diff CADDSuite-1.0/data/OpenBabel/mmffang.par @ 14:55c32b55c2c2

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0/data/OpenBabel/mmffang.par	Thu Jan 12 11:00:43 2012 -0500
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+*
+*                 Copyright (c) Merck and Co., Inc., 1994
+*                           All Rights Reserved
+*
+* MMFF ANGLE PARAMETERS- Rev:  26-Oct-94  Source: MMFF94
+* C94  = CORE MMFF94 parameter - obtained from ab initio data
+* X94  = EXTD MMFF94 parameter - fit to additional ab initio data
+* E94  = theta0 from fit to X-ray data, ka from empirical rule
+* #E94 = theta0 and ka both from empirical rules
+*
+*      types         ka     theta0    Comment/origin
+0   0    1    0     0.000   108.900   0:*-1-* MMFF94 DEF
+0   1    1    1     0.851   109.608   C94
+0   1    1    2     0.736   109.445   C94
+0   1    1    3     0.777   107.517   C94
+0   1    1    4     1.006   110.265   E94
+0   1    1    5     0.636   110.549   C94
+0   1    1    6     0.992   108.133   C94
+0   1    1    8     0.777   108.290   C94
+0   1    1    9     1.136   108.194   E94
+0   1    1   10     1.050   109.960   C94
+0   1    1   11     1.225   108.313   C94
+0   1    1   12     1.056   108.679   C94
+0   1    1   13     1.078   106.820   E94
+0   1    1   14     0.980   109.945   E94
+0   1    1   15     0.743   107.397   C94
+0   1    1   17     1.089   108.578   E94
+0   1    1   18     1.093   109.315   E94
+0   1    1   19     0.755   115.436   E94
+0   1    1   20     1.021   108.659   E94
+0   1    1   22     1.001   110.125   E94
+0   1    1   25     0.803   112.356   X94
+0   1    1   26     0.833   109.879   E94
+0   1    1   34     1.179   106.493   C94
+0   1    1   37     0.756   108.617   C94
+0   1    1   39     0.927   109.170   C94
+0   1    1   40     1.130   108.678   E94
+0   1    1   41     0.330    98.422   C94
+0   1    1   43     1.135   108.019   E94
+0   1    1   45     1.197   105.028   E94
+0   1    1   54     1.173   106.424   E94
+0   1    1   55     1.150   107.604   E94
+0   1    1   56     1.199   110.371   C94
+0   1    1   57     1.012   109.900   E94
+0   1    1   58     1.179   106.327   E94
+0   1    1   61     1.125   109.311   E94
+0   1    1   63     1.006   110.058   E94
+0   1    1   64     0.988   111.064   E94
+0   1    1   67     1.216   104.557   E94
+0   1    1   68     1.018   107.195   C94
+0   1    1   73     1.160   104.658   E94
+0   1    1   78     1.012   109.850   E94
+0   1    1   80     0.947   113.327   E94
+0   1    1   81     1.108   109.837   E94
+0   2    1    2     1.113   111.453   C94
+0   2    1    3     0.667   104.829   C94
+0   2    1    4     1.022   109.873   E94
+0   2    1    5     0.632   110.292   C94
+0   2    1    6     1.074   108.699   C94
+0   2    1    8     0.884   111.553   C94
+0   2    1    9     1.118   109.577   E94
+0   2    1   10     1.160   107.963   E94
+0   2    1   11     1.192   110.419   E94
+0   2    1   12     1.070   109.410   E94
+0   2    1   15     1.078   109.560   E94
+0   2    1   17     1.077   109.434   E94
+0   2    1   18     1.188   105.110   E94
+0   2    1   20     1.053   107.448   E94
+0   2    1   22     0.942   114.020   E94
+0   2    1   25     0.893   106.815   E94
+0   2    1   26     1.029    99.065   E94
+0   2    1   34     1.066   111.817   E94
+0   2    1   37     0.985   111.446   E94
+0   2    1   39     1.124   109.513   E94
+0   2    1   40     1.149   108.270   E94
+0   2    1   45     1.232   103.978   E94
+0   2    1   63     0.935   114.692   E94
+0   2    1   67     1.224   104.687   E94
+0   3    1    3     0.974   111.746   E94
+0   3    1    4     1.019   109.850   E94
+0   3    1    5     0.650   108.385   C94
+0   3    1    6     0.528   104.112   C94
+0   3    1    8     1.197   105.837   E94
+0   3    1    9     1.201   105.535   E94
+0   3    1   10     0.634   102.655   C94
+0   3    1   11     1.189   110.328   E94
+0   3    1   12     1.136   106.064   E94
+0   3    1   13     1.147   103.645   E94
+0   3    1   14     1.048   106.404   E94
+0   3    1   15     1.125   107.192   E94
+0   3    1   17     1.092   108.602   E94
+0   3    1   18     1.120   108.119   E94
+0   3    1   20     0.969   111.830   E94
+0   3    1   22     0.999   110.522   E94
+0   3    1   26     0.742   116.555   E94
+0   3    1   34     1.141   107.871   E94
+0   3    1   37     1.011   109.833   E94
+0   3    1   39     1.136   108.751   E94
+0   3    1   40     1.174   106.941   E94
+0   3    1   41     1.033   108.216   E94
+0   3    1   45     1.221   104.281   E94
