57090312 -OEChem-05082415493D 41 42 0 0 0 0 0 0 0999 V2000 -0.6754 0.4981 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 -0.9033 0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 0.0300 1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.2470 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -2.3969 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 2.3612 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 0.1466 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -1.2049 1.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.2172 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -0.9182 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 0.4016 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 0.4042 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -0.8248 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -0.3296 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 1.4462 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.5397 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 -0.1987 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 1.2637 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 0.2884 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 0.6633 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 1.3945 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -2.2171 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 1.1828 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 0.6933 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 -0.2901 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -1.6912 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 2.3712 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 2.4991 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 1.8601 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -0.7719 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 0.7706 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 2.0683 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -1.3293 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 -1.7456 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 0.2432 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 -0.0488 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 1.5314 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -0.0615 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3672 0.6239 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5789 -0.9904 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 -4.1173 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 57090312 > 0.8 > 2 27 174 118 188 105 119 175 98 135 169 73 108 86 131 60 96 189 199 83 142 133 182 56 159 26 57 129 162 102 127 62 154 77 71 114 197 194 184 160 24 193 158 134 87 61 69 38 100 52 155 195 145 168 65 44 103 171 28 23 153 41 161 58 91 107 66 183 157 68 14 59 97 34 36 172 42 198 165 116 76 101 75 141 72 176 113 64 115 82 89 94 180 49 35 106 150 79 55 191 84 173 164 80 47 99 125 93 67 181 104 109 130 110 190 63 112 70 151 136 148 54 147 166 146 170 29 85 37 95 138 39 185 32 137 143 46 90 33 163 152 117 128 144 81 156 21 48 20 111 88 192 51 18 167 31 124 40 50 11 123 92 179 187 30 15 121 78 196 120 74 45 149 186 132 25 178 6 13 53 12 139 19 7 9 126 122 16 10 43 3 1 140 17 22 5 4 8 177 > 35 1 -0.23 10 0.09 11 0.09 12 0.08 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.63 2 -0.36 20 -0.15 21 -0.15 22 0.63 23 0.57 24 0.06 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.65 41 0.5 5 -0.57 6 -0.57 7 -0.55 8 -0.9 9 0.12 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 4 5 22 anion 6 11 14 17 18 20 21 rings 6 9 10 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0367210800000002 > 110.4939 > 55.88 > 10 15 18261667177759468032 10673678 19 11311192414058400858 10835480 77 18338508647757623917 10912923 1 17060331916727678669 11315181 36 16298384678247977741 11719270 70 18410287009160768178 12236239 1 16845855693534519861 12403259 415 18334859381501801829 12596602 18 17346320422750882131 12616971 3 17203325577136488895 12730499 353 18411419510310759158 13073987 5 18341618066724974129 13533116 47 17917712366542281650 13583140 156 18271237313639266133 13631057 29 17629464548438977327 13955234 65 18272645728401004442 14251764 18 15719111374931469760 14341114 176 18342462521387281877 14341114 328 16702305637714336215 146900 427 17775565355587345266 14910302 57 17168983379309983095 15183329 4 13479136770011266106 17349148 13 17275102799967462599 17844677 252 18271810060175979045 19377110 9 17561084683076788219 19489759 90 17240478109467726581 200 152 18131630058997463453 20645477 70 18271525291038499870 21033650 10 16444478853693048220 21065201 7 17603582989877237045 21521721 280 18129941303938080592 21623969 137 18409729564832914518 21781051 124 18261120669336617866 21792964 463 18056509259397887608 22224240 67 18271236223239675864 23081809 10 16702016457497588421 23402539 116 17240755194607975029 23557571 272 17966969426572872717 23559900 14 18186805746648304581 239999 70 18260269620996976030 3178227 256 18413105092033493464 33824 294 18411134710971534030 3545911 37 18413107277496308204 3663271 9 17917438627181447171 4073 2 18260267408888202565 4093350 32 16988573377047082590 42630746 31 18272930519123791342 4340502 62 18412825807031011494 465052 167 17967806151201396128 5104073 3 18338235938487060385 542803 24 16487255478078180349 5758199 1 17988641943586695744 59755656 215 18410853244774350460 9709674 26 18186527626674262247 > 469.31 17.29 2.12 1.31 3.15 1.24 0.18 -1.63 5.34 -3.1 -0.39 1.57 -0.06 2.87 > 1008.817 > 255.4 > 2 5 10 $$$$