📄 conf.gro
字号:
73MeOH Me1 217 1.163 1.819 0.773 0.6604 -0.3262 -0.4982 73MeOH O2 218 1.098 1.703 0.802 0.0260 0.2726 0.5296 73MeOH H3 219 1.018 1.749 0.842 -1.1697 0.0510 -1.4964 74MeOH Me1 220 2.050 0.384 1.895 -0.2341 -0.0474 0.0546 74MeOH O2 221 2.016 0.368 2.026 -0.4170 -0.1297 -0.0042 74MeOH H3 222 2.100 0.340 2.072 -0.4506 0.5506 0.4995 75MeOH Me1 223 0.186 0.328 0.253 -0.0199 0.2624 -0.4591 75MeOH O2 224 0.207 0.257 0.139 -0.5095 -0.1720 -0.2808 75MeOH H3 225 0.224 0.166 0.176 -1.4552 -0.2619 -0.0281 76MeOH Me1 226 0.826 1.478 0.585 0.1955 -0.6831 0.5407 76MeOH O2 227 0.787 1.423 0.468 0.3588 0.3660 -0.0230 76MeOH H3 228 0.865 1.370 0.434 -0.1350 0.4515 -1.3540 77MeOH Me1 229 1.351 1.608 1.233 -0.1335 -0.5718 0.5483 77MeOH O2 230 1.361 1.612 1.098 -0.3027 0.1857 0.5561 77MeOH H3 231 1.406 1.527 1.072 -1.4709 -0.4135 0.4452 78MeOH Me1 232 0.442 1.049 1.216 -0.0143 0.0735 -0.2719 78MeOH O2 233 0.333 1.107 1.159 -0.0585 -0.3216 -0.5952 78MeOH H3 234 0.318 1.072 1.067 -1.2468 -3.2206 0.5695 79MeOH Me1 235 0.514 -0.083 0.430 0.4107 0.1953 0.4603 79MeOH O2 236 0.509 0.010 0.330 0.3280 -0.1838 0.1072 79MeOH H3 237 0.473 0.089 0.379 -0.3420 -1.2584 1.4216 80MeOH Me1 238 1.835 2.025 2.040 -0.5109 -0.3568 -0.3184 80MeOH O2 239 1.950 1.964 2.001 0.4185 1.0431 0.1785 80MeOH H3 240 1.932 1.872 2.035 -0.3009 2.1678 3.1545 81MeOH Me1 241 0.539 1.223 0.645 0.3822 -0.5026 0.1695 81MeOH O2 242 0.605 1.218 0.527 0.1886 0.0421 0.0337 81MeOH H3 243 0.659 1.299 0.505 0.6404 0.5121 2.6134 82MeOH Me1 244 0.544 1.735 1.161 -0.5949 -0.5280 -0.5255 82MeOH O2 245 0.424 1.798 1.155 -0.3757 -0.0529 -0.0024 82MeOH H3 246 0.416 1.868 1.226 -1.0720 -0.0008 -0.1236 83MeOH Me1 247 0.526 0.487 0.939 -0.5689 -0.0252 -0.0757 83MeOH O2 248 0.622 0.470 0.845 -0.3944 0.6959 -0.0330 83MeOH H3 249 0.599 0.520 0.762 -1.5810 1.9547 1.0041 84MeOH Me1 250 0.439 0.274 2.090 0.1659 0.5399 0.6711 84MeOH O2 251 0.531 0.220 2.004 -0.4301 0.6907 -0.0736 84MeOH H3 252 0.617 0.232 2.053 -0.0391 -2.3133 0.1403 85MeOH Me1 253 0.807 2.325 0.736 -0.2787 -0.2522 -0.1074 85MeOH O2 254 0.681 2.274 0.731 -0.2086 -0.4636 0.2368 85MeOH H3 255 0.681 2.222 0.645 -0.3764 -0.8997 0.4974 86MeOH Me1 256 1.270 0.678 1.967 0.1786 0.2621 -0.3673 86MeOH O2 257 1.256 0.775 1.873 0.5404 0.3315 -0.3523 86MeOH H3 258 1.336 0.772 1.814 0.9744 0.4829 0.2210 87MeOH Me1 259 0.501 0.131 1.039 -0.3398 0.0290 0.1140 87MeOH O2 260 0.367 0.125 1.021 -0.1941 0.2379 -1.1315 