📄 conf.gro
字号:
145MeOH H3 435 1.001 1.061 0.894 0.0470 -1.0508 0.8626 146MeOH Me1 436 0.346 1.439 0.478 -0.3602 0.2613 0.5386 146MeOH O2 437 0.419 1.554 0.475 0.0008 0.0096 -0.4049 146MeOH H3 438 0.454 1.566 0.382 -1.7986 -0.4219 -1.1731 147MeOH Me1 439 1.150 0.186 0.519 0.5354 0.2855 -0.3395 147MeOH O2 440 1.157 0.312 0.468 0.5012 0.1522 -0.6739 147MeOH H3 441 1.102 0.367 0.530 -3.6315 -0.0199 -3.7508 148MeOH Me1 442 0.665 1.709 0.252 0.1274 0.2213 -0.1121 148MeOH O2 443 0.535 1.705 0.291 0.3010 0.1838 0.4773 148MeOH H3 444 0.497 1.798 0.285 1.1449 0.4538 -2.5324 149MeOH Me1 445 1.543 2.099 1.836 -0.3363 0.1812 -0.0371 149MeOH O2 446 1.494 2.225 1.852 0.1156 0.4265 -0.5430 149MeOH H3 447 1.553 2.278 1.913 2.7398 -2.4762 -0.3180 150MeOH Me1 448 1.184 2.087 1.940 0.2707 -0.0939 -0.0101 150MeOH O2 449 1.236 2.213 1.935 -0.0374 0.0372 0.1193 150MeOH H3 450 1.326 2.201 1.893 0.1907 -1.4440 0.9750 151MeOH Me1 451 0.798 0.522 2.118 0.4544 0.4281 0.1223 151MeOH O2 452 0.829 0.560 2.245 0.0853 0.9021 0.0725 151MeOH H3 453 0.917 0.524 2.275 -0.1784 0.2429 0.0861 152MeOH Me1 454 0.691 1.536 2.140 -0.1767 -0.5612 0.2919 152MeOH O2 455 0.716 1.575 2.268 -0.1615 0.3915 0.0077 152MeOH H3 456 0.811 1.552 2.289 0.1921 0.0296 -1.8383 153MeOH Me1 457 1.190 1.831 1.530 -0.2244 0.3236 0.9581 153MeOH O2 458 1.163 1.725 1.610 -0.1534 0.0707 0.6434 153MeOH H3 459 1.240 1.671 1.643 -1.5918 -2.7577 -0.2223 154MeOH Me1 460 1.310 0.796 1.357 0.0915 0.1469 0.1273 154MeOH O2 461 1.269 0.802 1.487 0.1751 0.8156 0.1251 154MeOH H3 462 1.189 0.744 1.495 1.3476 -0.9496 -0.4218 155MeOH Me1 463 0.646 0.478 1.409 0.0391 -0.3238 -0.3434 155MeOH O2 464 0.609 0.348 1.423 -0.0000 -0.3201 -0.4113 155MeOH H3 465 0.684 0.288 1.396 0.3210 0.0907 -0.4489 156MeOH Me1 466 0.744 1.499 1.009 -0.3720 0.1994 0.3451 156MeOH O2 467 0.722 1.600 0.920 0.1774 -0.5404 -0.6478 156MeOH H3 468 0.639 1.577 0.870 -1.5683 -0.6991 2.0849 157MeOH Me1 469 1.525 1.890 0.984 -0.0263 0.1159 0.5004 157MeOH O2 470 1.389 1.881 0.991 -0.0572 0.0025 -0.1655 157MeOH H3 471 1.366 1.785 1.000 -1.1673 -0.2995 -4.3143 158MeOH Me1 472 0.083 0.259 1.693 1.0779 -0.0113 0.2905 158MeOH O2 473 0.116 0.362 1.610 -0.0022 -0.0884 -0.2581 158MeOH H3 474 0.216 0.355 1.610 0.1571 1.5473 0.4535 159MeOH Me1 475 1.784 0.075 1.878 -0.0783 -0.4760 0.3140 159MeOH O2 476 1.703 -0.013 1.943 0.0946 -0.5479 0.4334 159MeOH H3 477 1.736 -0.041 2.033 -1.1278 0.8634 1.3587 