📄 mmff94.prm
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bond 0 HC C5B 1.080 396.246 -792.492 924.574 -0.1500bond 0 HC C5 1.080 396.246 -792.492 924.574 -0.1500bond 0 HC CIM+ 1.076 405.386 -810.772 945.900 -0.1500bond 0 O O 1.449 294.198 -588.396 686.462 0.0000bond 0 O N 1.450 364.077 -728.155 849.514 -0.1000bond 0 O N=C 1.395 323.200 -646.401 754.134 -0.0630bond 0 O NC=O 1.410 430.502 -861.004 004.505 0.0355bond 0 O S 1.661 342.343 -684.687 798.801 0.0070bond 0 O >SN 1.608 415.893 -831.786 970.417 0.0520bond 0 O SO2 1.630 383.292 -766.584 894.349 0.1837bond 0 O SI 1.660 335.435 -670.869 782.681 0.2974bond 0 O CR4R 1.433 404.666 -809.332 944.221 0.2579bond 0 O HO 0.972 560.905 1121.810 308.778 0.4000bond 0 O CR3R 1.433 327.878 -655.756 765.049 0.1480bond 0 O HOCO 0.981 532.766 1065.532 243.121 0.5000bond 0 O PTET 1.630 377.319 -754.638 880.411 0.2712bond 0 O P 1.618 394.447 -788.894 920.376 0.1010bond 0 O HOCC 0.973 564.143 1128.287 316.335 0.4500bond 0 O CE4R 1.271 673.532 1347.064 571.575 0.0770bond 0 O HOS 0.986 514.055 1028.110 199.461 0.5000bond 0 O Car 1.376 404.019 -808.037 942.710 0.0825bond 0 O NPYL 1.388 333.132 -666.264 777.307 0.1390bond 0 O NC=C 1.389 331.692 -663.385 773.949 -0.0210bond 0 O CO2M 1.342 486.060 -972.120 134.140 0.2950bond 0 O NC#N 1.426 283.331 -566.662 661.106 -0.0830bond 0 O NO3 1.404 310.966 -621.932 725.588 -0.0090bond 0 O N+= 1.365 368.251 -736.503 859.253 -0.1810bond 0 O NCN+ 1.381 343.423 -686.846 801.320 -0.2330bond 0 O CNN+ 1.330 512.975 1025.951 196.943 0.1380bond 0 O NPD+ 1.380 344.862 -689.725 804.679 -0.2450bond 0 O C5A 1.324 527.081 1054.162 229.855 0.0630bond 0 O C5B 1.345 479.583 -959.166 119.027 0.0620bond 0 O= >SN 1.500 631.144 1262.288 472.669 0.5000bond 0 O= N=O 1.235 671.373 1342.746 566.537 0.1618bond 0 O= =SO 1.490 656.980 1313.960 532.953 0.5000bond 0 N N 1.420 234.898 -469.796 548.095 0.0000bond 0 N N=C 1.342 329.677 -659.355 769.247 -0.0530bond 0 N NC=O 1.378 281.316 -562.632 656.404 0.0090bond 0 N CL 1.761 242.598 -485.196 566.063 -0.0510bond 0 N S 1.652 292.183 -584.366 681.760 0.0170bond 0 N >SN 1.663 280.740 -561.481 655.061 0.0620bond 0 N SI 1.700 306.144 -612.289 714.337 0.3470bond 0 N CR4R 1.456 367.532 -735.063 857.574 0.2096bond 0 N CR3R 1.457 303.913 -607.827 709.131 0.1580bond 0 N HN 1.019 467.061 -934.122 089.809 0.3600bond 0 N PTET 1.660 333.132 -666.264 777.307 0.2679bond 0 N P 1.699 289.808 -579.616 676.219 0.1110bond 0 N N+ 1.386 271.673 -543.345 633.903 -0.2380bond 