69119860 -OEChem-04262408043D 57 61 0 0 0 0 0 0 0999 V2000 -4.8843 1.4368 0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 2.9393 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.3323 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 0.9246 -0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 -2.3461 0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.4470 1.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6142 -0.1154 -0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 -1.0539 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -0.5603 -1.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1025 -0.8681 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 -1.8815 -1.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -0.7368 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.2987 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 0.4208 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 1.4343 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -1.0366 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 0.5551 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.3659 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -1.1370 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 1.1909 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -0.4496 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.0031 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -0.5006 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 1.6133 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 0.8604 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0926 0.8218 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 -0.8186 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -2.9804 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -0.1831 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 2.0271 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 1.3562 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9878 -0.5611 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 3.6357 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8068 -2.1440 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.6092 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -1.0267 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 0.7084 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.4618 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 0.1525 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 1.2350 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.2360 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 1.8773 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 2.0081 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -0.9974 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 1.5510 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.0737 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 1.3329 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 -1.6077 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -4.0361 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 3.0892 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 1.9562 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4653 1.4076 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2396 1.7823 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 4.6770 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 3.2490 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 3.6472 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 -3.1368 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 5 28 1 0 0 0 0 6 19 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 34 2 0 0 0 0 9 11 2 0 0 0 0 10 32 3 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 69119860 > 1 > 32 84 90 72 80 97 21 81 11 44 95 24 40 36 42 50 22 100 78 93 68 64 30 86 94 20 82 17 23 92 79 43 102 4 98 25 53 1 52 34 88 76 63 55 99 46 75 10 85 71 5 96 48 87 39 29 49 56 18 54 19 51 26 59 69 41 9 66 45 61 57 65 91 12 74 101 37 35 3 15 67 73 58 27 8 47 14 7 70 2 77 38 89 62 83 60 31 13 28 16 33 6 > 41 1 -0.36 10 -0.56 11 -0.23 12 0.37 13 0.37 14 0.37 15 0.37 16 0.41 17 0.1 19 0.31 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.47 29 0.07 3 -0.84 30 0.28 31 0.26 32 0.48 33 0.28 34 0.37 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 57 0.15 6 -0.62 7 0.58 8 -0.71 9 -0.42 > 8.2 > 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 4 cation 3 3 5 16 cation 3 5 6 28 cation 3 8 11 34 cation 5 7 8 9 11 34 rings 6 17 20 21 26 27 29 rings 6 18 19 22 23 24 25 rings 6 3 4 12 13 14 15 rings 6 5 6 16 18 19 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041EAF7400000020 > 133.7416 > 61.079 > 10554248 39 17967259693590348934 10577160 183 17967805042583356410 10670039 82 18334011674926940489 10674148 151 17131837560946578115 11828532 37 18263934404282862152 12645989 146 18343304799102999124 12838863 1 18408882966475290215 13782708 43 17846785121554144894 13811026 1 18342740732732159978 13914758 101 18335417976174093246 13947934 56 17968944218676800106 14068700 675 18409730677209196741 14117953 113 18040156184555833701 14279260 333 18410008832418663527 14294032 229 18261671450956996133 15021287 119 13470685971332979539 15131766 46 15215867205386176886 15183329 4 18334576833120948842 15301273 46 12035443926734257976 15461852 350 18272937137362433156 20105231 36 18269837675084647999 21033648 29 18059567019494860184 21792961 116 18040718108724324923 22122407 14 14851900152592339973 23569917 315 18187654629850533395 2838139 119 16950281815278990997 3383291 50 18335986466756893131 4353968 344 18341047415884394876 484989 97 18189340241963793035 59755656 215 18335143059928753274 6371009 1 18260553307412722772 6691757 9 18261685830222186370 9663363 56 11600002133626206665 > 643.14 24.58 2.75 1.34 31.52 0.57 -0.29 -3.63 -6.71 -4.35 0.4 -0.72 -0.47 -0.17 > 1401.876 > 345.2 > 2 5 10 $$$$