24421293 -OEChem-05012417223D 50 52 0 0 0 0 0 0 0999 V2000 2.0853 3.4283 -1.0999 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -1.3555 0.0669 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -2.7633 -0.3083 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -2.3753 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -0.9601 1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -2.9693 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -3.4063 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 2.4898 0.4604 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5621 2.4951 1.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 0.0367 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 1.4603 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -3.1104 0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 2.1208 0.8853 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8777 2.8894 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 3.8328 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 2.4143 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 3.2149 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 1.3210 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 2.7835 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 -1.8734 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -2.6911 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.7533 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -1.4024 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -3.1621 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -1.8114 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.0178 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.1296 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.5302 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 1.2459 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 0.8453 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 1.7333 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 3.4231 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 2.0296 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 4.2026 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 4.7198 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 3.2394 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 2.0302 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 2.3702 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 3.9719 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 3.5280 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 2.7066 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -0.0684 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -3.1312 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.7196 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -3.8685 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -1.4368 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -3.0466 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -0.5033 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -1.2008 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 1.2071 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 47 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M CHG 2 8 -1 13 1 M END > 24421293 > 1 > 1 317 21 255 109 249 69 51 89 303 152 369 314 232 209 299 271 198 253 156 336 47 263 163 54 328 326 347 311 41 200 230 366 305 324 153 142 148 145 274 56 180 359 260 107 138 240 217 225 12 55 338 194 146 276 168 128 371 223 284 250 155 268 361 221 337 301 325 279 373 181 188 280 13 227 104 195 340 167 224 110 182 159 245 343 316 44 9 97 34 341 215 322 372 368 179 144 351 158 348 2 239 14 287 283 126 261 140 269 375 119 272 114 185 358 115 112 130 171 175 310 291 30 349 364 120 48 363 31 354 277 218 147 3 105 116 70 127 40 220 235 7 103 67 320 321 236 81 33 233 350 172 244 365 143 360 189 293 22 73 319 226 27 352 329 231 312 90 374 294 11 136 83 252 206 199 157 141 183 131 281 196 304 76 346 16 216 86 58 149 203 8 313 205 66 362 139 342 165 344 243 113 191 228 59 202 186 46 257 282 286 135 49 190 121 84 270 335 213 62 88 162 212 150 137 201 42 45 193 242 5 91 169 79 101 166 309 297 53 273 300 118 43 334 65 6 248 134 345 285 355 197 264 289 85 26 211 170 178 80 357 77 256 176 266 111 262 60 50 288 254 258 370 20 36 154 331 52 192 330 129 292 123 275 278 4 108 247 71 151 187 37 92 234 18 100 161 306 219 367 173 74 339 353 214 64 122 61 75 25 133 308 87 38 10 246 267 117 19 68 307 208 327 15 102 259 177 302 106 72 241 290 356 210 98 99 332 93 265 229 82 207 94 35 315 132 174 164 32 95 333 222 124 39 160 184 17 57 125 29 96 323 24 251 296 298 238 295 78 204 237 23 63 318 28 > 37 1 -0.18 10 -0.79 11 -0.7 12 -0.76 13 0.91 16 0.06 18 0.63 19 0.25 2 1.45 20 -0.01 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 0.13 3 1.45 30 -0.15 31 0.18 4 -0.65 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.65 8 -0.52 9 -0.52 > 8 > 13 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 20 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 7 11 14 15 16 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0174A3AD00000001 > 58.627 > 66.099 > 10439779 11 17832126248007050594 10708813 3 18048598122895169805 10838868 49 17540203973744789808 11513181 2 18272375256307710447 12156800 1 14355011976230785081 12422481 6 18192121894860850386 13122387 1 17904484000098005293 13140716 1 18338243643853320945 13402501 40 18197211658022627209 14081887 123 18341611589408214089 14251764 38 18341329989934909274 14466204 15 18119524341465933010 19930381 70 18192999433682846247 20567600 299 18052257297661025626 20764821 26 18410583893799791416 22749437 52 18334857190915577853 238918 7 18270390715835652520 25265897 201 17556317063657875791 3388396 114 18341596149227619461 35225 105 17977907410879280144 463206 1 17472986103601234816 469060 322 18115888454223226817 508706 21 17677335996337621215 5171179 24 18342740672771858166 57527585 103 17386872645214110611 5895379 119 18126841599743265306 6287921 2 18340495473700232639 > 592.39 8.66 5.92 1.61 0.05 1.07 0.15 1.31 0.77 0.85 -0.13 -0.05 0.54 0.82 > 1222.308 > 338.3 > 2 5 10 $$$$