0 N NPYL 1.408 247.204 -494.408 576.809 0.1490bond 0 N NC=C 1.390 266.995 -533.990 622.988 -0.0110bond 0 N NC#N 1.374 286.210 -572.420 667.823 -0.0730bond 0 N NO3 1.358 307.080 -614.160 716.520 -0.0070bond 0 N N=O 1.301 397.182 -794.363 926.757 -0.1760bond 0 N NCN+ 1.360 304.345 -608.691 710.139 -0.2230bond 0 N NGD+ 1.373 287.505 -575.010 670.845 -0.1850bond 0 N=C N=C 1.243 522.187 1044.374 218.437 0.0000bond 1 N=C N=C 1.384 274.047 -548.095 639.444 0.0000bond 0 N=C NC=O 1.347 322.409 -644.818 752.287 0.0620bond 0 N=C CL 1.739 261.597 -523.195 610.394 0.0020bond 0 N=C S 1.671 272.824 -545.648 636.589 0.0700bond 0 N=C SO2 1.626 321.329 -642.659 749.768 0.1880bond 0 N=C SI 1.741 265.340 -530.679 619.126 0.4000bond 0 N=C CR4R 1.447 316.723 -633.447 739.021 0.2870bond 0 N=C PTET 1.619 387.106 -774.213 903.248 0.3180bond 0 N=C HN=C 1.026 448.350 -896.699 046.149 0.4000bond 0 N=C N+ 1.423 231.947 -463.894 541.210 -0.1850bond 0 N=C OM 1.366 366.668 -733.336 855.559 -0.1500bond 1 N=C Car 1.393 397.901 -795.803 928.437 0.1790bond 1 N=C NPYL 1.337 337.162 -674.324 786.711 0.2020bond 0 N=C NC=C 1.352 315.356 -630.712 735.831 0.0420bond 0 N=C CO2M 1.388 406.609 -813.219 948.755 0.3580bond 0 N=C NO3 1.329 349.540 -699.080 815.594 0.0460bond 0 N=C =N= 1.242 524.706 1049.412 224.314 0.3179bond 0 N=C N+= 1.323 359.184 -718.367 838.095 -0.1180bond 0 N=C NCN+ 1.383 275.271 -550.542 642.299 -0.1700bond 0 N=C NGD+ 1.341 331.189 -662.377 772.774 -0.1320bond 1 N=C CNN+ 1.345 491.098 -982.195 145.895 0.2010bond 0 N=C NM 1.334 341.768 -683.535 797.458 0.1810bond 1 N=C C5A 1.345 491.098 -982.195 145.895 0.1260bond 1 N=C C5B 1.396 392.792 -785.584 916.514 0.1250bond 0 N=C N2OX 1.258 485.916 -971.832 133.804 0.2070bond 1 N=C C5 1.351 478.144 -956.288 115.669 0.1380bond 1 N=C N5+ 1.378 281.316 -562.632 656.404 -0.2080bond 0 NC=O NC=O 1.374 286.210 -572.420 667.823 0.0000bond 0 NC=O BR 1.878 223.815 -447.630 522.235 0.0060bond 0 NC=O I 2.029 141.558 -283.115 330.301 0.0360bond 0 NC=O S 1.686 258.575 -517.149 603.341 0.0080bond 0 NC=O >SN 1.661 282.827 -565.655 659.931 0.0530bond 0 NC=O CR4R 1.456 305.137 -610.274 711.986 0.2250bond 0 NC=O CR3R 1.418 357.672 -715.345 834.569 0.1490bond 0 NC=O PTET 1.714 274.911 -549.822 641.459 0.2560bond 0 NC=O P 1.727 262.749 -525.498 613.080 0.1020bond 0 NC=O HN2 1.015 479.511 -959.022 118.859 0.3700bond 0 NC=O N+ 1.375 284.986 -569.973 664.968 -0.2470bond 0 NC=O OM 1.375 352.491 -704.981 822.478 -0.2120bond 0 NC=O Car 1.395 