16193663 -OEChem-04192400013D 46 48 0 0 0 0 0 0 0999 V2000 -1.6735 2.2309 -1.5014 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -2.2113 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -2.1709 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 3.6993 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -2.0770 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.4631 1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.2696 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.0730 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 0.5999 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -1.5773 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.1740 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -1.7934 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.8490 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -3.4635 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -1.0080 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.3803 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 0.3141 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 3.0790 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 1.1692 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 3.1198 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 1.2538 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -0.0241 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 0.1281 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.1496 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -1.0735 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -3.3673 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 0.1874 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -2.8208 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 1.8907 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -4.0174 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -3.4874 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -3.9597 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 2.3556 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 3.2931 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -1.4297 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 0.9341 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 2.6186 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 4.1137 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 1.9935 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 2.1840 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -0.0944 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.1936 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -2.0508 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -4.1374 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -3.2462 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -3.7250 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 16193663 > 0.8 > 3 60 1 250 103 350 452 2 436 432 151 341 396 177 11 226 354 141 146 160 203 47 352 32 416 149 242 299 407 192 202 120 394 444 187 364 379 262 435 145 152 398 194 217 75 353 95 43 165 423 125 382 460 320 409 459 414 282 291 298 102 183 190 199 283 130 372 216 172 392 116 357 167 454 4 42 214 156 37 54 316 359 252 400 107 259 31 370 233 261 375 127 140 73 66 301 369 426 329 293 251 422 381 348 197 110 171 269 33 267 246 457 461 386 46 182 451 59 221 26 446 345 264 236 333 397 225 122 458 157 36 315 200 61 408 447 317 404 174 6 62 327 94 5 93 57 204 448 277 8 92 12 441 162 244 347 25 257 424 23 232 417 240 249 230 76 430 201 243 168 445 343 63 434 148 51 305 383 40 164 338 373 44 218 74 411 84 284 173 349 215 179 340 319 274 361 258 377 188 442 384 50 406 213 271 158 405 363 358 356 438 308 20 10 21 234 53 395 276 374 421 302 371 224 322 443 412 7 220 193 55 260 403 390 154 325 334 91 366 13 418 176 170 307 331 399 135 450 150 159 228 30 272 101 355 280 39 389 123 285 208 16 28 119 313 64 189 111 131 81 437 24 402 88 336 410 89 362 121 223 77 17 129 117 41 453 312 211 427 425 380 132 248 79 209 22 266 185 387 184 142 281 323 38 330 227 289 456 82 428 393 15 115 143 237 56 388 401 99 72 207 68 287 339 212 367 113 288 65 104 415 112 126 378 255 254 429 292 360 263 67 58 181 311 342 245 391 48 45 344 49 420 124 86 9 29 306 27 144 455 109 368 273 180 241 96 128 147 351 87 35 85 286 300 310 71 318 296 118 279 326 219 175 303 14 440 238 100 314 196 385 133 346 431 231 161 166 138 163 106 90 78 290 83 198 278 210 19 235 136 413 376 153 139 69 275 247 186 137 169 222 155 206 52 105 253 178 433 449 70 134 191 34 439 195 98 337 321 297 239 108 419 332 114 324 229 18 295 256 328 80 268 335 365 294 304 270 97 205 265 309 > 36 1 -0.33 10 0.62 11 -0.14 12 -0.15 13 -0.15 14 0.3 15 -0.15 16 0.44 17 -0.15 18 0.29 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 35 0.15 36 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.73 7 0.12 8 0.03 9 0.07 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 19 21 22 23 24 25 rings 6 5 7 8 9 10 11 rings 6 7 8 12 13 15 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7187F00000003 > 78.3604 > 35.545 > 10764073 3 18199196083833502581 11135609 12 18338224995622423408 11756154 5 18337384917004425114 12553582 1 18337095882473550236 12633257 1 18338507642339234995 13140716 1 18195236939359794481 13402501 40 18341333318640311926 13533116 47 17981041131457406215 13726171 33 18336553724726568224 14178342 30 17333635575976011025 14251757 5 18266469711410895206 14725015 67 18195800774140126522 14866123 147 17981611468211478921 15003188 3 18201736053717751015 15664445 248 17604998194196755276 16110190 28 18265881626981823416 17349148 13 17703800266439993745 1813 80 17023455469242832477 19591789 44 18410291367966653855 20775530 9 18336257960376956270 21279426 13 18338795603180857781 23559900 14 18408325501089598023 3493558 16 16052684313696266227 4058900 60 17111564489705871381 437815 12 18059583455648860326 445580 2 18413102858038394117 70634741 139 18196658390028109150 7097593 13 17977098291091939489 > 511.35 10.39 4.37 1.24 1.67 0.64 -0.12 -6.21 -1.02 -1.72 -0.01 -0.61 0.44 1.4 > 1081.574 > 288.3 > 2 5 10 $$$$