87MeOH H3 261 0.351 0.162 0.929 -1.0682 -0.6024 -1.3417 88MeOH Me1 262 1.426 0.727 2.317 -0.3698 0.0429 0.2879 88MeOH O2 263 1.402 0.832 2.234 -0.3682 0.2570 0.5603 88MeOH H3 264 1.349 0.909 2.269 -1.3703 1.1629 -2.6649 89MeOH Me1 265 2.199 1.080 0.076 -0.1934 -0.0955 -0.8126 89MeOH O2 266 2.189 0.954 0.124 0.4506 0.1266 -0.0748 89MeOH H3 267 2.283 0.921 0.140 0.6789 1.3705 1.3543 90MeOH Me1 268 0.234 0.635 2.307 -0.1047 -0.8807 0.5976 90MeOH O2 269 0.112 0.681 2.345 0.0096 -0.1302 0.0772 90MeOH H3 270 0.070 0.701 2.256 -2.0102 -1.1062 0.7564 91MeOH Me1 271 2.145 1.175 1.646 -0.2695 0.0074 0.3012 91MeOH O2 272 2.019 1.172 1.594 -0.0218 -0.5941 -0.2602 91MeOH H3 273 1.968 1.088 1.613 1.9783 -1.9152 -0.3921 92MeOH Me1 274 1.620 0.329 1.622 0.3050 0.2556 0.4018 92MeOH O2 275 1.614 0.370 1.492 0.3749 -0.3643 0.1999 92MeOH H3 276 1.706 0.341 1.468 0.6057 -0.2073 0.8747 93MeOH Me1 277 1.122 1.044 1.139 -0.0951 0.0106 -0.3566 93MeOH O2 278 1.116 1.052 1.003 0.4923 -0.2064 -0.3943 93MeOH H3 279 1.200 1.021 0.957 0.9264 -1.4072 1.1144 94MeOH Me1 280 1.069 0.665 1.062 -0.1483 0.5195 -0.2626 94MeOH O2 281 0.970 0.683 1.154 -0.0341 0.4079 -0.1178 94MeOH H3 282 0.905 0.747 1.112 -0.4705 -1.2249 -2.0982 95MeOH Me1 283 1.483 1.768 2.075 0.0092 -0.2368 -0.0428 95MeOH O2 284 1.393 1.759 1.974 0.2188 -0.0035 -0.2504 95MeOH H3 285 1.303 1.759 2.019 0.8847 0.9292 1.1609 96MeOH Me1 286 0.715 2.083 0.151 -0.2275 0.2525 -0.3832 96MeOH O2 287 0.795 2.014 0.067 -0.4071 -0.6419 0.1611 96MeOH H3 288 0.739 1.954 0.010 -1.4123 -0.5432 1.0287 97MeOH Me1 289 0.895 0.865 0.427 -0.0819 -0.2544 -0.3825 97MeOH O2 290 0.943 0.773 0.339 -0.2518 -0.2617 -0.4686 97MeOH H3 291 0.877 0.752 0.267 -0.8061 -3.1853 0.7540 98MeOH Me1 292 2.355 0.992 0.664 -0.2764 0.2050 0.0462 98MeOH O2 293 2.269 1.004 0.768 0.5119 -0.3013 0.7682 98MeOH H3 294 2.313 1.052 0.844 0.7173 1.8420 -0.6177 99MeOH Me1 295 2.167 1.582 1.779 0.6051 0.0949 -0.2474 99MeOH O2 296 2.123 1.693 1.843 0.2905 0.1468 -0.5513 99MeOH H3 297 2.210 1.738 1.863 0.6752 -1.2155 1.1020 100MeOH Me1 298 2.175 0.819 1.678 0.0620 0.1572 0.1320 100MeOH O2 299 2.088 0.869 1.587 0.3805 0.8104 0.1833 100MeOH H3 300 1.999 0.829 1.608 0.5828 0.5912 0.6315 101MeOH Me1 301 0.969 0.195 1.754 -0.3061 -0.0143 0.5102 101MeOH O2 302 1.080 0.254 1.805 0.0398 -0.4106 0.2240 101MeOH H3 303 1.096 0.203 1.889 0.9816 -0.4139 0.0592 102MeOH Me1 304 2.424 1.864 1.877 0.3555 0.0668 0.3297 102MeOH O2 305 2.317 