394.519 -789.038 920.544 0.1170bond 0 NC=O NPYL 1.352 315.356 -630.712 735.831 0.1400bond 0 NC=O NC=C 1.382 276.422 -552.845 644.986 -0.0200bond 0 NC=O CO2M 1.325 537.300 1074.600 253.700 0.2960bond 0 NC=O NO3 1.402 253.609 -507.218 591.754 -0.0160bond 0 NC=O C5A 1.369 441.657 -883.314 030.533 0.0640bond 0 NC=O C5B 1.376 428.343 -856.686 999.467 0.0630bond 0 F CR4R 1.348 456.194 -912.388 064.453 0.2980bond 0 F CR3R 1.389 381.133 -762.267 889.311 0.2317bond 0 F PTET 1.583 433.165 -866.330 010.718 0.3290bond 0 F P 1.575 446.479 -892.957 041.783 0.1750bond 0 F Car 1.342 468.572 -937.145 093.335 0.1900bond 0 F NC=C 1.440 301.323 -602.645 703.086 0.0530bond 0 CL S 2.031 214.315 -428.631 500.069 0.0680bond 0 CL SO2 2.051 202.081 -404.162 471.523 0.1860bond 0 CL SI 2.050 204.240 -408.480 476.561 0.3701bond 0 CL CR4R 1.751 205.752 -411.503 480.087 0.2900bond 0 CL CR3R 1.750 219.929 -439.858 513.167 0.2273bond 0 CL PTET 2.023 220.433 -440.865 514.343 0.3160bond 0 CL P 2.100 176.173 -352.347 411.071 0.2112bond 0 CL Car 1.721 243.102 -486.204 567.238 0.1770bond 0 CL NC=C 1.731 268.938 -537.876 627.522 0.0400bond 0 CL CNN+ 1.694 267.283 -534.565 623.660 0.1990bond 0 CL C5A 1.718 245.621 -491.242 573.115 0.1240bond 0 CL C5B 1.699 262.605 -525.210 612.745 0.1230bond 0 BR CR4R 1.920 199.131 -398.261 464.638 0.2190bond 0 BR CR3R 1.902 210.717 -421.434 491.673 0.1430bond 0 BR Car 1.891 218.130 -436.259 508.969 0.1110bond 0 BR C5B 1.891 218.130 -436.259 508.969 0.0570bond 0 I CR4R 2.332 63.618 -127.236 148.442 0.1890bond 0 I Car 2.075 128.172 -256.344 299.068 0.0810bond 0 S S 2.050 182.147 -364.293 425.009 0.0000bond 0 S SO2 2.094 159.333 -318.667 371.778 0.1180bond 0 S SI 2.146 145.516 -291.032 339.537 0.3300bond 0 S CR4R 1.822 198.411 -396.822 462.959 0.2170bond 0 S CR3R 1.727 273.616 -547.231 638.437 0.1410bond 0 S PTET 2.112 166.890 -333.779 389.409 0.2480bond 0 S P 2.106 169.768 -339.537 396.126 0.0940bond 0 S CE4R 1.731 269.873 -539.747 629.705 0.0700bond 0 S Car 1.765 256.560 -513.119 598.639 0.1015bond 0 S NC=C 1.666 277.718 -555.436 648.008 -0.0280bond 0 S NC#N 1.717 231.803 -463.607 540.874 -0.0900bond 0 S CNN+ 1.713 287.361 -574.722 670.510 0.1310bond 0 S C5A 1.733 268.002 -536.005 625.339 0.0560bond 0 S C5B 1.747 255.336 -510.673 595.785 0.0550bond 0 S HP 1.341 288.873 -577.745 674.036 0.1800bond 0 >SN CR4R 1.865 172.503 -345.006 402.507 0.1720bond 0 >SN CR3R 1.844 184.665 -369.331 430.886 0.0960bond 0 >SN Car 1.787 222.951 -445.903 520.220 0.0640bond 