59026364 -OEChem-03292409273D 57 61 0 0 0 0 0 0 0999 V2000 4.6040 0.6527 -2.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 2.6882 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 4.0427 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 2.5293 2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -1.0219 -0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.2736 0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -3.1392 1.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -0.1070 -1.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 -1.4754 -1.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.5740 -2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -0.1734 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -1.7399 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -0.2769 -3.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 0.1014 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -2.2537 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -1.5103 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -3.1874 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -2.6714 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -3.4067 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -1.5033 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -3.6932 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -0.1087 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 0.5712 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 0.6123 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -2.1437 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 2.0047 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 1.9636 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 2.6810 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 2.0692 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 3.1457 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 4.7045 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 3.4931 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 0.3394 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -1.3377 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -0.6295 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 0.7722 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 0.1668 -4.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -1.1922 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -0.8114 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 0.8269 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -0.7986 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -2.8549 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -4.1307 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -4.4432 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 0.0972 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -3.2242 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 2.5069 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 1.4588 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.4244 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 3.8145 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 3.7508 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 5.7830 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 4.4254 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 4.4623 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 2.9658 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 4.1636 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 4.0683 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 18 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 16 1 0 0 0 0 15 17 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 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 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 59026364 > 1 > 3 22 11 23 39 15 12 19 7 24 34 31 9 36 25 13 26 37 20 2 1 38 33 8 35 5 6 40 27 30 14 18 4 32 10 28 16 29 21 17 > 37 1 -0.56 10 0.37 11 0.37 12 0.1 13 0.28 14 0.28 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.02 21 0.14 23 0.31 24 -0.15 25 0.16 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.56 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 0.59 7 -0.71 8 -0.31 9 -0.31 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 5 6 7 15 17 21 rings 6 1 5 10 11 13 14 rings 6 12 15 16 17 18 19 rings 6 22 23 24 26 27 28 rings 6 8 9 20 22 23 25 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0384ABBC00000003 > 138.8136 > 55.952 > 10032420 55 18410289173444600948 10673678 19 17256244840049566085 10974685 15 18408038503424014588 11640471 11 17973454208614250495 12788726 201 18340770334770257615 13009979 54 17544463168516988003 13111901 137 17767147649960304100 13402501 40 18054778757234014304 13617811 41 18187078426318892813 13965767 371 14592358886704797651 14114211 68 18117583750396911119 14725015 67 18196912548025776480 15064986 96 16533441872826512459 15420108 30 15819036800167160338 18336668 15 17756131303162756074 19319366 153 18118688708422987451 20531524 4 18266739263273276344 20642791 35 18271800229649615153 20715895 44 15669837461481754501 20764821 26 18190746538082502536 20905425 154 18128226005188627057 23419403 2 17840050737425063371 238918 7 17697864114783639920 4017518 198 15098774993020138551 469060 322 17680750095642264899 474 4 17680150672911533227 508706 21 18339364166709373256 9981440 41 18187085061557893002 > 610.16 8.07 5.99 2.51 3.77 2.94 -0.79 2.45 -5.36 -1.54 3.83 2.79 0.47 1.38 > 1338.567 > 331.3 > 2 5 10 $$$$