+0   3    1   63     1.069   107.077   E94
+0   3    1   64     1.028   109.186   E94
+0   3    1   81     1.167   107.327   E94
+0   4    1    4     0.954   114.186   E94
+0   4    1    5     0.615   111.417   X94
+0   4    1    6     1.273   109.977   E94
+0   4    1    8     1.099   111.063   E94
+0   4    1    9     1.187   106.750   E94
+0   4    1   10     1.117   110.488   E94
+0   4    1   13     1.021   110.047   E94
+0   4    1   15     1.028   112.432   E94
+0   4    1   18     1.187   105.351   E94
+0   4    1   22     1.174   102.556   E94
+0   4    1   26     0.853   108.999   E94
+0   4    1   34     1.148   108.160   E94
+0   4    1   37     0.993   111.424   E94
+0   5    1    5     0.516   108.836   C94
+0   5    1    6     0.781   108.577   C94
+0   5    1    8     0.653   110.297   C94
+0   5    1    9     0.733   109.894   C94
+0   5    1   10     0.740   107.646   C94
+0   5    1   11     0.875   107.897   C94
+0   5    1   12     0.698   108.162   C94
+0   5    1   13     0.613   106.049   E94
+0   5    1   14     0.508   113.019   E94
+0   5    1   15     0.576   109.609   C94
+0   5    1   17     0.634   107.944   X94
+0   5    1   18     0.663   106.855   X94
+0   5    1   19     0.450   113.195   X94
+0   5    1   20     0.706   111.000   C94
+0   5    1   22     0.618   110.380   E94
+0   5    1   25     0.487   109.486   X94
+0   5    1   26     0.466   111.172   X94
+0   5    1   34     0.872   106.224   C94
+0   5    1   35     0.644   125.663   X94
+0   5    1   37     0.627   109.491   C94
+0   5    1   39     0.811   106.299   C94
+0   5    1   40     0.719   109.870   C94
+0   5    1   41     0.525   108.904   C94
+0   5    1   43     0.692   109.083   X94
+0   5    1   45     0.741   105.197   X94
+0   5    1   46     0.719   106.735   X94
+0   5    1   54     0.874   106.973   C94
+0   5    1   55     0.861   108.507   C94
+0   5    1   56     0.814   108.223   C94
+0   5    1   57     0.626   110.420   E94
+0   5    1   58     0.750   105.481   E94
+0   5    1   61     0.710   109.227   X94
+0   5    1   62     0.655   113.035   X94
+0   5    1   63     0.621   110.467   E94
+0   5    1   64     0.622   110.457   E94
+0   5    1   67     0.732   106.474   E94
+0   5    1   68     0.748   103.817   C94
+0   5    1   72     0.547   116.576   X94
+0   5    1   73     0.633   107.153   X94
+0   5    1   78     0.640   109.078   E94
+0   5    1   80     0.684   105.144   E94
+0   5    1   81     0.721   107.870   E94
+0   6    1    6     1.156   111.368   C94
+0   6    1    8     1.333   112.223   E94
+0   6    1    9     1.224   116.950   E94
+0   6    1   10     1.432   108.568   E94
+0   6    1   11     1.593   106.900   E94
+0   6    1   15     1.273   112.012   E94
+0   6    1   17     1.348   108.655   E94
+0   6    1   19     0.906   117.214   E94
+0   6    1   20     1.293   108.202   E94
+0   6    1   22     1.287   108.913   E94
+0   6    1   25     1.171   103.598   E94
+0   6    1   26     0.888   118.433   E94
+0   6    1   34     1.257   114.975   E94
+0   6    1   37     0.878   107.978   C94
+0   6    1   39     1.485   106.464   E94
+0   6    1   40     1.371   110.779   E94
+0   6    1   41     1.333   106.467   E94
+0   6    1   45     1.523   104.438   E94
+0   6    1   57     1.308   108.467   E94
+0   6    1   63     1.351   106.535   E94
+0   6    1   64     1.238   111.308   E94
+0   8    1    8     1.203   110.856   E94
+0   8    1    9     1.133   114.080   E94
+0   8    1   10     1.258   108.683   E94
+0   8    1   12     1.217   107.251   E94
+0   8    1   15     1.120   112.356   E94
+0   8    1   20     1.116   109.353   E94
+0   8    1   25     1.143    98.698   E94
+0   8    1   34     1.138   113.412   E94
+0   8    1   37     1.090   110.992   E94
+0   8    1   39     1.364   104.193   E94
+0   8    1   40     0.964   123.962   E94
+0   8    1   41     1.234   103.868   E94
+0   8    1   43     1.137   113.596   E94
+0   8    1   45     1.583    96.139   E94
+0   8    1   57     1.038   114.266   E94
+0   8    1   63     1.104   110.598   E94
+0   8    1   64     1.156   108.127   E94
+0   9    1   10     1.209   110.720   E94
+0   9    1   12     1.173   109.152   E94
+0   9    1   15     1.024   117.465   E94
+0   9    1   25     1.060   102.432   E94
+0   9    1   37     1.077   111.565   E94
+0   9    1   40     1.084   116.728   E94
+0   9    1   80     1.163   107.509   E94
+0  10    1   10     1.191   111.995   E94
+0  10    1   15     1.161   110.502   E94
+0  10    1   17     1.269   105.509   E94
+0  10    1   20     1.220   104.838   E94