0 >SN NC#N 1.601 352.635 -705.269 822.814 -0.1350bond 0 SO2 CR4R 1.780 228.277 -456.554 532.646 0.0990bond 0 SO2 CR3R 1.822 198.411 -396.822 462.959 0.0230bond 0 SO2 OX 1.450 773.493 1546.987 804.818 -0.6500bond 0 SO2 Car 1.770 236.121 -472.243 550.950 -0.0090bond 0 SO2 NPYL 1.693 252.170 -504.339 588.396 0.0140bond 0 SO2 NC#N 1.710 237.561 -475.121 554.308 -0.1380bond 0 SO2 NSO 1.540 445.183 -890.366 038.761 -0.5895bond 0 SO2 NCN+ 1.628 318.954 -637.909 744.227 -0.3580bond 0 SO2 NPD+ 1.783 184.809 -369.619 431.222 -0.3700bond 0 SO2 NM 1.570 396.534 -793.068 925.246 0.2099bond 0 SO2 C5A 1.749 253.609 -507.218 591.754 -0.0620bond 0 SO2 C5B 1.723 277.502 -555.004 647.504 -0.0630bond 0 SO2 CIM+ 1.702 298.660 -597.320 696.873 -0.0260bond 0 SI CR4R 1.900 164.659 -329.318 384.204 -0.1130bond 0 SI Car 1.809 221.080 -442.161 515.854 -0.2210bond 0 SI NC=C 1.686 321.689 -643.378 750.608 -0.3580bond 0 SI C5A 1.795 231.659 -463.319 540.539 -0.2740bond 0 SI -P=C 2.226 115.146 -230.292 268.674 -0.3490bond 0 CR4R CR4R 1.526 263.612 -527.225 615.096 0.0000bond 0 CR4R CR3R 1.484 305.929 -611.857 713.833 -0.0760bond 0 CR4R PTET 1.838 195.604 -391.209 456.410 0.0310bond 0 CR4R P 1.853 186.249 -372.497 434.580 -0.1230bond 0 CR4R CE4R 1.507 286.210 -572.420 667.823 -0.1380bond 0 CR4R N+ 1.460 300.171 -600.342 700.400 -0.4720bond 0 CR4R Car 1.516 269.154 -538.308 628.025 -0.1080bond 0 CR4R NC=C 1.427 344.287 -688.573 803.335 -0.2450bond 0 CR4R CO2M 1.482 308.447 -616.895 719.710 0.0710bond 0 CR4R NC#N 1.487 268.938 -537.876 627.522 -0.3070bond 0 CR4R NO3 1.480 276.638 -553.277 645.489 -0.2410bond 0 CR3R CR3R 1.499 285.634 -571.268 666.479 0.0000bond 0 CR3R CE4R 1.513 272.392 -544.785 635.582 -0.0710bond 0 CR3R N+ 1.464 295.278 -590.555 688.981 -0.3960bond 0 CR3R Car 1.471 322.481 -644.962 752.455 -0.0320bond 0 CR3R NC=C 1.459 301.395 -602.789 703.254 -0.1690bond 0 CR3R CO2M 1.441 364.941 -729.882 851.529 0.1470bond 0 CR3R NC#N 1.466 292.903 -585.805 683.439 -0.2310bond 0 CR3R NO3 1.452 310.247 -620.493 723.909 -0.1650bond 0 HN NPYL 1.012 511.824 1023.648 194.256 -0.2700bond 0 HN NM 1.026 456.194 -912.388 064.453 -0.4000bond 0 HN N2OX 1.019 475.697 -951.394 109.959 -0.2920bond 0 HN N3OX 1.038 424.529 -849.058 990.567 -0.3600bond 0 PTET PTET 2.253 108.957 -217.914 254.233 0.0000bond 0 PTET OX 1.510 597.032 1194.064 393.075 -0.7000bond 0 PTET Car 1.755 258.071 -516.142 602.166 -0.1390bond 0 PTET NPYL 1.676 314.493 -628.985 733.816 -0.1160bond 0 PTET NC=C 1.660 