5431 -OEChem-03112018503D 44 45 0 1 0 0 0 0 0999 V2000 -1.0244 -2.6160 1.6757 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.7585 0.2893 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.5385 2.2241 -0.3592 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.2908 -0.6883 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 1.7108 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3336 0.5735 -0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.2898 1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 3.1172 -1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 1.0408 -0.4319 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5249 3.1532 0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -2.2663 0.5108 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9898 1.3114 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5437 1.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -0.8129 -1.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -2.3292 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -2.5192 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -2.0702 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 -2.6461 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -2.3986 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.5989 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.2934 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -2.1907 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.0079 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.2173 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 2.0174 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 3.4799 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -2.5449 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -2.5959 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -3.1207 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -3.3096 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -2.3896 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -1.4398 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -0.6290 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -1.2500 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -3.0260 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -2.1852 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -0.1293 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -0.3216 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -1.7480 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 3.7641 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 4.0459 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 3.7556 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.1400 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 2.6518 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 21 1 0 0 0 0 6 43 1 0 0 0 0 8 44 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 23 2 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 2 9 -1 11 1 M END > 5431 > 1 > 2 63 269 91 64 100 160 410 390 31 380 52 316 395 156 87 368 378 61 127 362 359 406 167 411 135 212 164 293 45 295 370 82 166 115 222 181 336 239 208 388 46 306 132 3 412 184 7 286 312 37 250 94 152 407 402 363 404 48 143 6 102 197 20 161 131 335 424 144 12 27 58 244 425 8 84 183 323 130 11 428 430 271 369 147 117 41 182 310 387 119 35 150 278 217 199 346 138 38 264 65 1 137 112 187 243 88 114 361 262 18 214 314 146 21 252 15 151 196 128 50 175 69 373 366 60 389 13 350 421 296 415 186 118 393 349 105 32 140 193 231 242 78 257 33 284 25 385 227 34 261 168 145 109 285 59 356 237 426 5 26 291 72 367 68 248 377 247 22 206 96 77 201 392 307 162 42 36 332 174 139 16 155 51 364 67 116 4 409 153 354 355 330 334 423 173 229 62 342 74 92 238 318 17 103 344 191 43 172 267 348 317 338 24 159 401 225 55 429 192 66 301 246 56 195 397 413 71 422 270 113 394 320 255 134 165 234 202 189 420 40 254 121 133 81 253 259 299 329 221 158 9 260 47 39 433 176 223 80 272 224 126 142 226 23 198 170 97 219 375 324 10 298 14 19 76 30 57 352 125 326 417 28 251 104 85 228 124 230 136 382 308 294 75 220 327 281 331 384 106 120 290 379 169 98 341 49 357 93 343 241 122 53 383 123 277 321 360 101 418 304 400 289 211 292 266 325 148 245 203 205 333 188 351 204 249 177 396 268 86 311 432 149 386 89 416 141 345 233 399 190 90 213 179 110 274 44 381 309 371 263 236 280 200 157 315 302 287 171 108 29 297 374 218 313 427 209 328 95 194 70 73 337 54 129 283 210 265 107 300 303 79 207 398 180 178 365 431 391 83 256 111 279 276 347 258 215 419 235 232 339 154 282 240 376 288 358 275 185 99 319 163 405 414 403 408 353 305 372 340 322 273 216 > 32 1 -0.08 10 -0.95 11 -0.18 12 -0.62 13 -0.62 14 -0.9 15 0.15 16 -0.14 17 0.66 18 0.18 19 0.22 2 1.51 20 -0.14 21 0.28 22 0.18 23 0.41 24 0.16 25 0.48 26 0.14 3 1.44 31 0.15 37 0.15 38 0.4 39 0.4 4 -0.55 43 0.5 44 0.5 5 -0.54 6 -0.77 7 -0.7 8 -0.77 9 -0.95 > 8 > 11 1 10 acceptor 1 14 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 13 25 cation 3 12 14 23 cation 4 3 8 9 10 anion 5 1 11 15 16 19 rings 6 12 13 20 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000153700000002 > 16.0765 > 56.007 > 10498660 4 18336818809616609583 10871710 139 18051126200822720919 11221954 11 18411703231012293522 11513181 2 17915468400627288318 12633257 1 18270960133387147763 13122387 1 16466135719297749029 14251751 93 18339925896722907238 14251757 17 17772207322817712214 14790565 3 18268990896010770893 14840074 17 18335150773890795365 21864079 5 18338510953764502746 238 59 18193830453455616480 2637199 183 18340212894917037294 350125 39 18335978662890551170 392239 28 18187374190503545587 44154327 71 18408602543844564735 469060 322 17313658377907921527 6287921 2 17771634447294992023 > 485.61 8.32 4.49 1.59 1.39 1.45 -0.04 4.99 0.6 0.03 -0.19 -0.02 -0.53 0.36 > 971.305 > 290 > 2 5 10 $$$$