123631 -OEChem-04232417203D 55 58 0 0 0 0 0 0 0999 V2000 -5.7668 0.3787 2.1969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.4026 -0.5639 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.9138 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9841 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -0.9472 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 3.1706 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.2093 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -3.9953 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -3.3559 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.4141 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 3.1433 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 4.1940 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 3.3454 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.8996 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 3.9266 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.9878 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.2513 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -1.7975 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.5330 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -2.7828 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.4651 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.1519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.0034 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.2162 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 -1.2502 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.4761 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -1.3245 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -0.2715 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -1.1204 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2195 -0.5937 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 4.3954 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 2.6671 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 2.3423 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 4.0955 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 5.1941 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 4.1848 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 4.1553 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 3.4868 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.9152 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.9357 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 4.7218 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 2.9760 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 1.7953 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 1.9703 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2392 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -3.2099 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -0.7299 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -5.1946 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -0.2245 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 -0.9804 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -2.3207 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -1.3680 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END > 123631 > 1 > 1 105 171 318 150 307 104 277 2 273 180 346 192 231 232 69 84 321 311 149 256 215 214 234 41 148 260 227 92 281 217 78 109 142 337 323 54 289 255 66 288 95 128 157 100 292 333 206 126 349 336 135 59 130 240 245 140 208 151 127 244 76 155 295 230 351 110 117 38 146 264 187 326 185 114 101 269 46 194 3 331 99 62 359 352 267 222 147 210 302 238 348 116 254 23 272 261 58 113 103 6 290 360 51 257 203 253 115 134 167 233 26 280 251 4 344 39 350 285 36 106 132 24 270 27 160 310 183 97 236 263 98 325 80 35 356 102 44 275 345 91 322 341 191 327 329 286 241 235 205 283 31 93 63 220 271 81 71 166 55 154 258 334 64 120 119 219 169 94 14 161 312 111 57 25 121 259 60 268 278 338 175 229 195 320 182 319 300 250 162 279 21 75 123 347 156 248 164 262 328 309 199 237 131 284 33 218 343 7 306 213 12 304 70 83 168 179 242 145 354 9 301 68 118 107 303 335 141 61 209 358 165 18 19 207 314 22 122 85 324 298 88 212 124 296 5 56 153 282 74 200 294 170 20 226 45 204 287 177 315 136 15 357 228 163 308 339 89 305 139 10 266 189 53 249 342 133 317 193 188 172 211 77 291 52 29 197 48 252 186 11 299 276 137 152 176 243 178 82 13 297 143 17 225 125 138 201 216 73 40 108 34 129 202 30 190 79 67 221 181 158 198 340 353 144 72 159 112 246 90 173 223 239 293 47 65 355 274 196 32 330 28 265 86 332 313 87 43 316 184 96 49 8 42 247 174 224 16 37 50 > 36 1 -0.18 10 0.27 11 0.27 12 0.27 14 0.28 15 0.28 16 0.28 17 0.08 19 -0.15 2 -0.19 20 0.08 21 0.31 22 -0.15 23 0.41 24 0.1 25 0.47 26 0.28 27 -0.15 28 -0.15 29 0.18 3 -0.56 30 -0.15 31 0.19 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.36 50 0.15 51 0.15 55 0.15 6 -0.81 7 -0.6 8 -0.62 9 -0.62 > 9.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 7 9 23 cation 3 8 9 25 cation 6 17 18 19 20 21 22 rings 6 24 27 28 29 30 31 rings 6 3 6 11 12 14 15 rings 6 8 9 18 21 23 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001E2EF00000001 > 107.6811 > 55.999 > 10074138 170 16243749605734916810 10439779 11 17838322335664593000 10670039 82 18192451696772769358 10688039 33 18187650154672918988 11513181 2 17988656227893438245 13122387 1 16753810863652328332 13140716 1 18265051504393201938 13402501 40 18335695035808385589 1361 2 18267295620525802975 13690498 29 17694243074537241503 14114211 80 18051152550457819900 14117953 113 18413384324034786838 14289585 56 18341325591851910943 14725015 67 18262503815290997688 14784336 7 17700687639564382401 15003188 8 18051397758968228896 15439362 3 18194396921399151401 15483637 11 18121781617083273973 19930381 70 18411131459443738743 20739085 24 18336560390225050865 20764821 26 18338221700644217236 21344244 246 18123456440244663151 21641784 216 18116736040159514220 21860390 5 18272097135979824806 22113638 7 18266455597520145244 24771293 8 18131626799396952058 25265897 201 17554080957211701982 3380486 145 18050025297810658048 4573279 73 17694776725178577463 469060 322 18265346026952595761 474 4 18342457079848970803 550186 83 17678998608116905104 > 595.03 10.99 6.39 1.35 8.34 4.1 -0.08 -3.52 -3.09 -4 2.39 1.38 0.76 0.16 > 1270.692 > 331.7 > 2 5 10 $$$$