70611667 -OEChem-05251315342D 38 40 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 70611667 > 0.8 > 1 130 346 247 309 438 188 127 228 330 103 406 260 218 366 194 354 255 192 268 318 390 297 419 418 248 375 367 348 141 319 293 171 351 137 95 107 173 400 253 448 226 362 154 88 282 427 277 350 41 292 411 364 345 449 322 73 227 80 170 151 189 305 439 273 46 94 442 185 409 74 399 349 444 89 169 245 327 34 373 177 135 271 187 60 9 310 389 353 387 388 300 414 272 144 284 360 413 303 378 83 61 224 204 334 408 101 393 69 445 165 386 199 296 331 356 344 376 217 432 100 109 209 63 148 233 416 145 261 275 158 337 77 440 332 180 174 45 451 50 407 149 431 397 30 262 201 211 215 343 321 410 12 142 301 340 437 31 182 223 54 120 237 423 265 124 415 115 178 380 113 119 57 2 383 452 421 191 140 259 306 26 324 183 93 78 220 276 27 338 308 112 104 131 20 377 166 361 56 136 264 44 266 15 450 289 278 326 96 254 125 315 329 358 281 313 435 116 87 179 132 160 280 412 52 49 263 368 114 256 279 379 417 213 236 312 139 155 79 257 287 434 48 11 5 320 86 328 146 138 398 234 128 250 71 357 235 134 75 436 392 404 193 129 90 325 274 355 70 105 385 82 157 58 85 447 333 405 200 35 267 291 21 24 159 391 19 51 323 153 433 168 6 33 230 302 92 336 219 222 143 190 118 307 382 38 47 216 150 123 420 37 298 341 91 76 242 299 342 8 36 425 126 84 184 62 295 43 18 446 443 335 17 311 195 14 244 288 294 232 39 365 167 25 246 13 285 122 359 64 258 196 156 428 203 147 7 241 369 339 238 205 198 181 40 110 270 186 372 210 66 97 243 430 32 202 164 304 221 395 59 10 249 269 42 207 403 374 240 175 65 283 225 163 363 102 108 239 422 3 317 208 106 55 394 68 53 197 16 396 67 424 172 212 229 402 23 314 72 251 117 290 4 381 401 98 81 371 161 429 384 214 152 28 133 426 162 29 347 370 22 121 111 286 206 252 441 176 99 352 231 316 > 32 1 -0.46 10 0.22 11 0.28 12 0.23 13 0.58 14 0.59 15 0.66 16 0.57 17 0.27 18 -0.14 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 30 0.37 32 0.5 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 17 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 3 4 15 anion 3 6 7 19 anion 4 8 10 11 13 rings 6 18 20 21 22 23 24 rings 7 1 8 10 11 12 13 14 rings > 24 > 0 > 4 > 0 > 0 > 0 > 1 > 4 $$$$