📄 conf.gro
字号:
108MeOH H3 324 0.467 0.819 1.645 109MeOH Me1 325 1.062 2.007 0.051 109MeOH O2 326 0.969 2.071 0.128 109MeOH H3 327 0.880 2.039 0.096 110MeOH Me1 328 0.889 0.540 1.299 110MeOH O2 329 0.890 0.508 1.167 110MeOH H3 330 0.920 0.585 1.109 111MeOH Me1 331 2.049 1.860 1.332 111MeOH O2 332 2.010 1.947 1.429 111MeOH H3 333 1.910 1.956 1.430 112MeOH Me1 334 0.244 0.348 1.250 112MeOH O2 335 0.247 0.378 1.117 112MeOH H3 336 0.308 0.312 1.071 113MeOH Me1 337 0.709 0.791 0.142 113MeOH O2 338 0.830 0.812 0.083 113MeOH H3 339 0.819 0.769 -0.007 114MeOH Me1 340 1.842 2.098 1.068 114MeOH O2 341 1.944 2.126 1.153 114MeOH H3 342 1.912 2.169 1.237 115MeOH Me1 343 0.320 0.106 0.653 115MeOH O2 344 0.249 0.056 0.549 115MeOH H3 345 0.161 0.035 0.591 116MeOH Me1 346 0.415 2.212 1.381 116MeOH O2 347 0.346 2.098 1.351 116MeOH H3 348 0.249 2.115 1.365 117MeOH Me1 349 1.315 0.095 0.798 117MeOH O2 350 1.364 -0.004 0.719 117MeOH H3 351 1.425 0.043 0.654 118MeOH Me1 352 1.389 1.319 2.115 118MeOH O2 353 1.509 1.359 2.065 118MeOH H3 354 1.513 1.336 1.968 119MeOH Me1 355 2.033 2.090 2.365 119MeOH O2 356 2.121 2.006 2.304 119MeOH H3 357 2.092 1.911 2.307 120MeOH Me1 358 0.293 0.672 1.152 120MeOH O2 359 0.294 0.689 1.017 120MeOH H3 360 0.259 0.604 0.978 121MeOH Me1 361 0.470 1.112 1.900 121MeOH O2 362 0.567 1.185 1.961 121MeOH H3 363 0.556 1.158 2.056 122MeOH Me1 364 2.367 0.380 1.333 122MeOH O2 365 2.393 0.248 1.355 122MeOH H3 366 2.471 0.236 1.416 123MeOH Me1 367 4.510 1.046 2.161 123MeOH O2 368 4.563 1.171 2.158 123MeOH H3 369 4.661 1.169 2.137 124MeOH Me1 370 2.242 1.500 1.359 124MeOH O2 371 2.348 1.431 1.409 124MeOH H3 372 2.321 1.368 1.482 125MeOH Me1 373 1.736 0.540 1.215 125MeOH O2 374 1.620 0.469 1.211 125MeOH H3 375 1.609 0.458 1.310 126MeOH Me1 376 2.034 0.538 1.044 126MeOH O2 377 2.134 0.630 1.047 126MeOH H3 378 2.093 0.715 1.014 127MeOH Me1 379 2.012 1.454 2.162 127MeOH O2 380 1.950 1.571 2.192 127MeOH H3 381 1.859 1.575 2.151 128MeOH Me1 382 2.383 1.867 1.661 128MeOH O2 383 2.318 1.941 1.756 128MeOH H3 384 2.256 2.005 1.712 129MeOH Me1 385 1.875 2.227 0.344 129MeOH O2 386 1.849 2.352 0.390 129MeOH H3 387 1.802 2.345 0.478 130MeOH Me1 388 4.774 1.276 0.617 130MeOH O2 389 4.646 1.291 0.661 130MeOH H3 390 4.648 1.296 0.760 131MeOH Me1 391 0.070 0.421 0.804 131MeOH O2 392 0.092 0.555 0.797 131MeOH H3 393 0.027 0.592 0.731 132MeOH Me1 394 0.789 1.933 0.521 132MeOH O2 395 0.865 2.016 0.598 132MeOH H3 396 0.913 2.075 0.534 133MeOH Me1 397 0.465 1.875 0.689 133MeOH O2 398 0.527 1.755 0.673 133MeOH H3 399 0.485 1.707 0.596 134MeOH Me1 400 1.685 2.259 0.760 134MeOH O2 401 1.762 2.305 0.657 134MeOH H3 402 1.800 2.390 0.693 135MeOH Me1 403 1.393 0.609 0.645 135MeOH O2 404 1.461 0.726 0.656 135MeOH H3 