+0  10    1   22     1.132   109.262   E94
+0  10    1   25     1.015   104.822   E94
+0  10    1   37     1.107   110.423   E94
+0  10    1   40     1.264   108.536   E94
+0  10    1   41     1.087   110.961   E94
+0  10    1   57     1.268   103.622   E94
+0  11    1   11     1.638   106.081   C94
+0  11    1   15     1.254   109.517   E94
+0  11    1   20     1.243   107.637   E94
+0  11    1   25     1.244    97.532   E94
+0  11    1   34     1.338   108.669   E94
+0  11    1   35     1.556   110.367   E94
+0  11    1   37     1.151   112.278   E94
+0  11    1   41     1.301   105.053   E94
+0  11    1   45     1.550   100.991   E94
+0  11    1   73     1.303   106.569   E94
+0  11    1   75     0.884   114.378   E94
+0  12    1   12     1.096   110.422   C94
+0  12    1   15     1.146   111.064   E94
+0  12    1   18     1.299   104.827   E94
+0  12    1   19     0.932   108.971   E94
+0  12    1   20     1.081   108.605   E94
+0  12    1   22     1.097   108.028   E94
+0  12    1   25     0.989   106.118   E94
+0  12    1   37     1.076   109.030   E94
+0  12    1   39     1.150   110.359   E94
+0  12    1   45     1.353   101.430   E94
+0  12    1   63     1.071   109.474   E94
+0  12    1   64     1.093   108.338   E94
+0  13    1   13     1.093   111.645   E94
+0  13    1   20     1.084   106.534   E94
+0  13    1   22     1.068   107.469   E94
+0  13    1   45     1.305   101.383   E94
+0  14    1   20     1.021   107.718   E94
+0  15    1   15     1.147   111.896   E94
+0  15    1   25     1.059   103.308   E94
+0  15    1   34     1.222   107.318   E94
+0  15    1   37     1.051   110.959   E94
+0  15    1   40     1.149   111.005   E94
+0  15    1   41     1.263   100.981   E94
+0  15    1   63     1.060   110.596   E94
+0  15    1   64     1.059   110.703   E94
+0  15    1   73     1.289   105.029   E94
+0  17    1   37     1.065   110.049   E94
+0  18    1   20     1.121   107.960   E94
+0  18    1   22     1.283   101.125   E94
+0  18    1   37     1.203   104.390   E94
+0  18    1   45     1.287   105.273   E94
+0  18    1   64     1.093   109.683   E94
+0  19    1   54     0.772   119.506   E94
+0  20    1   20     1.229    99.084   E94
+0  20    1   37     1.052   107.428   E94
+0  20    1   45     1.169   106.335   E94
+0  22    1   22     0.990   111.226   E94
+0  22    1   25     0.885   107.293   E94
+0  22    1   34     1.045   112.940   E94
+0  22    1   37     1.037   108.586   E94
+0  22    1   45     1.182   106.181   E94
+0  25    1   25     0.551   127.138   E94
+0  25    1   34     0.779   119.271   E94
+0  25    1   37     0.784   113.945   E94
+0  25    1   40     1.062   102.417   E94
+0  25    1   58     0.916   110.234   E94
+0  26    1   26     0.625   118.700   E94
+0  34    1   34     1.216   109.167   E94
+0  34    1   37     1.075   111.275   E94
+0  34    1   41     1.048   112.238   E94
+0  34    1   63     1.077   111.412   E94
+0  34    1   73     1.142   110.240   E94
+0  37    1   37     0.986   111.315   E94
+0  37    1   40     1.129   109.188   E94
+0  37    1   43     1.074   111.478   E94
+0  37    1   45     1.259   102.800   E94
+0  37    1   57     0.981   112.047   E94
+0  37    1   64     1.175   102.239   E94
+0  37    1   68     1.100   109.983   E94
+0  37    1   78     1.005   110.638   E94
+0  37    1   81     1.176   107.040   E94
+0  39    1   39     1.260   108.547   E94
+0  40    1   40     1.182   112.005   E94
+0  40    1   55     1.322   105.786   E94
+0  40    1   63     1.032   114.505   E94
+0  40    1   64     1.000   116.376   E94
+0  41    1   41     1.082   105.400   E94
+0  41    1   63     1.061   107.112   E94
+0  41    1   81     1.093   110.553   E94
+0  45    1   45     1.391   102.088   E94
+0   0    2    0     0.000   119.400   0:*-2-* MMFF94 DEF
+1   0    2    0     0.000   118.200   0:*-2-* MMFF94 DEF
+2   0    2    0     0.000   120.800   2::*-2-* MMFF94 DEF
+3   0    2    0     0.000    62.600   3::*-2-* MMFF94 DEF
+6   0    2    0     0.000    60.500   6:*-2-* MMFF94 DEF
+0   1    2    1     0.752   118.043   C94
+0   1    2    2     0.672   122.141   C94
+1   1    2    2     0.684   116.929   C94
+1   1    2    3     0.698   116.104   C94
+0   1    2    4     0.828   125.045   E94
+1   1    2    4     0.846   121.613   E94
+0   1    2    5     0.446   120.108   C94
+0   1    2    6     1.160   115.518   E94
+0   1    2   10     1.015   116.707   E94
+0   1    2   12     0.983   115.343   E94
+0   1    2   13     0.964   115.395   E94
+0   1    2   15     0.939   119.465   E94
+0   1    2   17     0.883   121.868   E94
