70694144 -OEChem-04192416523D 58 61 0 0 0 0 0 0 0999 V2000 -3.3332 0.4173 1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -1.4003 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.2216 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 -1.4368 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 4.1731 0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.1628 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -1.2441 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.1805 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -0.9380 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -1.7461 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -2.4674 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.9167 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.8495 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 1.5008 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 1.0244 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 -1.9663 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -4.0864 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8274 2.1928 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9308 1.7163 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -2.3197 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 2.3003 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -4.4400 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -3.5565 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -0.1594 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 0.4648 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 1.7625 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 1.7811 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 2.9748 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3263 2.9944 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 4.1516 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -0.2605 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 0.6750 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -0.4438 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -2.1697 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -0.5685 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 1.1538 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -0.7687 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -1.8055 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -0.8644 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -2.4337 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -1.8485 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.3708 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 1.4405 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 0.5702 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.0232 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -4.7824 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 2.6504 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4433 1.7977 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4240 2.8389 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 -5.4029 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -3.8455 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 -1.7768 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 0.6319 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 -0.2256 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 0.8571 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 3.0251 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 3.0331 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 5.1234 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 70694144 > 1.2 > 1 73 141 49 77 150 88 129 58 106 11 10 146 133 124 81 63 104 148 110 91 82 31 64 46 55 138 87 116 24 74 145 8 131 98 78 123 2 25 79 90 41 103 126 44 80 37 153 140 119 68 27 105 97 6 120 151 45 99 56 33 112 30 107 42 136 101 137 20 76 43 15 109 118 115 84 52 113 54 85 36 29 62 134 125 135 139 72 108 12 51 4 83 22 34 130 67 16 53 9 14 89 95 147 117 50 128 144 100 66 127 154 7 71 92 5 142 18 96 143 121 48 23 65 86 152 111 149 38 3 61 28 17 19 32 69 94 93 75 70 21 47 59 102 13 57 114 132 60 40 122 26 35 39 > 44 1 -0.57 10 0.27 11 0.14 12 0.1 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.2 26 -0.14 27 -0.15 28 0.16 29 -0.15 3 -0.84 30 0.16 4 -0.55 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 8 0.37 9 0.37 > 9.2 > 9 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 acceptor 6 12 14 15 18 19 21 rings 6 13 16 17 20 22 23 rings 6 2 3 6 7 8 9 rings 6 5 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0436B50000000001 > 93.3503 > 45.674 > 10864689 126 18267308638371457668 11181472 205 18187649133663069660 11621639 254 18341604950538125629 12124843 1 17845365562518773469 12422481 6 17169559510981986927 12717326 135 18198883912619539128 12895837 130 18334864960337330059 14294032 229 18334294293050819444 14512766 119 18342185487570363660 14647877 103 18261116283478351948 14904385 31 18261388910559143717 14919807 6 18341630196387598700 15198563 99 18056464275033652591 15328684 2 18188755250132889826 15400415 2 18272378581193210710 15419008 42 17917444116070641094 15419008 91 17631163264651243600 15803439 3 16845567604398111735 16120349 189 18335697218173894711 16126227 98 18411703175625890601 16992828 155 18187639207112863173 19053607 189 18194386802683049569 19304152 47 18187655729915412627 19304671 126 17844539803157359005 20982279 24 14129877200432580784 21033648 29 18260275109627661223 21223535 225 18342451582385329444 21424621 283 18261115183893196162 21795232 40 18334288731068586973 22033318 11 17749105591771322772 23191077 185 18410284788415445059 23516275 100 17898000236466038349 23522609 53 17604723308442889172 23569914 2 16157910862853015949 2748736 6 18336821988288073317 3418910 222 17543358601601109150 3525247 154 18130783430285925433 3711267 37 17677338346286782308 3862424 121 12031204274190707597 3918712 181 18337384921225805397 393628 179 18342726429774620768 393628 194 18410858737790699885 437795 171 17901100820364062613 437795 83 18341886425071789455 44249763 50 18130500933380407362 44426701 194 17901077774254777429 48014 12 18337680801321918833 4938544 92 18411699932466730999 5219985 13 18337394842584175247 5372103 7 17677874757789879317 6327066 14 18409727327482079039 636775 72 18339080522832291224 636775 8 8935008096881310088 6376802 90 18342466984160197830 999808 66 7925912577688037097 > 591.59 25.58 5.93 1.35 32.9 1.04 0.13 -34.16 0.86 -12.37 1.6 0.11 -0.64 1.37 > 1262.969 > 325.2 > 2 5 10 $$$$