405 1.487 0.752 0.563 136MeOH Me1 406 0.868 0.523 0.521 136MeOH O2 407 0.958 0.430 0.562 136MeOH H3 408 0.910 0.374 0.629 137MeOH Me1 409 0.509 0.434 0.034 137MeOH O2 410 0.502 0.357 0.146 137MeOH H3 411 0.503 0.265 0.107 138MeOH Me1 412 1.682 2.165 1.465 138MeOH O2 413 1.774 2.101 1.387 138MeOH H3 414 1.738 2.009 1.374 139MeOH Me1 415 0.242 0.874 1.577 139MeOH O2 416 0.348 0.936 1.519 139MeOH H3 417 0.323 0.974 1.430 140MeOH Me1 418 1.277 1.061 0.599 140MeOH O2 419 1.390 1.137 0.592 140MeOH H3 420 1.469 1.090 0.631 141MeOH Me1 421 2.360 1.579 0.685 141MeOH O2 422 2.256 1.574 0.773 141MeOH H3 423 2.289 1.519 0.849 142MeOH Me1 424 4.589 0.709 1.870 142MeOH O2 425 4.516 0.819 1.902 142MeOH H3 426 4.570 0.900 1.876 143MeOH Me1 427 2.227 1.831 1.026 143MeOH O2 428 2.150 1.757 0.941 143MeOH H3 429 2.217 1.702 0.889 144MeOH Me1 430 1.830 0.387 0.345 144MeOH O2 431 1.720 0.391 0.264 144MeOH H3 432 1.643 0.415 0.323 145MeOH Me1 433 0.917 1.206 0.914 145MeOH O2 434 0.964 1.084 0.877 145MeOH H3 435 1.062 1.086 0.897 146MeOH Me1 436 0.381 1.498 0.509 146MeOH O2 437 0.432 1.611 0.453 146MeOH H3 438 0.426 1.611 0.353 147MeOH Me1 439 1.202 0.264 0.492 147MeOH O2 440 1.213 0.399 0.502 147MeOH H3 441 1.119 0.423 0.527 148MeOH Me1 442 0.540 1.576 0.149 148MeOH O2 443 0.413 1.597 0.191 148MeOH H3 444 0.367 1.642 0.114 149MeOH Me1 445 1.392 2.095 1.690 149MeOH O2 446 1.422 2.101 1.823 149MeOH H3 447 1.514 2.139 1.837 150MeOH Me1 448 1.144 2.106 2.002 150MeOH O2 449 1.250 2.192 2.003 150MeOH H3 450 1.320 2.140 1.954 151MeOH Me1 451 0.768 0.635 2.099 151MeOH O2 452 0.836 0.708 2.192 151MeOH H3 453 0.927 0.670 2.204 152MeOH Me1 454 0.751 1.502 2.128 152MeOH O2 455 0.796 1.581 2.229 152MeOH H3 456 0.890 1.552 2.246 153MeOH Me1 457 1.106 1.726 1.512 153MeOH O2 458 1.149 1.663 1.399 153MeOH H3 459 1.244 1.635 1.388 154MeOH Me1 460 1.237 0.763 1.357 154MeOH O2 461 1.227 0.758 1.492 154MeOH H3 462 1.130 0.764 1.517 155MeOH Me1 463 0.558 0.478 1.347 155MeOH O2 464 0.550 0.389 1.449 155MeOH H3 465 0.632 0.335 1.430 156MeOH Me1 466 0.709 1.574 0.875 156MeOH O2 467 0.770 1.659 0.789 156MeOH H3 468 0.697 1.692 0.729 157MeOH Me1 469 1.342 1.991 0.980 157MeOH O2 470 1.396 1.945 1.095 157MeOH H3 471 1.418 1.848 1.082 158MeOH Me1 472 0.082 0.115 1.560 158MeOH O2 473 0.105 0.218 1.645 158MeOH H3 474 0.193 0.252 1.611 159MeOH Me1 475 1.803 2.223 1.864 159MeOH O2 476 1.684 2.163 1.887 159MeOH H3 477 1.654 2.202 1.974 160MeOH Me1 478 1.140 0.537 2.120 160MeOH O2 479 1.063 0.582 2.223 160MeOH H3 480 1.110 0.578 2.311 161MeOH Me1 481 1.355 1.772 -0.015 161MeOH O2 482 1.276 1.682 0.049 161MeOH H3 483 1.322 1.665 0.135 162MeOH Me1 484 0.956 0.317 0.885 162MeOH O2 485 0.844 0.297 0.810 162MeOH H3 486 0.776 0.350 0.860 163MeOH