60598892 -OEChem-05042404233D 57 59 0 0 0 0 0 0 0999 V2000 5.5431 1.0630 -0.4495 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 -3.2874 -2.2129 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 -2.3650 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 -0.0687 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -1.2663 2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 1.7270 -1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 0.4835 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 4.0135 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 1.6012 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 2.9092 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 0.1870 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.7382 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.3100 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.7113 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -1.4302 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -0.3116 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 0.0390 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 4.0432 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 5.2886 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -1.6385 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -0.9220 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -0.2407 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -2.0968 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 0.6220 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 0.4199 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0391 -1.8873 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1521 -1.2298 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -1.1019 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -2.9580 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 -2.4604 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 2.6270 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.6703 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 1.3748 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 2.8518 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 3.0703 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -0.2834 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 1.1257 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 1.0787 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 4.1603 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 4.8768 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 3.1381 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 6.1159 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 5.4913 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 5.2979 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -2.5187 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -1.9493 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.5100 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 1.1084 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 -1.1899 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7147 -2.7458 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8576 -1.9143 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -0.9099 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 -0.7147 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 -4.0163 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 3.4530 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 2.1598 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 3.0661 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 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 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60598892 > 1 > 1 121 104 113 17 91 112 87 106 86 14 73 85 162 47 75 99 139 127 105 157 124 76 89 145 58 118 21 108 90 35 49 92 94 43 163 18 39 41 56 147 140 160 53 55 126 66 88 133 150 72 6 158 36 155 123 74 71 120 98 142 62 48 156 37 42 138 22 9 122 19 27 65 80 24 69 96 68 63 81 51 153 40 60 30 159 13 33 93 152 32 45 141 115 135 146 130 84 26 143 128 3 101 129 79 7 114 70 82 154 52 110 2 125 61 44 119 77 34 100 131 102 31 29 50 78 12 16 134 8 117 116 151 83 54 132 137 57 46 149 148 111 67 5 23 64 107 144 97 15 11 95 59 38 136 4 161 10 109 28 103 25 20 > 38 1 -0.19 10 0.27 11 0.44 12 -0.14 13 0.62 14 0.03 15 0.08 16 0.08 17 -0.14 18 0.27 19 0.27 2 -0.19 20 -0.15 21 -0.18 22 0.19 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 38 0.15 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 53 0.15 54 0.15 6 -0.36 7 -0.66 8 -0.81 9 0.3 > 9.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 6 12 22 23 28 29 30 rings 6 14 15 16 20 24 25 rings 6 3 4 15 16 26 27 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039CAA6C00000001 > 96.0664 > 40.645 > 10366900 7 17458340849590576305 10670039 82 17531245011151360527 11386260 185 18337657720610938021 11513181 2 18121213444512184311 12166972 35 18130788975319786113 12422481 6 11887667386117715372 12788726 201 18117840989384496720 131258 43 18130804351946764380 13533116 47 17561081432024389850 13782708 43 18272364291899989103 15183329 4 18187646868928349538 16067689 302 17974566112183063179 16988056 13 18335700610950788084 17909252 39 18411418444890559288 19311894 1 18195529181852067697 20105231 36 18186812379044031587 20511986 3 10737282472548514049 21365058 113 18410864252090124236 22061861 79 18202280286188280902 221357 26 18334009510305452353 23536364 44 18264205820594312988 23559900 14 18409443726470176755 24771750 20 17829058950359452980 340366 18 18200590414341994198 34797466 226 18335704965846626866 4144715 1 18261958569883886401 4258327 124 13768224808493883827 437795 70 18187647981519758993 437815 12 18411139121359485301 46194498 28 18336543923320138884 5776283 40 18117287050235603724 6608658 132 16950844700538500887 6823239 73 18334282189120887657 > 589.98 17.85 4.87 1.59 13.03 7.22 0.12 -15.73 7.29 -5.19 0.82 -1.02 -0.41 3.64 > 1250.839 > 331.9 > 2 5 10 $$$$