1.873 1.961 0.1569 -0.9568 0.1934 102MeOH H3 306 2.278 1.959 1.929 1.7177 -0.2679 0.0502 103MeOH Me1 307 0.825 1.260 1.249 -0.0532 -0.4633 0.2380 103MeOH O2 308 0.895 1.342 1.331 0.0952 -0.2592 -0.0955 103MeOH H3 309 0.990 1.314 1.345 0.0415 -0.7305 -0.6265 104MeOH Me1 310 2.137 0.218 0.337 -0.2254 -0.1554 0.5615 104MeOH O2 311 2.161 0.085 0.356 0.4385 -0.0165 0.7133 104MeOH H3 312 2.073 0.038 0.366 1.5658 -2.0667 1.5947 105MeOH Me1 313 1.471 1.991 0.194 0.2568 0.6331 -0.2107 105MeOH O2 314 1.567 1.921 0.258 -0.2416 -0.1504 -0.3141 105MeOH H3 315 1.565 1.950 0.354 0.2785 -1.3149 0.0794 106MeOH Me1 316 2.209 0.689 2.091 0.1702 0.7167 0.5485 106MeOH O2 317 2.329 0.748 2.120 0.2786 0.7721 -0.0057 106MeOH H3 318 2.353 0.830 2.068 0.4581 -0.1517 -1.4467 107MeOH Me1 319 0.231 1.120 2.241 0.2235 -0.1746 -0.4123 107MeOH O2 320 0.232 1.160 2.111 0.1116 -0.0521 -0.3753 107MeOH H3 321 0.294 1.238 2.107 2.4408 -1.4561 3.0105 108MeOH Me1 322 0.660 0.855 1.881 0.0524 0.2974 -0.1889 108MeOH O2 323 0.653 0.843 1.746 0.1924 0.0931 -0.1789 108MeOH H3 324 0.563 0.861 1.707 -1.0126 -1.3100 1.8235 109MeOH Me1 325 1.107 1.993 -0.047 -0.1776 0.1942 0.3163 109MeOH O2 326 1.056 2.002 0.079 0.2011 0.3440 0.4603 109MeOH H3 327 0.956 2.002 0.077 0.1040 -1.3918 2.2962 110MeOH Me1 328 1.000 0.433 1.340 -0.0102 -0.1132 0.6355 110MeOH O2 329 1.062 0.554 1.350 -0.6414 0.2515 0.2036 110MeOH H3 330 1.028 0.602 1.269 3.9154 -1.3766 -3.1168 111MeOH Me1 331 2.095 1.805 1.254 -0.3196 -0.2036 0.0179 111MeOH O2 332 2.021 1.791 1.366 0.0480 0.6180 0.3744 111MeOH H3 333 1.936 1.745 1.340 -0.5390 1.0344 1.4783 112MeOH Me1 334 0.154 0.147 1.304 0.4856 -0.1248 -0.3302 112MeOH O2 335 0.240 0.227 1.235 0.6790 -0.0562 -0.0117 112MeOH H3 336 0.273 0.176 1.155 -0.3975 -0.4295 -0.2291 113MeOH Me1 337 0.676 0.821 0.123 0.6201 -0.1008 0.3617 113MeOH O2 338 0.769 0.723 0.104 0.0481 -0.4716 -0.6123 113MeOH H3 339 0.758 0.694 0.009 -2.5346 -1.8772 0.0273 114MeOH Me1 340 1.795 2.260 1.009 -0.8489 0.2749 0.5316 114MeOH O2 341 1.864 2.343 1.092 -0.2447 0.3804 -0.0654 114MeOH H3 342 1.879 2.280 1.168 -2.7801 -1.0028 -0.5971 115MeOH Me1 343 0.378 0.250 0.665 -0.7760 0.0046 -0.6635 115MeOH O2 344 0.361 0.115 0.654 0.4015 -0.1850 -0.3089 115MeOH H3 345 0.265 0.109 0.629 0.0070 -0.3838 1.1553 116MeOH Me1 346 0.396 2.114 1.244 0.3176 -0.2769 0.0736 116MeOH O2 347 0.378 1.997 1.313 -0.3313 0.0868 0.5271 116MeOH H3 348 0.339 2.011 1.404 0.7986 1.5503 0.8232 117MeOH