68784912 -OEChem-05042420523D 70 74 0 0 0 0 0 0 0999 V2000 1.6277 1.1228 0.5638 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -1.7316 -1.7625 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 2.6437 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 0.8969 -2.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0259 -2.2681 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4954 1.7282 -0.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 0.3802 -0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0221 -3.3748 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -2.6302 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9436 -4.6011 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2923 -4.1109 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -0.9877 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 0.1597 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 1.5286 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 2.2798 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 2.4389 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 0.6105 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -0.7298 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 2.5029 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 1.1826 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 2.2686 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0325 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -2.0527 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 2.7395 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 2.8970 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 1.5946 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 3.4334 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 0.3925 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 1.7449 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 3.5836 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 1.2622 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 0.6294 2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -2.4882 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -2.8464 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 1.0729 3.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -3.7174 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -4.0757 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -4.5112 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -3.3385 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9229 -3.3883 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 -2.0651 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -2.4942 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9453 -4.9911 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -5.4037 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -4.6561 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9794 -4.2588 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 -0.9073 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 -0.9013 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2708 0.0799 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 0.0967 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.3157 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 1.6440 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4998 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -0.5396 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -0.7796 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 3.1962 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 2.9652 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 3.6054 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 0.7870 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 4.1039 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 0.0845 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.0753 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 4.3642 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 1.5744 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 0.4739 3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -2.5223 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 1.2555 4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -4.0558 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -4.6938 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -5.4682 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 53 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 28 2 0 0 0 0 18 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 21 25 2 3 0 0 0 22 31 2 0 0 0 0 23 33 1 0 0 0 0 23 34 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 68784912 > 1.2 > 1 46 31 102 62 17 32 90 122 116 130 7 76 128 15 101 58 30 69 124 86 98 100 107 108 84 89 63 77 95 92 39 82 64 104 10 110 49 4 85 103 72 48 131 125 94 54 105 127 19 25 22 36 45 9 57 23 16 119 96 44 13 120 52 35 129 97 70 121 74 68 73 59 123 65 38 113 6 40 55 112 133 93 14 75 109 37 81 21 29 50 91 114 28 43 33 80 11 3 117 24 132 2 111 88 20 42 118 79 41 83 66 34 27 99 26 18 60 78 106 61 126 53 51 56 71 67 115 8 5 87 47 12 > 49 1 -0.2 12 0.27 14 0.3 15 0.54 16 0.09 17 0.12 18 0.44 19 0.2 2 -0.19 20 0.57 21 -0.04 22 0.1 23 -0.14 24 0.03 25 -0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.81 53 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 8 0.27 9 0.27 > 10.6 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 8 9 10 11 rings 6 16 24 26 27 29 30 rings 6 17 22 28 31 32 35 rings 6 23 33 34 36 37 38 rings 7 1 7 17 19 20 21 22 rings > 38 > 0 > 0 > 0 > 1 > 0 > 1 > 9 > 0419931000000001 > 110.4931 > 45.682 > 10169797 241 17989769994987278358 11028528 32 17968369048703497187 11399510 152 17774707727959869049 11443803 9 18042134301539818452 117089 54 18410019835945521271 11963148 33 18408040710446094743 1361 4 18409453569965338221 13782708 43 17988639640904229605 14211702 104 18410295835233769229 15467298 65 18336273413854247815 15475509 35 18128248987880666928 15773879 53 17974845383246115155 15781502 237 18412547578627518543 15968369 153 18130786789382132831 20775438 99 17967825959305598872 21458453 9 18131630076225071791 3146122 67 18187657937702702091 373842 8 18410295826528381447 404807 78 18411425025107101366 44880168 125 18189340061269574985 50009960 94 18335125475800361367 5104073 3 17631447878321087025 5223283 242 11315131787172676976 7970288 3 18337394851042143661 > 751.92 21.93 6.62 2.25 37.48 7.27 1.19 20.25 4.34 5.36 -0.12 -4.27 -0.98 1.62 > 1609.862 > 418.5 > 2 5 10 $$$$