69938589 -OEChem-03282416333D 55 58 0 0 0 0 0 0 0999 V2000 4.4596 -3.3148 -0.0146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.0964 0.5579 2.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.5464 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -2.6201 -0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 1.8578 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 0.2806 0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 2.3769 -1.7822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -0.6263 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 1.5978 -1.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 0.6215 0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 0.2374 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5565 -0.2020 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.5069 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 1.0551 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4964 0.6270 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 0.2615 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -0.3502 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -1.3891 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 0.1024 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 0.9087 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 1.1596 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -1.1664 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 0.3912 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 2.5299 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -0.5909 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -2.8647 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -1.7839 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -1.7293 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 0.6351 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -0.5007 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 2.9911 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 0.6539 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -0.7991 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6237 -1.2585 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 -0.1149 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -0.7151 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -1.4917 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5135 0.9735 3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7387 2.1185 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5258 1.6756 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5147 0.2311 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 0.5254 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 1.1868 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 1.7132 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -1.9937 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -1.5333 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 3.5129 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -2.8216 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 -2.1404 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -3.8674 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 -2.6343 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.4409 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 3.8817 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 2.9354 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 3.0967 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 29 2 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 69938589 > 1 > 1 139 131 117 72 142 40 134 33 12 124 78 46 61 137 19 96 59 91 68 81 130 23 89 147 54 108 146 129 110 122 73 121 69 120 100 135 114 41 93 60 57 123 97 74 47 14 88 64 31 25 22 55 16 145 29 30 26 10 77 105 50 36 85 128 21 98 27 79 119 101 99 83 141 42 76 13 84 34 45 7 2 70 48 58 82 90 39 118 113 86 56 75 4 125 107 136 116 38 52 67 143 112 24 104 8 132 103 5 53 32 126 65 3 49 87 37 109 66 35 133 138 28 94 20 111 127 92 62 44 11 6 140 17 80 51 63 95 43 15 102 71 115 9 106 18 144 > 36 1 -0.18 10 -0.62 11 0.27 12 0.27 13 0.27 14 0.28 15 0.28 16 0.28 17 0.08 18 0.08 2 -0.56 20 -0.15 21 0.31 22 -0.15 23 0.41 24 0.47 25 0.41 26 0.28 27 0.18 28 -0.15 29 0.39 3 -0.36 30 -0.15 31 0.28 4 -0.36 44 0.15 45 0.15 46 0.4 47 0.15 5 -0.36 51 0.15 52 0.15 6 -0.81 7 -0.62 8 -0.6 9 -0.62 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 donor 3 7 9 24 cation 3 8 9 23 cation 6 10 25 27 28 29 30 rings 6 17 18 19 20 21 22 rings 6 2 6 11 12 14 15 rings 6 7 9 19 21 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042B2D9D00000001 > 115.6702 > 55.998 > 10692045 39 18341616988334904191 10693767 8 11097854103204526840 11408170 132 10663554660319146435 11646440 116 18113614573676470328 117089 54 17025423392934983930 12035758 1 18187362125444486463 12107183 9 18261114088776703475 13540713 5 18047191031738149223 13673619 4 16370727024174632749 13690498 29 11602815814226668023 13782708 43 16008749121708560801 13911987 19 11672064142975002213 13947930 73 16805896189933347827 14068700 675 14707212098005861079 14767858 380 10159697988985644959 14849402 71 17988074608276850465 15352257 5 14634869743314795601 15475509 35 15864061092285802872 15840311 113 17632021828086127703 16994733 274 16200434642069553971 17980427 23 17916857036278839813 1813 80 16805873014933377428 20775438 99 11242840156451123528 21267235 1 18041275475109017262 21424621 283 16917072140314344455 21521239 73 8070033285282346604 21637258 2 14779262012209551717 21781051 124 16950292767002880002 21792934 111 18187639185785738853 22122407 14 17202759448933688368 23559900 14 18190998177145267444 23576562 1 10879403108298754859 23845131 108 17329982504786561580 249057 25 18271523217259879541 2838139 119 15841257208266810849 3178227 256 17967257485755261223 3383291 50 17458344139456696331 3663271 9 18202559605486917951 394071 54 18410848855043843854 4107672 100 12540683813950436535 439807 62 13767923516490148585 44249763 50 13973669617100555949 504579 68 9511467714796025379 5104073 3 18264489662308746975 54039377 194 17458907038282121642 5470011 282 7997960272427520265 6058803 2 17904203977026021935 8863177 126 16732993062853136531 999808 66 17095239207296191347 > 591.45 22.74 2.85 2.17 28.12 0.54 0.76 -2.41 20.68 -5.05 -0.12 1.46 -1.06 -0.48 > 1260.297 > 330.5 > 2 5 10 $$$$