Me1 349 1.436 2.142 0.672 -0.0102 -0.2264 -0.2065 117MeOH O2 350 1.461 2.131 0.539 0.2851 -0.0869 -0.1633 117MeOH H3 351 1.457 2.222 0.499 0.6178 -0.1107 -0.2524 118MeOH Me1 352 1.370 1.388 2.115 -0.3141 0.4184 -0.0478 118MeOH O2 353 1.494 1.387 2.059 -0.4072 0.0300 -0.2507 118MeOH H3 354 1.489 1.361 1.963 0.0419 1.7636 -0.7796 119MeOH Me1 355 2.101 1.943 0.125 -0.0628 0.0779 0.1068 119MeOH O2 356 2.226 1.988 0.099 0.0776 -0.3719 0.0112 119MeOH H3 357 2.268 1.950 0.016 0.4956 0.3633 -0.1211 120MeOH Me1 358 0.333 0.577 1.246 -0.3918 0.1964 -0.0172 120MeOH O2 359 0.198 0.563 1.230 -0.3856 0.3459 -0.1965 120MeOH H3 360 0.153 0.650 1.249 -5.0334 -2.0085 0.8715 121MeOH Me1 361 0.455 1.176 1.870 -0.8434 0.6194 -0.5317 121MeOH O2 362 0.528 1.221 1.976 -0.4846 0.1098 -0.5586 121MeOH H3 363 0.546 1.144 2.037 -1.6519 0.8323 0.7387 122MeOH Me1 364 2.233 0.455 1.364 -0.0403 -0.2697 -0.0346 122MeOH O2 365 2.264 0.346 1.440 0.1748 0.1574 0.4950 122MeOH H3 366 2.361 0.348 1.463 0.9174 0.3722 -2.2305 123MeOH Me1 367 -0.066 1.040 1.973 -0.0335 -0.0604 -0.5261 123MeOH O2 368 0.050 0.975 2.000 0.0827 0.3206 -0.1071 123MeOH H3 369 0.118 1.035 2.042 2.3202 -0.4368 -2.4462 124MeOH Me1 370 2.058 1.433 1.361 0.2711 0.1439 0.1469 124MeOH O2 371 2.048 1.415 1.496 -0.0874 -0.4060 0.0488 124MeOH H3 372 2.027 1.319 1.511 -0.9034 -0.0246 1.5456 125MeOH Me1 373 1.620 0.587 1.253 -0.4316 -0.1067 0.3437 125MeOH O2 374 1.520 0.497 1.275 -0.1727 -0.5156 -0.1261 125MeOH H3 375 1.539 0.454 1.363 -0.6806 0.9334 0.7162 126MeOH Me1 376 2.065 0.491 1.027 0.1540 0.2768 -0.3341 126MeOH O2 377 1.996 0.594 1.083 0.1247 -0.1319 0.3934 126MeOH H3 378 1.899 0.598 1.058 -0.5142 2.9421 2.6668 127MeOH Me1 379 1.887 1.344 1.987 0.1171 0.3180 0.5497 127MeOH O2 380 1.893 1.471 2.036 -0.2846 0.6326 -0.2141 127MeOH H3 381 1.820 1.494 2.100 -0.5052 -0.1742 -0.1706 128MeOH Me1 382 2.370 1.740 1.495 -0.1940 -0.2314 0.0753 128MeOH O2 383 2.351 1.868 1.535 -0.2891 0.0053 -0.7085 128MeOH H3 384 2.253 1.872 1.555 -0.3828 -0.1546 -1.1202 129MeOH Me1 385 1.852 2.238 0.251 -0.2327 -0.1462 0.2309 129MeOH O2 386 1.893 2.339 0.333 0.7415 -0.1162 -0.2859 129MeOH H3 387 1.858 2.327 0.426 1.1297 1.1406 0.0431 130MeOH Me1 388 0.140 1.295 0.758 0.0661 0.0847 0.6481 130MeOH O2 389 0.020 1.349 0.793 -0.1271 0.2450 -0.2230 130MeOH H3 390 0.042 1.404 0.874 0.5612 -1.0247 0.4908 131MeOH Me1 391 0.092 0.349 0.975 0.5083 -0.2622 -0.2323 131MeOH O2 392 0.133 0.475 1.006 -0.4260 -0.0036 -0.0168 131MeOH H3 393 0.136 0.488 1.105 -1.1578 -0.5577 0.0845 132MeOH Me1 394 0.782 1.893 0.636 0.2697 0.7969 0.2049 132MeOH O2 395 0.728 2.009 0.590 -0.2755 0.5053 0.1162 132MeOH H3 396 0.810 2.062 0.569 -1.0211 2.2777 1.4389 133MeOH Me1 397 0.430 1.687 0.778 0.3948 0.1115 -0.2352 133MeOH O2 398 0.519 1.599 0.724 -0.0648 -0.9268 0.6616 133MeOH H3 399 0.483 1.592 0.630 0.2457 0.0463 0.4650 134MeOH Me1 400 1.802 -0.089 0.636 -0.0012 0.2924 0.5354 134MeOH O2 401 1.763 0.019 0.563 -0.3630 -0.3945 -0.3060 134MeOH H3 402 1.765 0.105 0.615 0.7860 -0.7742 0.3079 135MeOH Me1 403 1.307 0.695 0.716 -0.4888 0.5310 0.7230 135MeOH O2 404 1.383 0.807 0.710 0.1889 0.0345 -0.2970 135MeOH H3 405 1.391 0.828 0.613 -2.3370 0.5282 -0.4570 136MeOH Me1 406 0.982 0.583 0.659 -0.5200 0.1314 0.8554 136MeOH O2 407 0.993 0.448 0.641 -0.0694 0.2749 -0.0053 136MeOH H3 408 0.918 0.414 0.699 -1.0361 1.8497 -0.2794 137MeOH Me1 409 0.562 0.484 0.065 0.6429 0.0112 -0.0114 137MeOH O2 410 0.561 0.371 0.140 -0.2667 -0.2692 -0.4246 137MeOH H3 411 0.565 0.295 0.076 -2.7235 0.9470 -2.1695 138MeOH Me1 412 1.707 2.266 1.379 -0.2697 -0.4445 -0.0908 138MeOH O2 413 1.810 2.207 1.313 0.3257 -0.1779 0.5918 138MeOH H3 414 1.778 2.115 1.294 -1.3818 0.4488 0.2171 139MeOH Me1 415 0.415 0.774 1.547 -0.1845 -0.2258 1.1672 139MeOH O2 416 0.434 0.904 1.579 -0.2923 0.0296 0.2410 139MeOH H3 417 0.351 0.960 1.573 -1.0215 -1.1752 -3.1848 140MeOH Me1 418 1.331 1.252 0.650 -0.4250 -0.4027 -0.1680 140MeOH O2 419 1.440 1.242 0.570 -0.1894 0.3276 0.0536 140MeOH H3 420 1.485 1.156 0.597 -2.4102 -0.9907 -0.1850 141MeOH Me1 421 2.198 1.748 0.814 -0.3242 -0.3749 0.1099 141MeOH O2 422 2.200 1.856 0.732 -0.0496 -0.2734 0.2492 141MeOH H3 423 2.297 1.879 0.731 -0.0108 -0.4119 -1.3642 142MeOH Me1 424 0.151 0.630 1.824 0.3324 0.1900 -0.3189 142MeOH O2 425 0.051 0.629 1.732 -0.0021 -0.8214 0.0426 142MeOH H3 426 0.072 0.547 1.679 -1.5922 -1.8080 0.8354 143MeOH Me1 427 1.915 1.982 0.789 0.0672 -0.0975 -0.1352 143MeOH O2 428 1.965 1.939 0.908 -0.2563 -0.6380 -0.1886 143MeOH H3 429 2.063 1.933 0.890 -0.2584 -0.2521 -0.3480 144MeOH Me1 430 1.683 0.378 0.374 0.0753 -0.3346 0.3063 144MeOH O2 431 1.630 0.425 0.258 0.3008 0.2677 0.4490 144MeOH H3 432 1.539 0.458 0.282 0.2447 0.9911 -0.6783 145MeOH Me1 433 0.990 1.091 0.708 -0.7204 -0.3625 -0.2131 145MeOH O2 434 0.931 1.050 0.823 0.3768 -0.2658 0.4047⌨️ 快捷键说明
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