24822683 -OEChem-03292405273D 58 61 0 1 0 0 0 0 0999 V2000 -1.1382 3.8881 1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -2.6194 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -2.2050 -0.7223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -0.7382 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 3.0547 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 1.1297 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 1.3527 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -2.6410 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -1.8864 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -3.0544 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -2.3232 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -2.7105 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 -2.5736 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -1.6844 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -3.8270 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -1.7748 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -3.9175 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -2.8914 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 3.2376 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0121 2.3012 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 0.6489 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.4899 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 2.4613 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 2.3254 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 1.9648 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 3.2933 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 1.6358 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 1.2752 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 2.6776 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 1.1108 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 -1.6431 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -3.3415 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -0.8079 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -2.0768 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -4.1110 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 -2.9631 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -1.6860 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -3.3560 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -2.4504 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 -3.6099 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 -1.9155 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.8354 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -4.6435 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -4.7882 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -2.9741 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -1.0163 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 4.0274 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 1.7636 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 1.5590 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 4.0562 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 2.7275 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 2.0646 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 4.3611 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 4.5056 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 1.5052 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 0.8618 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5864 3.2497 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 0.5711 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 54 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 21 2 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 24822683 > 1 > 1 228 249 178 156 103 51 154 120 183 37 194 6 34 87 71 4 45 181 86 215 227 262 88 155 16 112 2 157 106 69 142 141 39 231 99 209 75 119 43 76 239 171 108 264 54 91 48 13 162 204 234 241 235 59 101 245 163 77 47 15 180 145 195 152 130 111 114 146 18 70 207 179 73 66 153 184 255 44 62 128 24 254 177 126 117 158 252 206 90 243 214 96 36 144 110 143 63 192 211 226 198 261 173 165 167 14 25 10 251 134 247 89 72 113 21 223 220 121 68 212 65 33 216 123 256 176 133 140 187 27 224 238 193 203 189 23 118 125 182 149 41 80 213 232 230 122 17 92 186 170 46 61 233 64 30 242 240 169 109 197 28 78 139 200 83 138 5 248 3 79 22 185 150 263 159 135 29 85 38 161 258 31 132 49 84 104 102 237 137 174 56 127 131 98 60 129 115 8 208 205 217 9 94 166 11 236 229 40 225 164 100 81 12 32 222 221 105 58 148 175 168 124 250 151 147 259 191 257 19 82 202 42 55 67 97 107 190 199 116 57 201 253 188 246 260 20 210 74 160 218 95 26 136 53 50 7 196 244 35 172 52 219 93 > 44 1 -0.68 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.42 2 -0.84 20 0.37 21 0.72 22 -0.14 23 0.41 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 -0.15 4 -0.6 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 > 8.2 > 11 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 4 donor 1 5 donor 4 4 6 7 21 cation 6 12 14 15 16 17 18 rings 6 2 3 8 9 10 11 rings 6 22 24 25 27 28 30 rings 6 6 7 21 23 26 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017AC39B00000001 > 109.2098 > 55.825 > 10653451 467 15093649078360611846 10721379 63 16329845184620990775 1100329 8 18337105640839615838 11513181 2 17554890975222154975 12553582 1 16969718689334102004 12788726 201 18123754411942830904 12978246 48 18124312701429202065 13122387 1 18123754149522207161 13140716 1 18411415155029610176 13583140 156 17824834343074855443 14117953 113 17331111703053460773 14251757 5 17398401204925262780 14725015 67 17835504299935950123 14931854 50 18267017439319361397 15264996 142 18050304569363871994 15322534 239 18266180723718309951 15351339 4 18265604558319421490 161222 619 17692002296416077289 17138139 8 17986935526703835461 17627616 140 18408039606565016171 20764821 26 18410294739320919609 21796203 349 17689753794804498224 22113638 7 18049717421616613474 24941158 1 15358239547209651688 3027735 51 18195528327426921033 3052486 1 18340753953680614296 338550 245 18335145331776919436 437795 70 18056789596929879454 4403749 210 16388429952231737810 45266715 3 17263533992281497941 463206 1 18413109441923000833 469060 322 17895757434444092629 50150288 127 17845393157561720273 6287921 2 17268357124395668143 > 581.63 9.83 6.76 1.34 0.36 0.94 0.01 -3.1 -1.16 -1.72 1 1.03 0.22 -3.13 > 1241.296 > 320.2 > 2 5 10 $$$$