+0   1    2   18     0.961   117.918   E94
+0   1    2   20     0.880   118.310   E94
+0   1    2   22     0.873   119.114   E94
+0   1    2   30     0.826   124.605   E94
+1   1    2   37     0.721   116.064   C94
+0   1    2   40     0.982   118.515   E94
+0   1    2   45     1.121   109.921   E94
+0   1    2   56     1.006   117.192   E94
+1   1    2   63     0.768   127.945   E94
+1   1    2   64     0.966   113.884   E94
+1   1    2   67     1.115   110.185   E94
+1   2    2    2     0.747   121.550   C94
+2   2    2    2     0.796   126.284   E94
+6   2    2    2     0.173    60.549   E94
+1   2    2    3     0.545   111.297   C94
+2   2    2    3     0.893   118.456   E94
+5   2    2    3     0.184    59.145   E94
+1   2    2    4     0.902   121.053   E94
+2   2    2    4     0.889   119.794   E94
+0   2    2    5     0.535   121.004   C94
+1   2    2    5     0.463   118.442   C94
+0   2    2    6     1.117   121.267   C94
+1   2    2    6     1.204   114.538   E94
+1   2    2    9     0.960   123.536   E94
+2   2    2    9     1.045   116.273   E94
+0   2    2   10     1.003   120.828   E94
+1   2    2   10     1.026   117.324   E94
+0   2    2   11     1.089   119.100   X94
+1   2    2   11     1.090   116.828   E94
+0   2    2   12     0.931   120.132   X94
+1   2    2   12     0.957   117.526   E94
+0   2    2   13     0.867   122.717   E94
+0   2    2   14     0.818   122.584   E94
+1   2    2   14     0.819   122.344   E94
+0   2    2   15     0.931   121.553   E94
+1   2    2   15     0.949   119.466   E94
+0   2    2   17     0.977   117.167   E94
+0   2    2   18     1.044   114.561   E94
+0   2    2   19     0.668   124.721   E94
+0   2    2   20     0.931   117.784   E94
+0   2    2   22     0.809   126.820   E94
+3   2    2   22     0.149    66.165   E94
+0   2    2   25     0.700   123.830   E94
+0   2    2   34     1.066   116.151   E94
+0   2    2   35     0.911   137.103   X94
+1   2    2   37     0.598   117.508   C94
+2   2    2   37     0.817   124.229   E94
+1   2    2   39     0.976   122.360   E94
+0   2    2   40     0.773   126.830   C94
+1   2    2   40     0.976   120.132   E94
+0   2    2   41     0.432   110.442   C94
+0   2    2   43     1.144   111.808   E94
+0   2    2   45     1.194   109.231   X94
+1   2    2   45     1.062   113.984   E94
+0   2    2   46     1.005   121.534   E94
+0   2    2   55     0.995   121.154   E94
+0   2    2   56     1.234   108.879   E94
+0   2    2   62     0.808   135.269   X94
+1   2    2   63     0.948   118.277   E94
+1   2    2   64     0.866   123.528   E94
+2   2    2   64     0.859   121.998   E94
+1   2    2   67     1.132   112.136   E94
+0   2    2   72     0.770   134.269   X94
+1   2    2   81     1.078   116.541   E94
+2   3    2    3     0.853   120.370   E94
+2   3    2    4     0.878   119.739   E94
+1   3    2    5     0.487   117.291   C94
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+1   0    3    0     0.000   115.800   1:*-3-* MMFF94 DEF
+4   0    3    0     0.000    90.800   4:*-3-* MMFF94 DEF
+7   0    3    0     0.000    91.100   7:*-3-* MMFF94 DEF
+8   0    3    0     0.000    88.900   7:*-3-* MMFF94 DEF
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+0   3    6   19     1.019   119.840   E94
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+0  21    6   54     1.175   100.000   #E94
+0  21    6   55     1.139   101.000   #E94
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+0  26    6   37     1.090   116.692   E94
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+0  37    6   58     1.607   108.274   E94
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+3   0    8    0     0.000    58.500   3::*-8-* MMFF94 DEF
+4   0    8    0     0.000    95.000   4:*-8-* MMFF94 DEF
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+0  23    8   56     0.876   105.092   E94
+0   0    9    0     0.000   111.500   0:*-9-* MMFF94 DEF
+1   0    9    0     0.000   109.100   1:*-9-* MMFF94 DEF
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+4   0   10    0     0.000    92.900   4:*-10-* MMFF94 DEF
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+0  37   10   40     1.232   112.412   E94
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+4   0   19    0     0.000    89.900   4:*-19-* MMFF94 DEF
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+4   0   20    0     0.000    88.800   4:*-20-* MMFF94 DEF
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+1  30   30   67     0.907   125.792   E94
+0   0   34    0     0.000   109.400   0:*-34-* MMFF94 DEF
+4   0   34    0     0.000    89.400   4:*-34-* MMFF94 DEF
