67014980 -OEChem-04252409223D 64 69 0 0 0 0 0 0 0999 V2000 0.4378 -5.9790 -1.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 5.8044 -0.7101 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 1.1798 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 -0.9157 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -0.2602 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 -0.5027 -2.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 0.0306 1.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 2.1885 0.7287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 1.2921 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -1.3980 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -2.8460 2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 -2.1675 3.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 -0.9997 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.5400 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 0.0914 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 0.3950 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.6392 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 -0.1474 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 1.7203 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.1949 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.1673 -2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.1439 -2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -0.8752 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -2.0197 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -0.2557 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.7842 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 0.5898 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.9185 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -2.4585 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 0.3328 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 3.0651 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 3.5237 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -4.2560 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -3.7961 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -4.6947 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 4.0851 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 4.5438 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 4.8245 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.6590 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -3.5754 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 -3.0841 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 -1.9503 4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -2.4421 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 -1.7163 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -0.0263 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -1.1301 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.4504 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -0.1123 -3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -1.9194 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -1.3220 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -0.0724 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 0.3786 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 1.6588 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -2.5927 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.7711 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 0.5568 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 -0.7081 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 2.4973 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 3.3180 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -4.9559 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -4.1380 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 4.3037 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 5.1197 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 0.9934 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 38 1 0 0 0 0 3 30 1 0 0 0 0 3 64 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 14 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 M END > 67014980 > 1 > 2 17 6 22 21 26 20 25 19 18 14 16 13 15 11 10 8 9 5 24 12 7 23 1 4 3 > 50 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.46 14 0.72 15 0.31 19 0.31 2 -0.19 20 0.54 21 -0.15 22 0.16 23 -0.3 25 0.26 28 -0.15 29 -0.15 3 -0.68 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.19 39 0.1 4 -0.87 40 0.1 41 0.1 42 0.1 43 0.1 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 7 0.31 8 -0.57 9 -0.71 > 9.6 > 12 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 8 acceptor 3 8 9 20 cation 4 4 5 6 14 cation 5 7 9 18 20 23 rings 6 24 28 29 33 34 35 rings 6 26 31 32 36 37 38 rings 6 5 6 14 15 21 22 rings 6 8 16 17 18 19 20 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FE914400000002 > 114.6021 > 61.049 > 10190108 129 18125754281332151995 11578080 2 17984989193511997024 12608794 3 18059000817444165584 13636023 20 16619759883874281037 13911987 19 18264464304784902558 13965767 371 17273999985873722123 140371 6 18261387798552841781 14790565 3 18269260301997387688 15219462 58 18195254317314764159 15775530 1 17980761532537190179 15815584 197 18411986858274223439 19319366 153 16676976991467929503 20739085 24 18267319792512171737 21796203 349 17972622119056948787 2747138 104 18334856164898838968 283562 15 18127100083569941356 3380486 145 17758646203671784608 563151 248 17131843100367829758 57527358 35 16298098804897501030 > 731.72 11.86 7.27 2.56 13.62 2.17 0.27 -1.82 10.2 -6.14 -3.21 -2.78 -1.77 3.8 > 1621.758 > 395.1 > 2 5 10 $$$$