Me1 487 1.811 1.803 1.659 163MeOH O2 488 1.885 1.689 1.647 163MeOH H3 489 1.966 1.704 1.704 164MeOH Me1 490 0.666 0.917 0.922 164MeOH O2 491 0.795 0.876 0.916 164MeOH H3 492 0.842 0.962 0.895 165MeOH Me1 493 0.512 1.560 1.827 165MeOH O2 494 0.462 1.652 1.740 165MeOH H3 495 0.541 1.669 1.681 166MeOH Me1 496 1.079 1.114 1.513 166MeOH O2 497 1.010 1.056 1.411 166MeOH H3 498 0.989 0.962 1.436 167MeOH Me1 499 1.335 1.157 0.134 167MeOH O2 500 1.412 1.082 0.051 167MeOH H3 501 1.350 1.027 -0.006 168MeOH Me1 502 0.046 2.187 0.188 168MeOH O2 503 0.166 2.246 0.161 168MeOH H3 504 0.243 2.236 0.225 169MeOH Me1 505 0.168 1.280 0.226 169MeOH O2 506 0.205 1.171 0.297 169MeOH H3 507 0.123 1.127 0.334 170MeOH Me1 508 1.560 1.839 1.353 170MeOH O2 509 1.694 1.832 1.377 170MeOH H3 510 1.730 1.742 1.356 171MeOH Me1 511 2.275 1.021 1.208 171MeOH O2 512 2.211 0.903 1.186 171MeOH H3 513 2.280 0.831 1.197 172MeOH Me1 514 1.547 2.147 2.258 172MeOH O2 515 1.612 2.210 2.156 172MeOH H3 516 1.641 2.287 2.213 173MeOH Me1 517 1.531 2.435 0.386 173MeOH O2 518 1.461 2.343 0.458 173MeOH H3 519 1.470 2.254 0.413 174MeOH Me1 520 0.960 1.088 0.397 174MeOH O2 521 0.936 1.206 0.460 174MeOH H3 522 0.989 1.269 0.404 175MeOH Me1 523 1.447 0.859 0.326 175MeOH O2 524 1.529 0.813 0.425 175MeOH H3 525 1.625 0.835 0.406 176MeOH Me1 526 0.507 2.396 1.724 176MeOH O2 527 0.561 2.284 1.777 176MeOH H3 528 0.485 2.222 1.794 177MeOH Me1 529 1.580 0.863 1.533 177MeOH O2 530 1.467 0.859 1.609 177MeOH H3 531 1.393 0.854 1.541 178MeOH Me1 532 2.174 1.371 0.243 178MeOH O2 533 2.080 1.305 0.316 178MeOH H3 534 2.131 1.290 0.400 179MeOH Me1 535 1.731 0.465 0.705 179MeOH O2 536 1.743 0.381 0.812 179MeOH H3 537 1.670 0.411 0.873 180MeOH Me1 538 1.340 0.034 1.141 180MeOH O2 539 1.211 0.067 1.167 180MeOH H3 540 1.201 0.092 1.263 181MeOH Me1 541 1.539 1.537 0.673 181MeOH O2 542 1.452 1.446 0.724 181MeOH H3 543 1.387 1.413 0.655 182MeOH Me1 544 1.885 0.831 0.466 182MeOH O2 545 1.775 0.907 0.446 182MeOH H3 546 1.807 0.993 0.405 183MeOH Me1 547 1.830 1.157 0.185 183MeOH O2 548 1.857 1.129 0.315 183MeOH H3 549 1.939 1.185 0.327 184MeOH Me1 550 1.157 1.709 2.007 184MeOH O2 551 1.143 1.741 1.875 184MeOH H3 552 1.050 1.775 1.865 185MeOH Me1 553 1.727 0.421 -0.078 185MeOH O2 554 1.655 0.492 0.012 185MeOH H3 555 1.690 0.453 0.098 186MeOH Me1 556 1.769 1.177 2.098 186MeOH O2 557 1.802 1.045 2.100 186MeOH H3 558 1.756 1.010 2.182 187MeOH Me1 559 2.069 0.135 1.510 187MeOH O2 560 2.040 0.198 1.393 187MeOH H3 561 2.111 0.269 1.392 188MeOH Me1 562 2.372 2.122 0.336 188MeOH O2 563 2.388 2.257 0.330 188MeOH H3 564 2.484 2.282 0.325 189MeOH Me1 565 0.780 1.274 0.154 189MeOH O2 566 0.645 1.257 0.155 189MeOH H3 567 0.617 1.216 0.241 190MeOH Me1 568 0.314 1.399 1.030 