20923124 -OEChem-05032418453D 54 57 0 0 0 0 0 0 0999 V2000 -3.6456 -1.4621 -0.9469 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 0.8767 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -2.7006 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -1.4231 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.0912 2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -2.7996 -0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 3.7239 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -1.5139 1.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.2136 -2.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -1.3044 -1.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -2.0304 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -1.2613 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.9468 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.6616 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -0.5251 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.1631 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -0.3234 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -1.9558 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -0.1565 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.1831 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 0.5583 2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.0609 -2.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 1.0360 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 0.5203 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 0.4449 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 0.7821 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 2.1818 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -0.4670 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 1.6873 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.0871 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 2.8398 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 0.4654 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 3.4097 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -3.0874 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -1.9869 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.5265 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.1618 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.5307 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.4233 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -0.8800 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 0.4821 -3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 1.2134 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 1.0826 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.1066 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 2.4027 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5803 -0.5414 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 1.4516 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 3.9842 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 0.5897 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 1.1183 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 -0.5719 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 4.2266 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 2.4979 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 3.3684 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 5 15 2 0 0 0 0 6 18 2 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 20 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 20923124 > 1 > 18 418 17 435 100 291 231 443 241 237 139 334 140 311 422 148 337 162 216 346 300 349 421 294 366 327 301 161 442 4 89 53 302 281 152 171 382 445 338 192 389 384 372 183 353 129 273 155 395 304 330 457 433 198 245 296 215 386 41 1 420 62 233 385 177 5 57 411 262 123 25 419 128 453 261 347 266 194 199 246 295 185 426 141 412 136 254 383 355 288 462 446 7 239 359 388 54 405 46 358 158 458 200 263 376 44 290 160 212 109 275 210 175 409 166 432 340 68 264 391 257 251 49 394 118 256 144 3 459 80 202 122 247 101 317 50 179 107 204 303 375 456 248 35 207 333 416 431 417 230 293 400 255 440 285 406 48 272 284 374 94 369 45 153 121 298 117 127 40 450 47 124 309 189 174 168 397 448 188 104 10 312 364 271 195 313 325 305 213 414 428 167 214 61 399 253 187 308 111 396 249 164 403 24 39 151 277 341 323 169 392 238 9 368 363 283 234 59 102 449 225 282 357 316 78 137 314 16 23 208 455 156 332 96 243 66 377 120 321 172 43 84 350 430 402 20 69 147 232 143 64 157 339 436 345 299 6 292 329 65 130 159 371 63 67 408 393 437 93 205 365 14 258 15 99 51 91 223 103 407 21 181 112 274 343 220 154 235 83 320 138 180 211 142 125 186 33 193 335 73 280 390 229 36 460 322 132 342 439 182 423 56 360 71 165 260 37 287 95 352 441 331 351 88 454 410 150 126 191 361 19 373 29 98 370 30 413 427 452 119 196 70 8 79 206 362 378 86 324 90 12 242 279 197 398 97 176 85 265 451 77 269 134 354 444 222 60 114 401 13 236 26 87 34 278 461 387 201 424 170 344 173 244 434 113 110 145 221 219 184 27 429 218 76 22 38 307 381 336 81 289 379 106 116 276 92 28 404 74 203 268 226 318 438 190 252 32 328 105 75 224 11 425 286 267 133 2 447 326 131 58 135 52 348 217 82 42 108 55 115 149 31 315 270 72 297 209 163 146 415 380 319 240 250 178 310 259 228 367 227 306 356 > 44 1 1.45 10 -0.62 11 0.44 12 -0.14 13 -0.01 14 -0.15 15 0.54 16 0.08 17 0.09 18 0.54 19 -0.15 2 -0.36 20 0.4 21 -0.15 22 0.5 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 33 0.28 36 0.15 37 0.15 38 0.42 39 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.42 9 -0.91 > 8.2 > 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 8 15 17 18 20 rings 6 10 17 20 24 25 28 rings 6 12 13 14 16 19 21 rings 6 23 26 27 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F42F400000012 > 91.2802 > 61.034 > 12467345 10 17775009019783319761 12553582 1 18335137587618308629 12596599 1 18342446084505417323 12788726 201 18188772730075173080 13224815 77 17822009757647640942 13583140 156 16415476081814283787 13726171 33 15719112444251960957 13911987 19 17604160310306336622 14787075 74 18187368744183956676 14840074 17 18262249883886763207 15721738 202 18053379079248703863 17357779 13 18187368748378768368 20691752 17 16806445997086402481 20764821 26 17969200369883002104 23559900 14 16988842765643087050 35225 105 17686625636646979980 392239 28 18335688482310797192 4112364 45 18269014050401387537 6287921 2 17986946543252289850 > 632.82 9.16 3.31 2.52 3.45 2.44 0 -2.09 -1.81 0.14 0.05 -0.84 -0.36 0.11 > 1377.861 > 347.8 > 2 5 10 $$$$