160MeOH Me1 478 1.170 0.461 2.256 -0.6251 0.1791 -0.2697 160MeOH O2 479 1.043 0.432 2.295 -0.4659 -0.3291 -0.1236 160MeOH H3 480 1.042 0.375 2.377 -2.3694 -1.6983 -1.0107 161MeOH Me1 481 1.302 1.690 -0.033 0.4463 -0.8565 -0.5371 161MeOH O2 482 1.283 1.561 0.005 0.1828 -0.4127 0.8852 161MeOH H3 483 1.350 1.534 0.075 0.3418 0.9449 1.2779 162MeOH Me1 484 0.896 0.281 0.915 -0.7595 -0.4074 0.3897 162MeOH O2 485 0.823 0.318 0.806 0.1088 -0.6532 -0.2843 162MeOH H3 486 0.746 0.373 0.839 -0.2522 -0.6949 -1.0229 163MeOH Me1 487 1.836 1.804 1.756 0.3823 0.1202 0.2224 163MeOH O2 488 1.869 1.682 1.806 -0.2577 -0.0285 0.2936 163MeOH H3 489 1.968 1.692 1.818 -0.2294 -0.0992 0.1117 164MeOH Me1 490 0.731 0.778 0.944 -0.8987 -0.1026 0.5145 164MeOH O2 491 0.828 0.849 1.007 -0.5490 -0.4126 0.3288 164MeOH H3 492 0.834 0.937 0.960 -1.2876 0.0125 0.9964 165MeOH Me1 493 0.508 1.685 1.840 -0.1277 0.2528 -0.0370 165MeOH O2 494 0.439 1.693 1.724 0.0972 -0.6202 -0.2425 165MeOH H3 495 0.498 1.710 1.645 -0.3785 1.4011 -0.2295 166MeOH Me1 496 1.076 1.033 1.578 -0.2640 0.0393 0.0802 166MeOH O2 497 1.206 1.074 1.569 -0.2157 -0.0852 0.2131 166MeOH H3 498 1.266 0.996 1.552 -1.8787 -1.3112 -0.3299 167MeOH Me1 499 1.250 1.107 2.428 0.1758 -0.1366 0.2105 167MeOH O2 500 1.250 1.018 2.324 -0.1489 0.7145 -0.5301 167MeOH H3 501 1.154 1.007 2.297 -0.0998 -0.9143 -0.1204 168MeOH Me1 502 0.202 2.259 0.132 0.2505 0.1227 -0.3239 168MeOH O2 503 0.206 2.366 0.216 0.3977 -0.0581 -0.1023 168MeOH H3 504 0.174 2.334 0.306 -1.8038 0.7199 -0.5409 169MeOH Me1 505 0.200 1.424 0.116 0.3895 0.1801 0.1794 169MeOH O2 506 0.187 1.323 0.206 0.0842 0.1369 0.0877 169MeOH H3 507 0.114 1.361 0.263 -0.9522 0.5295 -1.4631 170MeOH Me1 508 1.564 1.959 1.319 0.2245 1.0517 0.3437 170MeOH O2 509 1.699 1.964 1.297 0.1761 0.3141 -0.1693 170MeOH H3 510 1.720 1.869 1.274 0.9015 -0.0778 1.9202 171MeOH Me1 511 2.064 1.052 1.282 0.1872 0.0876 -0.1509 171MeOH O2 512 1.979 0.975 1.355 0.6779 -0.3470 -0.0280 171MeOH H3 513 2.034 0.946 1.433 1.9963 0.3299 -0.6740 172MeOH Me1 514 1.996 2.290 2.242 -0.3395 -0.4212 0.2013 172MeOH O2 515 1.875 2.321 2.186 0.1309 0.0514 -0.5740 172MeOH H3 516 1.818 2.367 2.254 -0.6039 2.0804 -2.4560 173MeOH Me1 517 1.519 2.414 0.336 0.1059 -0.4513 -0.0595 173MeOH O2 518 1.433 2.309 0.341 -0.2766 -0.1222 0.2770 173MeOH H3 519 1.430 2.245 0.264 -2.7202 -0.4544 0.5423 174MeOH Me1 520 1.175 1.333 0.337 -0.3164 -0.2096 -0.6526 174MeOH O2 521 1.061 1.405 0.320 -0.4703 -0.2011 0.3235 174MeOH H3 522 1.095 1.498 0.306 2.4263 -1.4759 -2.2186 175MeOH Me1 523 1.263 0.859 0.406 0.1527 -0.1151 -0.1094 175MeOH O2 524 1.389 0.876 0.453 -0.0222 0.5826 0.1288 175MeOH H3 525 1.455 0.896 0.380 -0.9326 1.1852 -0.5382 176MeOH Me1 526 0.661 2.324 1.746 -0.2544 -0.2024 -0.5005 176MeOH O2 527 0.679 2.202 1.805 0.2594 -0.0472 -0.3338 176MeOH H3 528 0.587 2.166 1.821 0.0295 1.2547 1.5650 177MeOH Me1 529 1.555 0.706 1.678 -0.2041 -0.6331 -0.1219 177MeOH O2 530 1.426 0.745 1.698 0.0528 0.2443 -0.1316 177MeOH H3 531 1.378 0.731 1.611 -0.9288 0.0021 0.4475 178MeOH Me1 532 1.956 1.193 0.343 -0.1280 -0.4114 0.0053 178MeOH O2 533 1.895 1.161 0.461 0.3878 0.5261 0.5347 178MeOH H3 534 1.944 1.088 0.508 0.3049 -0.7476 -1.2703 179MeOH Me1 535 1.449 0.294 0.719 -0.8057 0.4612 -0.1056 179MeOH O2 536 1.550 0.323 0.806 -0.6348 -0.1625 -0.0875 179MeOH H3 537 1.507 0.379 0.877 1.7644 -0.4226 1.7063 180MeOH Me1 538 1.465 0.153 1.187 -0.1273 -0.2214 -0.4092 180MeOH O2 539 1.341 0.101 1.207 -0.5385 0.7000 -0.5564 180MeOH H3 540 1.321 0.122 1.303 -0.4513 -1.1593 -0.0985 181MeOH Me1 541 1.668 1.485 0.594 0.1549 0.3382 -0.0306 181MeOH O2 542 1.619 1.399 0.687 0.2522 -0.2158 -0.4820 181MeOH H3 543 1.539 1.350 0.651 -1.2259 0.7513 1.2574 182MeOH Me1 544 1.660 0.753 0.355 -0.3368 -0.0643 0.4344 182MeOH O2 545 1.614 0.869 0.302 0.3953 0.1361 0.2300 182MeOH H3 546 1.677 0.901 0.231 1.1164 0.2576 0.9096 183MeOH Me1 547 1.750 0.969 -0.002 -0.2123 -0.2399 0.0052 183MeOH O2 548 1.799 0.948 0.123 0.6793 0.8533 -0.1482 183MeOH H3 549 1.899 0.936 0.120 0.6837 0.0143 1.7570 184MeOH Me1 550 1.115 1.622 1.973 0.5752 -0.5004 0.3407 184MeOH O2 551 1.128 1.756 1.996 0.2338 -0.3645 -0.2373 184MeOH H3 552 1.033 1.785 1.990 0.1266 -0.1875 1.8172 185MeOH Me1 553 1.846 0.614 0.064 -0.0197 -0.4792 0.0334 185MeOH O2 554 1.891 0.511 0.140 0.9174 -0.3632 -0.3447 185MeOH H3 555 1.812 0.460 0.174 0.6682 -0.2952 -0.8151 186MeOH Me1 556 1.524 1.010 1.996 -0.3787 0.3539 0.5708 186MeOH O2 557 1.548 0.878 2.020 0.8093 0.4841 0.1353 186MeOH H3 558 1.483 0.847 2.089 1.2338 1.2915 0.9129 187MeOH Me1 559 2.044 0.094 1.575 -0.1793 0.6001 0.2646 187MeOH O2 560 2.062 0.159 1.457 -0.4245 0.4558 0.1448 187MeOH H3 561 2.131 0.232 1.464 -3.1867 3.9010 -3.7566 188MeOH Me1 562 2.316 2.175 0.427 0.2574 -0.0802 0.2714 188MeOH O2 563 2.375 2.296 0.406 -0.0888 0.1202 0.4603 