720 -OEChem-10081923413D 43 43 0 1 0 0 0 0 0999 V2000 -2.0401 -0.6811 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -0.0244 -1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 1.3455 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 2.4325 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -3.1986 0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 0.4117 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 -1.5813 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1517 0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -0.5283 -1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.6341 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2161 -1.4979 -0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4540 0.4539 0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9003 0.3147 0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1389 1.2044 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 0.3462 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -2.4496 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 1.2315 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.4007 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 1.2374 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 0.4233 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8827 -0.3581 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 -1.2473 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -2.1071 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 0.0206 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.1523 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.8499 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -0.1775 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -0.4094 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.9311 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -3.1452 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 1.9930 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.7614 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -0.3483 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -0.1481 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 1.9611 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 1.8257 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -0.7377 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 1.6676 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 1.1027 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -2.5703 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -1.0033 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.2560 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -0.1275 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 20 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 12 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 M END > 720 > 1.2 > 1 124 222 186 200 69 206 148 36 9 163 57 98 42 120 154 3 190 133 111 155 74 183 76 40 75 86 49 11 31 50 181 167 169 41 10 223 189 20 198 70 89 23 185 121 65 51 233 165 119 59 168 6 55 43 53 67 7 39 170 143 37 164 109 232 97 197 52 213 24 80 115 96 29 4 16 158 166 71 122 191 84 85 88 135 149 34 48 208 224 117 147 172 228 33 101 27 32 194 30 140 72 162 230 142 56 17 192 231 47 61 207 129 215 103 62 202 218 211 35 63 100 145 106 83 8 179 127 90 105 214 171 45 217 195 199 159 201 136 156 178 93 229 114 102 131 212 196 68 58 19 21 157 2 46 13 221 182 113 176 130 152 94 216 54 14 177 144 95 73 77 150 82 210 146 60 87 174 209 184 219 26 123 161 226 160 227 138 187 126 188 12 137 99 5 141 134 44 107 175 225 28 193 64 108 153 125 25 78 173 128 220 180 110 15 18 104 92 234 22 112 205 79 151 132 38 118 203 66 116 91 204 81 139 > 25 1 -0.56 10 0.28 11 0.28 12 0.34 13 0.61 14 0.45 15 0.27 16 0.28 2 -0.68 20 0.33 21 0.66 26 0.36 3 -0.68 37 0.4 38 0.4 4 -0.57 40 0.4 41 0.36 42 0.36 43 0.5 5 -0.68 6 -0.65 7 -0.57 8 -0.9 9 -0.99 > 9 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 6 7 21 anion 6 1 10 11 12 13 14 rings > 21 > 0 > 5 > 0 > 0 > 0 > 1 > 7 > 000002D000000001 > 26.5791 > 81.283 > 10803635 8 18040989648723559831 11315181 36 17418098727934616048 11405975 8 18339082695737479600 11796584 16 18412550929234915246 12236239 1 18113903766366910176 12555020 224 18335693966704361967 12616971 3 17095237043154770674 13167823 11 18334296491878408538 14251752 14 17530955861168403181 15183329 4 18260828202741492286 15250474 111 18334573568872431322 15788980 27 16805321102534164158 15880784 105 16200435775550627382 17844677 252 18338805610449557824 17857418 61 18408317787924244618 18927931 339 18343311391745741389 19489759 90 18130787849737771185 220451 1 18041005059472380108 22061861 79 15140956236892333984 23402539 116 18342737416706716869 23559900 14 18341325712084783176 3004659 81 18410582790742042484 4073 2 18189903187717237976 4214541 1 18412830183091230028 5104073 3 18271812383874657976 531348 171 17385991832993706197 542803 24 12685090389085577116 559249 180 18411417293574806455 59755656 520 16588029009062377481 67856867 119 18266741462418513436 960060 61 17385730210178783708 9981440 41 18343870996047083935 > 381.12 16.38 2.21 1.15 21.25 1.32 0.25 1.01 -0.11 -2.48 -0.56 0.73 0.11 -0.46 > 756.37 > 223 > 2 5 10 $$$$