+0   1   34    1     0.862   112.251   C94
+0   1   34    2     1.154   109.212   E94
+0   1   34    8     1.330   106.399   E94
+0   1   34    9     1.166   112.989   E94
+0   1   34   10     1.388   104.291   E94
+0   1   34   20     1.201   106.135   E94
+0   1   34   26     0.913   112.004   E94
+0   1   34   36     0.576   111.206   C94
+0   1   34   37     1.141   109.045   E94
+0   2   34   36     0.694   112.000   #E94
+0   8   34   36     0.796   109.753   E94
+0   9   34   36     0.793   108.649   E94
+0  10   34   36     0.828   108.000   #E94
+4  20   34   20     1.448    89.411   E94
+0  20   34   36     0.665   112.526   E94
+0  22   34   36     0.694   110.000   #E94
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+0  36   34   37     0.717   108.668   E94
+0  36   34   43     0.840   108.000   #E94
+0   0   37    0     0.000   118.800   0:*-37-* MMFF94 DEF
+1   0   37    0     0.000   115.900   1:*-37-* MMFF94 DEF
+3   0   37    0     0.000    64.700   3::*-37-* MMFF94 DEF
+4   0   37    0     0.000    91.800   4:*-37-* MMFF94 DEF
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+0   1   37   64     0.821   124.073   E94
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+0   5   37   69     0.794   111.638   C94
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+0  15   37   37     0.755   121.037   C94
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+0  17   37   37     0.930   119.408   E94
+0  17   37   38     1.179   110.828   E94
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+0  18   37   64     0.975   117.029   E94
+0  19   37   37     0.660   125.278   E94
+0  20   37   37     0.744   129.614   E94
+4  20   37   37     1.217    93.425   E94
+0  22   37   37     0.805   125.777   E94
+3  22   37   37     0.152    64.704   E94
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+0  25   37   37     0.718   121.600   E94
+0  26   37   37     0.691   122.967   E94
+0  34   37   37     1.030   116.423   E94
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+0  35   37   37     0.964   131.858   E94
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+0  37   37   55     1.002   120.163   E94
+0  37   37   56     1.020   117.801   E94
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+1  37   37   67     1.064   114.980   E94
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+0  37   37   78     0.974   116.439   E94
+0  37   37   81     1.034   115.664   E94
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+0  38   37   43     1.165   115.355   E94
+0  38   37   58     0.979   128.362   E94
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+0  38   37   62     1.148   118.349   E94
+0  38   37   63     1.095   115.386   E94
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+0  38   37   64     1.070   116.605   E94
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+0  58   37   78     1.188   110.842   E94
+0   0   38    0     0.000   113.800   0:*-38-* MMFF94 DEF
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+0  37   38   38     1.289   112.016   C94
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+0  37   38   69     1.238   114.692   E94
+0  37   38   78     1.118   114.813   E94
+0  38   38   38     1.343   118.516   E94
+0   0   39    0     0.000   120.700   0:*-39-* MMFF94 DEF
+1   0   39    0     0.000   125.400   1:*-39-* MMFF94 DEF
+0   1   39   63     0.854   123.380   C94
+0   1   39   65     1.111   118.049   E94
+1   2   39   63     0.858   130.275   E94
+1   2   39   65     0.900   133.220   E94
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+0   6   39   65     1.396   117.707   E94
+0   8   39   63     1.000   124.868   E94
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+1   9   39   63     0.981   127.725   E94
+1   9   39   65     1.170   122.487   E94
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+0  23   39   63     0.551   127.770   C94
+0  23   39   65     0.752   118.352   C94
+0  23   39   78     0.581   124.000   #E94
+0  25   39   63     0.667   134.561   E94
+0  25   39   65     0.944   118.135   E94
+0  37   39   63     0.900   127.009   E94
+1  37   39   63     0.922   125.312   E94
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+0  45   39   63     1.056   121.641   E94
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+0  63   39   64     1.004   120.577   E94
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+0  64   39   65     1.007   126.117   E94
+0  65   39   65     1.462   116.898   C94
+0   0   40    0     0.000   115.000   0:*-40-* MMFF94 DEF
