44015473 -OEChem-04262421163D 46 48 0 1 0 0 0 0 0999 V2000 -2.0606 -1.0572 -0.1681 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -1.7319 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -1.5403 -1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 0.6158 -1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 0.5949 -0.0514 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 -0.1211 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -0.3699 -1.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 0.9817 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2001 2.5027 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 3.2742 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 1.3055 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 2.8122 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 0.4605 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 -0.9169 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 0.3370 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -1.3576 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -0.3659 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -1.2472 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -0.2554 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -0.3665 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 -0.6962 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.8268 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -0.1556 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 -1.0590 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 -0.8173 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 0.5423 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 2.7775 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 2.8214 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 4.3461 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.1458 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 1.0265 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 1.0417 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.3311 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 3.0896 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -0.5430 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 1.0941 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -1.7885 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -0.0154 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.3075 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 -1.5895 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4235 0.1745 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6808 -0.6098 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -1.0081 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 0.1996 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -1.4179 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -0.9829 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 44015473 > 0.8 > 1 409 215 49 74 302 118 452 30 174 176 252 432 64 175 334 338 250 221 407 272 374 393 253 191 2 462 273 109 437 433 344 9 233 218 330 315 149 449 261 307 41 285 84 288 346 375 143 428 144 172 90 306 103 61 403 249 5 211 238 213 220 366 413 196 360 278 166 321 161 248 309 104 219 350 110 329 235 392 142 304 34 33 70 337 361 283 193 243 420 185 150 8 112 402 314 388 216 63 117 319 353 93 251 227 357 280 38 123 312 269 461 152 441 363 210 262 282 83 231 308 266 195 4 372 427 317 55 277 212 398 297 68 445 73 411 154 275 198 430 203 454 318 390 386 373 444 214 200 274 405 332 165 412 259 186 91 418 207 184 247 115 289 66 313 368 153 199 25 406 194 204 35 60 17 159 133 171 116 404 246 457 384 298 422 455 290 209 425 281 336 12 156 53 46 202 320 456 107 439 326 352 426 260 48 124 389 414 311 397 192 87 408 463 343 102 438 446 417 429 345 134 434 27 400 20 86 305 378 453 88 189 239 141 169 354 348 226 158 206 349 371 42 197 52 415 130 347 263 419 327 448 383 256 188 162 113 458 43 208 97 145 356 230 26 228 131 284 119 217 460 57 56 28 331 36 276 369 121 342 387 183 340 244 13 328 391 286 77 279 11 190 222 96 423 293 421 379 268 94 51 111 225 396 105 229 322 128 232 101 136 385 234 44 32 435 129 40 23 120 179 127 254 436 16 291 339 132 178 324 29 245 108 21 157 75 341 294 81 410 65 270 364 382 380 224 67 241 7 265 106 14 223 135 292 78 295 431 287 258 146 296 187 323 100 237 151 138 47 376 80 98 10 365 451 50 443 89 180 370 182 255 271 19 59 18 377 355 325 69 181 367 139 147 351 37 140 45 164 58 381 170 126 92 394 155 401 125 173 333 3 242 447 6 459 236 85 122 358 71 240 168 335 450 72 24 95 267 264 300 82 148 257 416 15 316 22 39 163 399 395 201 160 31 62 303 79 54 301 362 440 442 359 99 167 299 76 424 205 177 310 114 137 > 32 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.65 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 18 19 21 rings 6 5 8 9 10 11 12 rings 6 7 20 22 23 24 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 029F9F7100000001 > 55.3622 > 40.615 > 10 15 12679459802966797062 11135609 187 17168146767294029568 11265709 11 18411983576460168937 11315181 36 18187368731489010520 11578080 2 16485583001302999835 11646440 116 18341337764116131875 12166972 35 17822295720664898268 12236239 1 17967253087756105964 12516196 113 18412261765622893689 12633257 1 16988562454427985146 12760667 363 18412260640599911961 12788726 201 18335696100907209706 13004483 165 18341891930550527329 13668630 136 17676487225228159482 13782708 43 17775008930164305822 13862211 1 18341328972418244943 14251752 14 17675918789973305487 14840074 17 17989486329144944551 15131766 46 14834686293791488330 15183329 4 16660637445102815223 15188451 53 18336540543750400952 16087824 20 18267021658138788417 18006028 8 18413105073946087173 19784866 240 17894915126526512158 21150785 3 16805606980121515046 21236236 1 18271527503009908513 21267235 1 18408609175379590795 2132832 1 18335708247360494724 21424621 283 12396568590659722007 21756936 100 11815886856172564708 21792934 111 18271800237997450801 21792961 116 18114176407323678879 22224240 67 16559026104277256966 2297311 6 18343308046077169212 23198884 109 14706924029884994199 23402539 116 18412826867666394049 23536379 177 16515399668534757295 23559900 14 18264203784690196089 23845131 108 16981268032423877001 3004659 81 17749388191527765838 314173 85 18273497883438533341 335352 9 18408037421523830797 3383291 50 18411418440421609667 34797466 226 17989494043992761212 404807 14 16086127050444788658 4098825 35 15864619575203853486 4325135 7 18343302605013150596 504579 68 17968110724601811502 59755656 215 18411136913994747646 6138700 20 18409446986229268707 7226269 152 18409448077277192169 > 485.79 17.79 2.35 1.35 16.88 2.48 -0.08 -11.15 0.17 -1.81 0.57 0.03 -0.13 -0.49 > 1013.292 > 274.1 > 2 5 10 $$$$