188MeOH H3 564 2.302 2.363 0.394 -1.0500 -1.2288 -1.9377 189MeOH Me1 565 0.676 1.199 0.058 0.6105 -0.0697 0.0454 189MeOH O2 566 0.563 1.138 0.014 0.4120 0.6146 -0.4093 189MeOH H3 567 0.501 1.140 0.092 2.4637 0.1108 1.3335 190MeOH Me1 568 0.379 1.388 1.014 0.9225 0.6921 0.3044 190MeOH O2 569 0.292 1.422 1.113 0.3718 0.5826 -0.1426 190MeOH H3 570 0.343 1.443 1.196 0.4963 0.9290 -0.3074 191MeOH Me1 571 0.999 1.367 2.328 -0.5831 0.1174 -0.1262 191MeOH O2 572 0.980 1.502 2.320 -0.1102 0.1499 -0.8545 191MeOH H3 573 1.069 1.546 2.333 -0.3747 0.3548 0.4686 192MeOH Me1 574 1.290 0.461 1.592 0.3082 0.0698 -0.2429 192MeOH O2 575 1.266 0.331 1.625 -0.3151 0.0009 -0.9267 192MeOH H3 576 1.177 0.335 1.671 -0.5343 -3.4815 -0.8077 193MeOH Me1 577 2.161 2.210 1.937 -1.1429 -0.1591 -0.3326 193MeOH O2 578 2.173 2.075 1.945 -0.4965 -0.1025 -0.3539 193MeOH H3 579 2.084 2.038 1.969 -0.5676 1.0043 1.1995 194MeOH Me1 580 1.699 0.705 0.864 0.6144 -0.1811 0.0892 194MeOH O2 581 1.791 0.700 0.964 0.0426 -0.2221 0.6229 194MeOH H3 582 1.829 0.792 0.966 -1.0126 0.4869 -3.2787 195MeOH Me1 583 2.016 1.702 2.207 0.2676 0.1702 -0.8090 195MeOH O2 584 1.915 1.730 2.121 -0.4681 -0.0993 -0.0449 195MeOH H3 585 1.918 1.647 2.065 3.0861 0.5265 -0.9909 196MeOH Me1 586 1.223 0.083 0.889 0.4427 -0.8781 0.1598 196MeOH O2 587 1.172 0.094 1.015 0.3079 -0.3310 0.0617 196MeOH H3 588 1.246 0.070 1.078 1.3110 -1.9286 -1.5948 197MeOH Me1 589 0.873 2.276 1.115 0.3361 -0.0261 -0.1060 197MeOH O2 590 0.945 2.385 1.151 0.0934 0.0770 0.0678 197MeOH H3 591 1.027 2.385 1.094 0.7136 -1.0407 0.9293 198MeOH Me1 592 1.650 0.395 2.042 0.1659 0.4102 1.0420 198MeOH O2 593 1.750 0.378 2.132 0.4560 -0.0817 0.6319 198MeOH H3 594 1.834 0.378 2.079 0.7399 -0.7330 1.0524 199MeOH Me1 595 0.997 0.610 1.714 0.6843 -0.0875 0.1024 199MeOH O2 596 1.009 0.678 1.596 0.2519 -0.3856 -0.1154 199MeOH H3 597 0.927 0.734 1.593 1.1090 0.9276 0.2500 200MeOH Me1 598 0.159 1.061 1.678 -0.1284 0.3703 -0.1567 200MeOH O2 599 0.235 1.053 1.566 0.2481 -0.3841 0.1438 200MeOH H3 600 0.209 1.116 1.493 0.9621 -1.5520 -1.1585 201MeOH Me1 601 2.378 0.347 2.037 -0.2522 -0.4227 -0.2929 201MeOH O2 602 2.274 0.300 2.111 -0.1066 -0.7222 -0.2761 201MeOH H3 603 2.325 0.244 2.177 -2.1940 -0.8563 1.3314 202MeOH Me1 604 1.820 0.240 1.239 -0.6939 0.0909 -0.0470 202MeOH O2 605 1.832 0.231 1.374 -0.3774 0.2040 -0.0689 202MeOH H3 606 1.912 0.174 1.394 -2.3676 -2.2580 1.4116 203MeOH Me1 