+3   0   40    0     0.000    57.800   3::*-40-* MMFF94 DEF
+0   1   40    1     1.064   113.703   E94
+0   1   40    2     0.998   118.873   E94
+0   1   40    3     1.007   118.319   E94
+0   1   40    6     1.421   109.742   E94
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+0   1   40   11     1.436   104.665   E94
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+0   2   40   10     1.142   117.260   E94
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+0   3   40   10     1.269   111.261   E94
+0   3   40   12     1.146   112.718   E94
+0   3   40   15     1.105   117.871   E94
+0   3   40   20     1.130   112.139   E94
+0   3   40   22     1.072   114.420   E94
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+0   3   40   40     1.147   117.511   E94
+0   3   40   64     1.132   113.602   E94
+0   6   40   28     0.889   110.000   #E94
+0   8   40   28     0.764   111.915   E94
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+0  25   40   28     0.485   120.000   #E94
+0  25   40   37     0.868   117.977   E94
+0  26   40   28     0.506   118.000   #E94
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+0  28   40   39     0.789   110.951   E94
+0  28   40   40     0.782   111.731   E94
+0  28   40   45     0.674   120.000   #E94
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+0  45   40   78     1.410   105.678   E94
+0  46   40   64     1.189   116.345   E94
+0   0   41    0     0.000   118.300   0:*-41-* MMFF94 DEF
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+0   1   41   72     1.024   114.936   X94
+0   2   41   32     1.309   115.461   C94
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+0   5   41   32     0.912   113.960   C94
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+0   9   41   72     1.089   117.795   E94
+0  10   41   72     1.039   121.240   E94
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+0  32   41   32     1.181   130.600   C94
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+0  32   41   41     1.401   107.694   E94
+0  37   41   72     1.035   114.919   E94
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+0  62   41   72     1.052   120.425   E94
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+0  72   41   80     1.094   112.175   E94
+0   0   43    0     0.000   113.300   0:*-43-* MMFF94 DEF
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+0   1   43    2     1.052   114.321   E94
+0   1   43    3     0.938   121.050   E94
+0   1   43    4     0.927   123.204   E94
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+0   6   43   18     1.673   104.311   E94
+3   6   43   22     0.279    54.827   E94
+0   6   43   28     0.868   110.000   #E94
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+0   6   43   43     1.603   108.652   E94
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+0   8   43   28     0.794   110.320   E94
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+0  18   43   64     1.108   116.279   E94
+0  20   43   28     0.626   115.000   #E94
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+0  25   43   28     0.468   118.274   X94
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+0  28   43   34     0.810   110.000   #E94
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+0  28   43   64     0.658   115.293   E94
+0   0   44    0     0.000    91.600   0:*-44-* MMFF94 DEF
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+0  63   44   65     2.261    94.137   C94
+0  63   44   78     1.738    86.270   E94
+0  63   44   80     1.748    86.194   E94
+0  65   44   65     1.530   101.147   E94
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+0  78   44   78     0.903   119.401   E94
+0   0   45    0     0.000   116.700   0:*-45-* MMFF94 DEF
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+0   2   45   32     1.294   118.082   X94
+0   3   45   32     1.343   115.589   E94
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+0   9   45   32     1.339   123.850   E94
+0  10   45   32     1.578   112.194   E94
+0  20   45   32     1.245   118.893   E94
+0  22   45   32     1.293   117.503   E94
+0  32   45   32     1.467   128.036   X94
+0  32   45   37     1.298   117.857   E94
+0  32   45   39     1.715   107.633   E94
+0  32   45   40     1.497   116.432   E94
+0  32   45   43     1.545   113.711   E94
+0  32   45   63     1.335   116.765   E94
+0  32   45   64     1.330   116.908   E94
+0  32   45   78     1.394   114.962   E94
+0   0   46    0     0.000   111.000   0:*-46-* MMFF94 DEF
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+0   7   46    8     1.724   109.817   E94
