53521479 -OEChem-05062416273D 46 48 0 1 0 0 0 0 0999 V2000 -1.2692 -0.8579 1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.5049 -1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 1.4934 0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -1.4153 -0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -1.4398 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -2.0755 -0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3303 -3.5167 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -3.3928 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -2.2620 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -1.3837 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.1954 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 0.3073 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 1.1190 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -0.8678 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.0410 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 1.5825 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 1.4945 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 0.4225 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 1.2342 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 0.5439 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 2.4519 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.1124 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 2.5004 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 2.6810 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -1.9992 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -4.1042 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -4.0119 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -3.1121 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -4.3209 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -2.6390 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -1.6954 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -1.8979 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -0.9084 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -1.4918 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -0.6731 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 0.8574 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 2.5418 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.4021 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 0.1513 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 1.5873 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 3.4433 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 2.0022 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 2.5923 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 0.5936 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 3.2725 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 3.5455 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 53521479 > 0.8 > 1 186 59 90 51 182 243 218 326 425 168 377 278 415 352 343 165 252 209 200 267 272 157 299 261 54 42 406 277 123 224 152 344 386 365 151 429 314 345 392 388 82 418 113 323 52 286 262 387 258 83 306 361 369 280 130 390 393 167 161 334 71 358 7 133 155 27 397 254 360 247 384 374 248 74 45 72 77 289 321 136 259 226 232 212 283 175 8 217 210 234 91 89 122 294 312 5 340 132 292 335 269 171 100 317 394 10 246 276 348 75 291 285 138 179 53 216 367 176 295 297 166 198 257 178 158 385 65 162 349 92 146 47 239 222 316 64 301 213 290 184 407 347 129 99 225 187 389 28 44 231 305 229 313 363 112 156 430 18 426 118 37 172 410 256 271 287 34 87 266 236 242 274 284 414 208 228 412 26 180 399 428 192 144 193 20 250 273 40 120 237 188 128 211 342 205 101 119 223 424 56 12 238 97 196 379 4 61 376 401 159 233 84 88 164 408 163 219 49 98 66 62 94 304 382 311 206 76 33 356 105 324 41 201 298 73 302 400 102 331 404 141 431 263 244 264 135 409 420 337 121 413 63 275 55 185 190 116 333 320 288 86 153 327 282 241 36 9 38 293 16 131 307 373 106 96 417 362 78 423 383 117 249 137 355 80 378 124 330 251 332 296 110 39 43 127 341 50 329 148 22 281 68 191 221 240 109 23 268 81 309 114 183 3 419 204 230 149 60 85 21 300 411 395 422 339 315 79 398 31 318 24 181 195 245 107 108 134 126 328 357 125 29 203 260 173 310 270 189 69 396 32 140 160 199 416 46 2 253 169 338 346 57 58 303 370 359 322 220 380 35 15 19 336 235 427 147 197 30 170 48 354 325 375 214 265 145 25 103 319 70 353 405 403 143 150 366 207 227 381 17 93 11 174 255 279 142 14 115 308 421 6 67 95 391 202 351 402 364 215 111 371 104 154 368 139 194 350 372 177 13 > 29 1 -0.57 10 0.57 11 0.54 12 0.09 13 -0.14 14 0.48 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.04 21 0.14 22 -0.15 23 -0.15 24 -0.01 3 -0.28 32 0.37 35 0.15 39 0.15 4 -0.66 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.36 9 0.3 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 3 20 22 23 24 rings 5 4 6 7 8 9 rings 6 12 13 15 16 18 19 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0330AC4700000001 > 54.9772 > 35.522 > 10382601 240 17604149216310592795 10498660 4 18412544301768191705 10646746 165 18411985792499367220 11552529 35 15504084386749404401 11595378 159 15430320174671547229 11725454 13 18060136595638677182 12403259 415 18343029925195558249 12422481 6 17604694570136111856 12596602 18 16371295548827129921 12623949 98 12973600006841822256 12633257 1 16225766349900265515 12769317 202 18343018848290162072 12788726 201 17393055344746616122 13103583 49 15285359505262184269 13464514 151 18341338799007999547 13544653 18 11891326573530764951 13878862 14 17827620471464790429 14178342 30 17968384536740187227 14251757 17 17988649617922951537 14251764 38 18270962469913459241 14347329 18 18261406571701814148 14466204 15 18408317800508946936 14790565 3 18042417966052830468 14848178 96 18410292471747239069 1601671 61 17967538969274570596 17980427 23 17625529095706909411 20739085 24 17822574902334768590 21033648 144 17702670015493994284 21033648 29 18340207487310664384 21279426 13 18342185423393891134 212916 134 18335976575362456658 21304253 13 17977372842481532466 22122407 14 17621900695152519529 22393880 68 18343865498398527407 23379529 103 8574433166002758689 23559900 14 18130518530467775286 2838139 119 18201712942604557197 3459 39 18268973406270718664 350125 39 18188490151971875462 4280585 95 10879999012439310230 5104073 3 18115314358982380467 5252454 2 18338518539241048429 5309563 4 9114025601315376013 5895379 119 17055556557208038257 633830 44 18273208699011656436 6442390 28 18408322181433397012 7226269 152 18272934947055965944 7808743 9 18118691147827417516 79837 15 18114470075259518987 84936 182 18341049610354493027 9862522 239 17895176810457434197 9981440 41 18334292085226509539 > 466.34 10.92 3.69 1.47 4.2 2.19 0.01 -10.89 -0.98 1.32 1.09 -0.98 -0.51 1.24 > 1000.326 > 260.3 > 2 5 10 $$$$