607 1.421 0.228 2.410 -0.0216 0.1861 0.5156 203MeOH O2 608 1.470 0.137 2.322 0.4786 0.4818 0.4852 203MeOH H3 609 1.562 0.158 2.287 0.1552 -0.0893 -0.7590 204MeOH Me1 610 0.318 1.597 1.408 -0.1053 0.0605 0.3645 204MeOH O2 611 0.357 1.474 1.366 -0.2018 0.0469 0.3147 204MeOH H3 612 0.442 1.441 1.406 -1.4846 -1.3033 2.1010 205MeOH Me1 613 0.420 2.144 0.890 -0.5949 0.0014 -0.2281 205MeOH O2 614 0.453 2.126 0.760 -0.7396 -0.3409 -0.2177 205MeOH H3 615 0.528 2.191 0.745 0.4209 -1.1626 1.7408 206MeOH Me1 616 0.005 1.749 0.285 0.3653 0.0547 -0.2391 206MeOH O2 617 0.058 1.872 0.259 -0.3065 0.3631 -0.1687 206MeOH H3 618 0.000 1.912 0.188 -0.4543 1.2062 0.4134 207MeOH Me1 619 0.457 0.336 1.726 0.0625 0.0259 0.0646 207MeOH O2 620 0.380 0.346 1.614 0.0641 0.2163 0.0802 207MeOH H3 621 0.442 0.367 1.538 -0.1585 -1.6711 -0.6659 208MeOH Me1 622 1.869 0.266 0.837 0.0661 0.4074 -0.0768 208MeOH O2 623 1.797 0.220 0.732 0.0055 -0.4702 0.3405 208MeOH H3 624 1.699 0.238 0.745 0.1459 -0.2419 1.0804 209MeOH Me1 625 1.071 1.747 0.315 -0.3634 0.2134 0.1570 209MeOH O2 626 1.147 1.645 0.266 -0.1299 0.4341 0.0584 209MeOH H3 627 1.234 1.675 0.228 -0.8945 2.4492 -0.2345 210MeOH Me1 628 0.824 0.205 2.292 -0.3601 0.4955 0.2500 210MeOH O2 629 0.756 0.178 2.178 0.4357 0.1039 -0.1380 210MeOH H3 630 0.799 0.093 2.145 1.8000 -0.2265 2.2483 211MeOH Me1 631 0.026 0.812 1.405 0.0132 -0.5764 -0.2784 211MeOH O2 632 0.047 0.762 1.280 -0.2992 -0.3752 -0.4125 211MeOH H3 633 -0.032 0.789 1.225 0.1530 1.4583 -0.2314 212MeOH Me1 634 0.143 1.891 0.703 -0.2765 0.0541 -0.1174 212MeOH O2 635 0.079 1.940 0.813 -0.0905 -0.1157 0.0671 212MeOH H3 636 0.107 1.899 0.899 0.3207 0.7602 0.3603 213MeOH Me1 637 1.655 0.934 1.277 0.1529 -0.2342 0.1740 213MeOH O2 638 1.746 0.873 1.358 -0.1524 -0.3261 0.4482 213MeOH H3 639 1.827 0.930 1.361 0.2865 -0.9801 1.2999 214MeOH Me1 640 0.086 2.282 0.975 1.1934 0.1688 0.1377 214MeOH O2 641 0.045 2.156 1.006 0.3009 0.2934 -0.5001 214MeOH H3 642 0.057 2.100 0.924 0.6836 0.0237 -0.2629 215MeOH Me1 643 1.688 1.620 1.296 -0.0155 -0.2486 -0.2554 215MeOH O2 644 1.778 1.714 1.256 0.0044 -0.1835 -0.0567 215MeOH H3 645 1.806 1.695 1.161 -2.4357 -0.2018 -0.8487 216MeOH Me1 646 1.738 1.025 1.652 -0.3007 0.2770 -0.2342 216MeOH O2 647 1.858 0.976 1.694 -0.1938 0.6109 -0.1461 216MeOH H3 648 1.836 0.929 1.779 2.2323 0.5622 0.5198 2.36191 2.36191 2.36191⌨️ 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