67565050 -OEChem-05102423523D 80 84 0 1 0 0 0 0 0999 V2000 -7.9029 -1.3238 -2.4276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1689 -3.4799 -0.0283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.2467 2.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -0.1432 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 2.3979 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.1127 -0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 1.3425 -0.1368 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4277 2.3328 -0.5529 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2303 1.0875 3.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -0.7448 0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7905 -0.7644 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 0.0488 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 0.6438 1.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2680 1.4288 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -2.9833 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -2.6225 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.1647 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -4.4075 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -4.0349 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 2.6976 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -4.9856 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.4751 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 3.2155 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 0.5138 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 2.3532 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -0.1918 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 1.8553 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 1.1713 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 3.5725 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 1.1744 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2511 3.5286 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 0.4441 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 2.4914 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 0.0125 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 1.7857 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -0.1302 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.9165 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9764 -1.2016 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -1.9881 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 -2.1306 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 -1.1686 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 -1.3895 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -0.4029 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 0.1510 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 1.2305 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 2.0667 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.8944 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -2.6353 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -3.0896 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.6292 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.0641 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -5.0487 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 -4.4055 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.0095 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -4.4114 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 2.7497 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 3.3966 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.9616 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -5.1478 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 3.2679 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.2535 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.3388 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 2.7233 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 1.0458 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 1.5991 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -1.2407 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 2.4150 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 0.2381 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 1.2150 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 3.6974 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 4.4511 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 1.1099 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 4.4263 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 3.4942 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -0.1062 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 3.5359 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 2.2807 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 0.5997 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -0.8191 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 -2.7028 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 40 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 22 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 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 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 22 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 35 2 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 76 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 80 1 0 0 0 0 M END > 67565050 > 1.6 > 5 218 26 223 189 263 217 253 247 182 187 238 160 101 67 125 172 261 229 192 181 268 156 314 201 291 123 64 174 127 155 248 58 206 210 122 197 137 307 276 290 179 79 163 208 202 96 304 303 111 293 22 186 152 194 279 73 161 150 235 310 83 77 250 53 85 142 104 284 158 55 91 75 90 190 270 74 164 178 256 70 157 315 118 133 61 214 292 207 37 107 148 151 318 112 175 28 114 255 46 82 219 165 48 230 278 13 29 141 316 108 227 173 120 166 159 54 319 260 288 242 281 40 50 243 244 185 167 204 25 296 275 289 87 280 35 240 199 146 138 38 78 193 297 301 121 162 34 129 298 200 224 89 183 222 196 65 232 144 66 299 18 47 41 305 252 10 249 231 273 213 57 309 43 257 212 31 6 113 24 170 228 225 154 313 171 119 131 33 76 56 68 116 266 97 306 198 93 269 168 102 262 295 45 128 110 241 234 274 106 51 62 44 287 211 251 283 7 169 72 322 147 282 3 105 135 8 140 205 302 265 272 267 184 130 100 195 143 311 216 19 277 59 180 136 209 221 80 99 42 286 177 294 271 124 27 11 300 30 215 49 88 259 52 245 317 109 95 312 246 149 2 226 16 69 23 84 1 32 60 63 94 132 308 134 21 153 239 236 285 126 139 258 92 103 39 115 254 220 145 14 12 17 203 321 264 188 117 176 71 20 86 191 320 4 9 81 237 15 233 98 36 > 44 1 -0.18 10 0.33 13 0.33 14 0.27 15 0.27 16 0.27 17 0.42 2 -0.18 20 0.27 22 0.57 24 0.09 25 0.27 26 -0.15 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.42 31 0.28 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.57 40 0.18 5 -0.56 6 -0.81 64 0.37 65 0.37 66 0.15 67 0.15 7 -0.81 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 -0.8 > 12.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 9 donor 6 24 26 27 32 33 35 rings 6 34 36 37 38 39 40 rings 6 5 8 28 29 30 31 rings 6 6 15 16 18 19 21 rings 6 7 10 11 12 13 14 rings > 40 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 0406F5FA00000005 > 105.0349 > 60.898 > 10169797 241 18264505987638454970 10462674 296 17621598741270924927 11377469 6 16559037086012787585 11456790 92 10807944760212792006 117089 54 18339645525817510239 11963148 33 18335696118414937898 12539747 164 16833200032043996382 12633046 712 17986375699413424257 1361 4 18411702050260556787 13636023 20 18335698282803460890 13782708 43 18060131034241350719 14068700 686 18409167679799183135 14118638 360 18412545392747718723 1454969 45 18336264625812940812 15001296 14 18190458251514780323 15911013 46 18410011044706453521 18365409 1 18125725836376070454 20775438 99 18040722424570280466 25222932 49 18272088288294174678 404807 78 18265057010246019418 437795 51 17845649373878565648 4461854 278 18199482119548744375 50009960 94 17897989253880876786 5912855 24 18199475354758780385 6371009 1 11169905065834380783 > 789.39 22.21 5.41 1.84 22.12 4.26 0.31 7.94 -5.75 -0.93 -1.14 0.51 0.22 -0.27 > 1664.224 > 442.6 > 2 5 10 $$$$