333.132 -666.264 777.307 -0.2760bond 0 PTET NC#N 1.762 232.955 -465.910 543.561 -0.3380bond 0 PTET CNN+ 1.699 313.485 -626.970 731.465 -0.1170bond 0 PTET C5A 1.745 267.067 -534.134 623.156 -0.1920bond 0 PTET HP 1.411 215.971 -431.941 503.932 -0.0362bond 0 PTET SX 1.950 269.442 -538.883 628.697 -0.6773bond 0 P P 2.279 101.760 -203.521 237.441 0.0000bond 0 P N+ 1.748 244.325 -488.651 570.093 -0.3490bond 0 P Car 1.788 230.796 -461.592 538.523 0.0150bond 0 P NC=C 1.646 350.476 -700.951 817.776 -0.1220bond 0 P HP 1.415 212.948 -425.896 496.879 0.0960bond 0 HN2 NC=C 1.018 473.250 -946.500 104.250 -0.4000bond 0 HN2 NC#N 1.028 450.869 -901.737 052.027 -0.4200bond 0 HN2 NSO 1.024 461.520 -923.039 076.879 -0.4000bond 0 CE4R CE4R 1.343 689.365 1378.729 608.518 0.0000bond 1 CE4R CE4R 1.428 385.379 -770.759 899.218 0.0000bond 0 CE4R NC=C 1.298 607.899 1215.798 418.431 -0.0980bond 1 CE4R N2OX 1.404 379.550 -759.100 885.617 0.0670bond 0 HOH OH2 0.969 567.094 1134.188 323.219 -0.4300bond 0 OX CO2M 1.261 702.103 1404.205 638.240 0.6500bond 0 OX NO3 1.233 677.922 1355.844 581.818 0.5200bond 0 OX N2OX 1.269 570.404 1140.809 330.944 0.6330bond 0 OX N3OX 1.348 316.508 -633.015 738.518 0.7500bond 0 OX NPOX 1.261 438.850 -877.700 023.984 0.7500bond 0 OX SO2M 1.510 606.460 1212.919 415.072 0.3500bond 0 OX CL04 1.450 766.297 1532.593 788.025 0.4500bond 0 OX N5OX 1.252 618.478 1236.956 443.115 0.6330bond 0 N+ HN+ 1.028 443.528 -887.056 034.899 0.4500bond 0 N+ Car 1.450 312.837 -625.675 729.954 0.3640bond 0 N+ NC#N 1.351 316.723 -633.447 739.021 0.1650bond 0 OM Car 1.262 702.894 1405.789 640.087 0.3290bond 0 OM C5A 1.207 918.289 1836.579 142.675 0.2760bond 0 HN+ N+= 1.022 469.868 -939.735 096.358 -0.4000bond 0 HN+ NCN+ 1.014 485.340 -970.681 132.461 -0.4500bond 0 HN+ NGD+ 1.017 467.061 -934.122 089.809 -0.4500bond 0 HN+ NPD+ 1.019 475.697 -951.394 109.959 -0.4570bond 0 HN+ N5+ 1.016 502.324 1004.649 172.090 -0.4500bond 0 Car Car 1.374 401.068 -802.136 935.825 0.0000bond 1 Car Car 1.436 372.641 -745.282 869.496 0.0000bond 0 Car NPYD 1.333 412.870 -825.741 963.364 -0.3100bond 0 Car NPYL 1.375 430.214 -860.428 003.833 0.0230bond 1 Car NPYL 1.388 406.609 -813.219 948.755 0.0230bond 0 Car NC=C 1.398 443.888 -887.776 035.738 -0.1000bond * Car CO2M 1.468 326.511 -653.022 761.859 0.1790bond 0 Car NC#N 1.428 342.847 -685.694 799.977 -0.1990bond * Car NO3 1.431 338.601 -677.202 790.069 -0.1330bond 0 Car N=O 1.367 445.543 -891.086 039.600 -0.3020bond 0 Car NCN+ 1.352 476.057 -952.113 110.799 -0.3490bond 0 Car NGD+ 1.414 363.789 -727.579 848.842 -0.3110bond 1 Car CNN+ 1.440 366.452 -732.904 855.055 0.0220bond 0 Car NPD+ 1.326 534.853 1069.706 247.991 -0.3610bond 1 Car NPD+ 1.414 363.789 -727.579 848.842 -0.3610bond * Car NR% 1.385 411.935 -823.870 961.181 -0.1380bond 0 Car NM 1.335 513.623 1027.246 198.454 0.0020bond 0 Car C5A 1.372 438.634 -877.269 023.480 0.0000bond 1 Car C5A 1.436 372.641 -745.282 869.496 -0.0530bond 0 Car C5B 1.379 443.384 -886.768 034.563 0.0000bond 1 Car C5B 1.432 378.902 -757.805 884.105 -0.0540bond 1 Car N2OX 1.430 340.041 -680.081 793.428 0.0280bond 0 Car NPOX 1.352 388.330 -776.660 906.103 -0.0895bond 0 Car C5 1.375 483.541 -967.082 128.263 -0.0410bond 0 Car N5+ 1.471 286.929 -573.859 669.502 -0.3870bond 1 Car N5+ 1.440 326.079 -652.158 760.851 -0.3870bond 0 NPYD NPYD 1.246 359.975 -719.950 839.942 0.0000bond 0 NPYD C5A 1.330 525.282 1050.563 225.657 0.2570bond 0 NPYD C5B 1.340 502.180 1004.361 171.754 0.2560bond 0 NPYD NPOX 1.321 362.422 -724.844 845.651 0.3380bond 0 NPYD C5 1.366 447.486 -894.972 044.134 0.2690bond 0 NPYL NC=C 1.367 295.134 -590.267 688.645 -0.1600bond 0 NPYL NO3 1.402 253.609 -507.218 591.754 -0.1560bond 0 NPYL C5A 1.364 453.459 -906.919 058.072 -0.1516bond 1 NPYL C5A 1.369 441.657 -883.314 030.533 -0.0760bond 0 NPYL C5B 1.361 457.489 -914.979 067.475 -0.0770bond 1 NPYL C5B 1.395 394.519 -789.038 920.544 -0.0770bond 0 NPYL N5A 1.339 396.750 -793.500 925.750 -0.4180bond 0 NPYL C5 1.369 441.657 -883.314 030.533 -0.0640bond 0 NC=C NC=C 1.359 305.713 -611.425 713.329 0.0000bond 0 NC=C NO3 1.356 309.815 -619.629 722.901 0.0040bond 0 NC=C N=O 1.335 340.184 -680.369 793.764 -0.1650bond 0 NC=C N+= 1.256 490.594 -981.188 144.719 -0.1600bond 0 NC=C C5A 1.348 484.549 -969.098 130.614 0.0840bond 0 NC=C C5B 1.351 478.144 -956.288 115.669 0.0830bond 0 NC=C C5 1.378 424.601 -849.202 990.735 0.0960bond * CO2M CO2M 1.443 361.918 -723.837 844.476 0.0000bond 0 CO2M NCN+ 1.391 401.356 -802.712 936.497 -0.5280bond 0 CO2M NM 1.335 513.623 1027.246 198.454 -0.1770bond 0 CO2M SX 1.678 325.215 -650.431 758.836 -0.5000bond * CO2M CIM+ 1.434 375.808 -751.616 876.885 -0.1960bond 0 NSP NR% 1.087 167.508 2335.017 724.186 0.4920bond 0 NC#N NC#N 1.361 303.050 -606.100 707.116 0.0000bond 0 NC#N NO3 1.390 266.995 -533.990 622.988 0.0660bond 0 NC#N C5B 1.399 387.826 -775.652 904.928 0.1450bond 0 Sthi C5A 1.717 258.287 -516.574 602.669 0.0400⌨️ 快捷键说明
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