+0   7   46   37     1.519   110.569   E94
+0   7   46   40     1.650   111.405   E94
+0   0   48    0     0.000   118.400   0:*-48-* MMFF94 DEF
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+0  18   48   28     0.736   113.969   X94
+0   0   49    0     0.000   111.400   0:*-49-* MMFF94 DEF
+0  50   49   50     0.522   111.433   C94
+0   0   51    0     0.000   111.400   0:*-51-* MMFF94 DEF
+0   3   51   52     0.913   111.360   X94
+0   0   53    0     0.000   180.000   0:*-53-* MMFF94 DEF
+0   3   53   47     0.574   180.000   E94
+0   9   53   47     0.649   180.000   E94
+0   0   54    0     0.000   119.500   0:*-54-* MMFF94 DEF
+1   0   54    0     0.000   115.700   1:*-54-* MMFF94 DEF
+0   1   54    1     0.923   121.439   E94
+0   1   54    3     0.707   124.083   C94
+0   1   54   36     0.294   122.881   C94
+0   3   54    6     1.376   115.398   E94
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+0   3   54   36     0.685   119.698   C94
+1   3   54   40     1.105   116.439   E94
+0   6   54   36     0.826   115.000   #E94
+0   9   54   40     1.195   123.403   E94
+0  36   54   36     0.300   113.943   C94
+0   0   55    0     0.000   120.800   0:*-55-* MMFF94 DEF
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+0   1   55   36     0.307   126.448   C94
+0   1   55   37     1.032   117.035   E94
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+0   1   55   80     0.972   121.082   E94
+0   2   55    3     1.041   116.994   E94
+0   2   55   36     0.621   120.000   #E94
+0   2   55   57     1.047   118.847   E94
+0   3   55    9     1.053   121.298   E94
+0   3   55   36     0.567   124.000   #E94
+0   3   55   57     0.953   123.573   E94
+0   3   55   62     1.041   122.163   E94
+0   6   55   36     0.833   114.000   #E94
+0   6   55   57     1.408   112.958   E94
+0   8   55   36     0.656   122.000   #E94
+0   8   55   57     1.259   113.209   E94
+0   9   55   57     1.001   126.373   E94
+0  18   55   36     0.578   125.000   #E94
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+0  36   55   37     0.623   120.405   E94
+0  36   55   41     0.485   134.689   E94
+0  36   55   57     0.663   119.499   C94
+0  36   55   64     0.632   118.000   #E94
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+0  37   55   57     1.110   115.816   E94
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+0  57   55   64     1.026   119.465   E94
+0   0   56    0     0.000   119.100   0:*-56-* MMFF94 DEF
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+0   1   56   57     0.774   119.267   C94
+0   2   56    9     1.181   116.311   E94
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+0  36   56   36     0.450   117.534   C94
+0  36   56   37     0.602   120.000   #E94
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+0  36   56   63     0.579   123.766   E94
+0  36   56   80     0.625   120.000   #E94
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+0  57   56   63     1.019   118.915   E94
+0   0   57    0     0.000   120.900   0:*-57-* MMFF94 DEF
+1   0   57    0     0.000   118.100   1:*-57-* MMFF94 DEF
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+1  55   57   64     1.039   117.166   E94
+0  56   57   56     1.342   120.010   C94
+0   0   58    0     0.000   119.000   0:*-58-* MMFF94 DEF
+1   0   58    0     0.000   119.900   1:*-58-* MMFF94 DEF
+0   1   58   37     1.003   119.236   E94
+0   1   58   64     0.961   121.070   E94
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+0  18   58   37     1.005   120.665   E94
+0  36   58   37     0.650   118.713   E94
+0  36   58   63     0.650   118.000   #E94
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+0  37   58   37     0.996   122.710   E94
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+0  37   58   64     1.061   117.942   E94
+0   0   59    0     0.000   105.600   0:*-59-* MMFF94 DEF
+0  63   59   63     1.273   106.313   C94
+0  63   59   65     1.750   107.755   C94
+0  63   59   78     1.713   101.179   E94
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+0  65   59   78     1.644   107.142   E94
+0  65   59   82     1.864   103.624   E94
+0   0   61    0     0.000   180.000   0:*-61-* MMFF94 DEF
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+0  37   61   42     0.536   180.000   E94
+0  37   61   60     0.484   180.000   E94
+0   0   62    0     0.000   108.300   0:*-62-* MMFF94 DEF
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+0   2   62   23     0.817   105.542   X94
+0   3   62    3     1.318   106.821   E94
+0   3   62   18     1.311   111.144   E94
