69735845 -OEChem-04192417103D 48 50 0 0 0 0 0 0 0999 V2000 1.6930 -0.7666 1.4180 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -4.3835 0.1930 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 2.4047 -1.7345 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.8626 -2.1941 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 0.6598 -0.4508 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 -0.4627 0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 2.9985 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.7687 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -0.4539 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -2.1731 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.6306 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 0.1932 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.8103 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -3.5120 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 2.3026 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -3.2045 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 2.3471 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.7436 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -2.6651 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 3.6911 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -2.7338 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -1.3614 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 1.5690 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -2.8225 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 3.7357 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -1.9009 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 4.4077 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -1.1744 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 0.7407 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.8565 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 -4.1370 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -3.4705 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 1.8400 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -2.9601 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 4.2376 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -3.4693 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 -2.1897 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -3.2669 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -3.2373 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 4.2937 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -1.6203 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 5.4889 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -1.4190 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -0.0860 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -1.5705 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.5860 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 1.0329 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 3.7445 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 48 1 0 0 0 0 8 30 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 34 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 69735845 > 1 > 1 124 97 135 30 14 70 123 23 92 26 113 139 88 83 39 53 89 33 134 21 62 19 127 11 100 72 52 81 35 79 7 32 34 71 37 129 44 95 63 138 42 78 114 65 119 121 115 99 125 31 46 66 27 136 12 10 93 96 137 49 24 102 116 73 36 80 15 58 54 75 133 28 107 25 132 108 104 56 101 117 3 8 13 69 47 140 16 112 51 68 105 57 76 130 109 2 41 17 29 9 22 90 6 103 40 86 82 74 120 18 55 122 48 50 126 94 87 5 118 61 38 60 84 110 43 85 59 106 98 77 91 67 64 128 20 45 111 131 4 > 38 1 -0.08 10 -0.14 11 0.05 12 0.33 13 0.05 14 0.41 15 -0.14 16 0.1 17 -0.15 18 -0.14 19 -0.15 2 -0.33 20 -0.15 21 0.18 22 0.08 23 1.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.34 3 -0.34 30 0.66 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 8 > 8 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 30 anion 5 1 9 10 12 13 rings 6 11 15 17 20 25 27 rings 6 16 18 19 22 24 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042815A500000001 > 67.7372 > 40.66 > 10006869 2 17473540253298314511 11370993 70 17978223086664251000 12104220 1 17187277414698489440 12156800 1 16103121106405712006 12553582 1 18121207693540743206 12633257 1 18263059111871413680 12655364 131 17838855453002101424 12788726 201 17905621995097295422 13140716 1 18335413565184677706 14178342 30 17975134554127752365 14790565 3 18335150816729711684 14955137 171 18122935065084069587 17818456 19 17184183389193555944 20567600 299 18267586801901548265 20764821 26 18048283731822079954 463206 1 16897342232365628765 550186 7 17262736867589560524 581034 39 18045228382108517764 6287921 2 18047769374807061066 9862522 239 17184458262689169574 > 580.67 7.22 6.44 1.66 2 0.52 -0.48 -6.27 1.02 -1.1 0.91 0.4 0.19 0.48 > 1227.567 > 331.3 > 2 5 10 $$$$