14717808 -OEChem-09042101373D 33 33 0 1 0 0 0 0 0999 V2000 0.5136 -0.1786 -1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -2.7300 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.1393 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 0.8889 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -0.5852 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -1.2891 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 2.3244 -0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -2.7165 -1.7311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 3.4895 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.5824 -0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7888 0.6560 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -1.9187 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0287 1.8155 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -1.0214 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -1.1132 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -1.4926 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 2.5194 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -0.2712 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 3.3447 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.3128 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 0.4099 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.9976 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -2.5989 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -1.9924 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -1.7707 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -0.4428 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 2.0283 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 2.3994 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -2.1084 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -3.2382 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 3.9386 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -3.2790 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 1.4327 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 33 1 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 M END > 14717808 > 0.8 > 2 225 64 424 161 409 204 337 307 74 143 111 332 414 173 148 364 422 309 361 118 390 82 212 237 406 90 413 373 325 121 403 108 213 383 377 346 371 365 376 315 67 397 98 284 165 42 155 19 381 326 45 170 62 342 280 30 66 144 160 396 306 363 317 281 31 211 391 375 86 271 379 192 378 70 124 349 37 418 164 415 216 394 44 190 77 122 333 401 405 95 266 431 117 408 158 285 32 410 231 127 310 177 142 147 327 352 291 296 240 159 321 193 179 368 140 110 188 294 214 197 238 388 186 360 404 150 171 33 348 201 184 7 72 113 181 370 305 96 318 269 233 28 18 336 407 232 87 116 372 298 351 289 23 26 300 347 254 261 200 38 256 123 345 430 99 146 52 166 344 102 93 209 245 303 132 149 202 392 153 100 313 163 239 51 48 69 83 57 328 220 109 89 400 273 167 319 217 39 359 428 330 251 207 267 115 14 323 131 114 4 58 222 81 384 248 105 369 178 255 229 54 304 85 56 172 94 151 6 36 433 35 367 25 135 157 295 219 432 301 169 61 206 350 43 341 316 180 138 429 8 262 247 324 292 399 65 126 174 68 88 104 5 236 29 107 22 257 215 78 393 210 120 282 130 320 357 205 427 134 60 246 162 226 389 353 73 46 152 274 425 129 92 40 196 80 75 412 13 15 175 136 20 263 112 355 331 84 185 252 395 276 253 24 139 230 423 11 275 417 63 34 385 189 308 244 125 278 249 386 297 218 322 198 141 12 338 387 59 145 293 242 374 137 426 339 101 235 283 340 41 195 335 264 362 314 106 227 21 419 50 290 119 187 366 128 91 241 156 79 302 354 234 191 49 287 47 53 9 27 270 71 3 343 17 228 1 221 182 55 358 133 288 382 250 154 398 272 416 183 334 103 208 279 268 97 265 10 329 224 402 16 299 243 203 411 259 176 168 76 380 260 199 420 277 312 421 286 223 258 356 311 194 > 27 1 -0.57 10 0.36 11 0.18 12 0.33 13 -0.33 14 0.57 15 0.06 16 0.66 17 0.08 18 0.66 19 0.04 2 -0.65 24 0.37 27 0.27 28 0.15 29 0.36 3 -0.57 30 0.36 31 0.15 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.73 7 0.03 8 -0.99 9 -0.57 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 2 3 16 anion 3 4 5 18 anion 3 7 9 19 cation 5 7 9 13 17 19 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 00E0937000000002 > 22.5731 > 66.091 > 10165383 225 16826468825335677764 12592029 89 17397554585282322585 12633257 1 18055638313244032202 12644460 14 17905354036456245963 14022347 108 18117583785020679355 14787075 74 17606396820500178330 15881359 60 17914015855372397376 16945 1 17763749788707797986 17357779 13 18270381846364066349 17492 54 17900278686303017140 18785283 64 18045795739203902881 19049666 15 17767405678013790926 20388701 513 18336260146093271035 20600515 1 18340497732874116531 21421861 104 17904792181793305899 21524375 3 17259906213447098277 22802520 49 17985545546606245554 23419403 2 17915433100528828817 23557571 272 18339928112630710506 23559900 14 18195808466505759550 2748010 2 18271249309308986783 5845 1 18261692380099598509 6049 1 17986116206084291022 621550 5 17484843404504320374 7364860 26 18051142680997311851 81228 2 18266476312406039187 81539 233 17326051149552832327 > 341.74 4.86 3.99 1.39 1.31 2.28 -0.08 -2.8 1.08 -2.23 -0.74 0.8 0 1.44 > 701.076 > 197.3 > 2 5 10 $$$$