190MeOH O2 569 0.221 1.423 1.126 190MeOH H3 570 0.250 1.473 1.208 191MeOH Me1 571 1.087 1.424 2.280 191MeOH O2 572 1.059 1.557 2.276 191MeOH H3 573 1.139 1.603 2.314 192MeOH Me1 574 1.217 0.449 1.575 192MeOH O2 575 1.211 0.315 1.595 192MeOH H3 576 1.181 0.299 1.689 193MeOH Me1 577 2.183 2.295 2.077 193MeOH O2 578 2.233 2.186 2.014 193MeOH H3 579 2.168 2.110 2.011 194MeOH Me1 580 1.911 0.838 0.875 194MeOH O2 581 2.037 0.855 0.924 194MeOH H3 582 2.062 0.949 0.903 195MeOH Me1 583 2.231 1.654 2.338 195MeOH O2 584 2.116 1.726 2.340 195MeOH H3 585 2.041 1.678 2.293 196MeOH Me1 586 1.038 2.265 0.961 196MeOH O2 587 1.000 2.282 1.090 196MeOH H3 588 1.071 2.339 1.131 197MeOH Me1 589 0.715 2.173 1.222 197MeOH O2 590 0.783 2.290 1.236 197MeOH H3 591 0.865 2.295 1.180 198MeOH Me1 592 1.679 0.212 1.909 198MeOH O2 593 1.773 0.181 2.002 198MeOH H3 594 1.865 0.204 1.971 199MeOH Me1 595 0.949 0.736 1.664 199MeOH O2 596 0.957 0.790 1.540 199MeOH H3 597 0.864 0.810 1.508 200MeOH Me1 598 4.715 1.187 1.842 200MeOH O2 599 4.632 1.085 1.807 200MeOH H3 600 4.556 1.127 1.757 201MeOH Me1 601 2.348 0.239 2.095 201MeOH O2 602 2.222 0.262 2.141 201MeOH H3 603 2.229 0.250 2.240 202MeOH Me1 604 1.747 0.144 1.217 202MeOH O2 605 1.778 0.157 1.349 202MeOH H3 606 1.877 0.153 1.359 203MeOH Me1 607 1.434 0.221 2.335 203MeOH O2 608 1.490 0.102 2.366 203MeOH H3 609 1.585 0.094 2.335 204MeOH Me1 610 0.259 1.542 1.447 204MeOH O2 611 0.344 1.500 1.350 204MeOH H3 612 0.434 1.482 1.388 205MeOH Me1 613 0.661 2.156 0.835 205MeOH O2 614 0.637 2.257 0.747 205MeOH H3 615 0.681 2.223 0.664 206MeOH Me1 616 4.724 1.704 0.460 206MeOH O2 617 4.597 1.725 0.417 206MeOH H3 618 4.578 1.664 0.340 207MeOH Me1 619 0.344 0.460 1.635 207MeOH O2 620 0.318 0.351 1.558 207MeOH H3 621 0.401 0.350 1.501 208MeOH Me1 622 2.006 0.158 0.845 208MeOH O2 623 1.905 0.162 0.754 208MeOH H3 624 1.860 0.250 0.738 209MeOH Me1 625 1.076 1.488 0.292 209MeOH O2 626 1.120 1.373 0.352 209MeOH H3 627 1.185 1.408 0.419 210MeOH Me1 628 0.764 0.261 2.177 210MeOH O2 629 0.640 0.206 2.167 210MeOH H3 630 0.643 0.122 2.113 211MeOH Me1 631 4.599 0.702 1.484 211MeOH O2 632 4.591 0.691 1.348 211MeOH H3 633 4.573 0.782 1.313 212MeOH Me1 634 0.032 2.136 0.765 212MeOH O2 635 0.076 2.092 0.886 212MeOH H3 636 0.117 2.003 0.866 213MeOH Me1 637 1.873 0.886 1.264 213MeOH O2 638 1.992 0.826 1.290 213MeOH H3 639 2.065 0.876 1.243 214MeOH Me1 640 0.101 2.416 1.101 214MeOH O2 641 0.002 2.323 1.095 214MeOH H3 642 0.019 2.279 1.007 215MeOH Me1 643 1.887 1.506 1.267 215MeOH O2 644 1.798 1.607 1.250 215MeOH H3 645 1.814 1.641 1.157 216MeOH Me1 646 1.876 1.174 1.545 216MeOH O2 647 1.994 1.159 1.611 216MeOH H3 648 1.963 1.124 1.700⌨️ 快捷键说明
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