 -7.3 -0.28 0.21 -0.33 -0.53 > 1439.302 > 359.1 > 2 5 10 $$$$