6604416 -OEChem-05042409423D 74 76 0 1 0 0 0 0 0999 V2000 1.5071 -0.6738 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -0.6081 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 1.6736 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -0.4345 2.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 1.2083 -2.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 2.4365 1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 1.5029 0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -3.4068 -0.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -2.8766 1.5416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -0.1540 0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 -0.6975 -1.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 4.2565 1.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.1615 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1400 -2.6670 0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6630 -0.3515 1.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1035 -0.8707 1.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1241 -2.3773 1.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3031 -3.1876 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 0.4204 -0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1640 0.9166 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1121 0.4135 -1.3649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6872 2.1945 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2474 2.0235 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 0.2686 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3051 -4.6968 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 3.4480 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 0.5350 -1.2781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5557 1.2487 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -5.4758 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -1.1213 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 2.4030 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 2.3151 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 3.4959 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -1.0349 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.8076 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 0.7016 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.3593 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -2.5272 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -4.2410 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -3.1418 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 0.3334 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 1.1819 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.6053 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -2.8714 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 2.9573 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 1.2764 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 -2.3727 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 -3.8568 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -0.2058 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 0.1153 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -4.5675 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -5.3114 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 3.5774 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 3.4196 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 4.3507 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 0.2536 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 1.1999 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 1.1288 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 3.2075 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 0.5489 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 1.6968 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -5.6604 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -4.9340 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -6.4450 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -1.6592 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -1.8759 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -0.6571 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 3.0413 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7036 -1.1387 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -0.4807 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 4.1816 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 3.0508 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 4.9432 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 4.7939 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 6604416 > 1 > 1 77 68 64 25 40 87 36 70 53 83 51 47 69 20 50 61 34 17 8 33 55 78 67 29 79 74 6 18 76 41 62 46 28 71 63 45 31 80 93 26 81 13 91 48 38 92 54 21 35 58 73 88 39 10 15 52 57 56 89 14 42 85 65 44 86 59 11 72 82 16 7 90 12 66 27 43 30 32 4 23 24 5 19 37 84 3 22 60 2 9 49 75 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0064C68000000001 > 66.2409 > 116.821 > 10439779 11 18265888069575010082 1100329 8 17474398975979272889 11513181 2 17912636909020243190 12160290 23 17971490738244048978 12403260 363 18412257320569547920 12422481 6 17897753035369163715 12788726 201 17683237328504527978 13583140 156 18198058273786506288 14251764 38 18413108377093196024 14466204 15 18267018367670600136 14713325 29 18262253178274814075 14955137 171 17257390543943894139 15775530 1 18045532774914889411 17349148 13 18341891849283518744 17818456 19 18334009497794954112 17980427 23 17908117907434076675 20764821 26 18338240491168217933 21033648 144 18187357753035773996 21033648 29 18198619024485012320 22907989 373 18118707601535983213 23559900 14 18409731798727890824 3298306 158 18410014312591139854 4409770 3 18120082038230635201 469060 322 17270877586892464965 9981440 41 18410282640608978763 > 613.13 9.54 6.1 1.82 2.23 5.41 0.38 -5.27 2.06 1.92 -0.09 -0.95 -0.27 1.22 > 1251.863 > 350.2 > 2 5 10 $$$$