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+0  18   62   41     1.366   108.722   E94
+0  18   62   63     1.427   106.284   E94
+0  18   62   64     1.317   110.366   E94
+0   0   63    0     0.000   123.300   0:*-63-* MMFF94 DEF
+1   0   63    0     0.000   124.300   1:*-63-* MMFF94 DEF
+0   1   63   39     0.935   121.832   E94
+0   1   63   44     0.902   122.101   E94
+0   1   63   59     1.175   115.253   E94
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+0   5   63   78     0.482   130.000   #E94
+0   5   63   81     0.588   124.000   #E94
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+0   1   64   64     0.766   128.061   E94
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+0   5   64   81     0.605   120.000   #E94
+0   5   64   82     0.597   122.000   #E94
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+0   0   67    0     0.000   119.900   0:*-67-* MMFF94 DEF
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+0   1   67    9     1.178   115.581   E94
+0   1   67   32     1.233   119.589   E94
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+0   3   67   23     0.567   128.000   #E94
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+0  23   67   32     0.805   120.000   #E94
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+0   0   68    0     0.000   108.800   0:*-68-* MMFF94 DEF
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+0   1   68   32     0.958   110.757   C94
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+0  23   68   32     0.659   112.977   C94
+0   0   69    0     0.000   120.300   0:*-69-* MMFF94 DEF
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+0  37   69   37     1.223   116.447   C94
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+0  31   70   31     0.658   103.978   C94
+0   0   73    0     0.000   106.600   0:*-73-* MMFF94 DEF
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+0  32   73   32     1.665   115.012   X94
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+0   0   74    0     0.000   113.000   0:*-74-* MMFF94 DEF
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+0   0   75    0     0.000    94.900   0:*-75-* MMFF94 DEF
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+0   0   76    0     0.000   107.600   0:*-76-* MMFF94 DEF
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+0  78   76   78     1.235   109.421   E94
+0   0   77    0     0.000   109.500   0:*-77-* MMFF94 DEF
+0  32   77   32     1.652   109.472   X94
+0   0   78    0     0.000   121.900   0:*-78-* MMFF94 DEF
+1   0   78    0     0.000   126.100   1:*-78-* MMFF94 DEF
+0   1   78   78     0.744   130.960   E94
+0   1   78   81     0.938   121.477   E94
+1   3   78   78     0.827   125.468   E94
+1   3   78   81     0.922   123.748   E94
+0   5   78   76     0.584   123.407   X94
+0   5   78   78     0.546   128.000   C94
+0   5   78   79     0.617   122.000   #E94
+0   5   78   81     0.542   109.881   C94
+1   9   78   78     0.863   129.501   E94
+1   9   78   81     0.991   125.857   E94
+0  37   78   76     0.770   137.282   E94
+0  37   78   78     0.803   128.249   E94
+0  37   78   81     0.864   128.714   E94
+0  38   78   78     0.844   130.617   E94
+0  38   78   81     1.023   123.532   E94
+0  39   78   64     0.734   138.714   E94
+0  39   78   78     1.202   109.426   E94
+0  40   78   76     0.930   130.150   E94
+0  40   78   78     0.778   135.746   E94
+0  40   78   81     1.058   121.251   E94
+0  44   78   63     0.677   141.902   E94
+0  44   78   64     0.663   142.589   E94
+0  44   78   66     0.816   134.701   E94
+0  44   78   78     1.089   111.702   E94
+0  45   78   76     1.199   114.467   E94
+0  45   78   78     0.915   125.050   E94
+0  45   78   81     1.216   112.926   E94
+0  59   78   64     0.963   128.471   E94
+0  59   78   65     1.097   128.375   E94
+0  59   78   78     1.443   105.916   E94
+0  63   78   64     0.942   117.779   E94
+0  64   78   65     0.835   131.530   E94
+0  64   78   78     1.038   111.834   E94
+0  66   78   78     1.030   118.376   E94
+0  76   78   76     1.245   113.179   X94
+0  76   78   78     1.159   111.900   E94
+0  78   78   78     1.336    99.459   E94
+0  78   78   81     1.302   105.130   C94
+0  79   78   81     1.217   114.792   E94
+0   0   79    0     0.000   103.400   0:*-79-* MMFF94 DEF
+0  78   79   81     1.569   102.043   E94
+0  79   79   81     1.625   104.857   E94
+0   0   80    0     0.000   121.900   0:*-80-* MMFF94 DEF
+1   0   80    0     0.000   128.200   1:*-80-* MMFF94 DEF
+0   1   80   81     0.864   127.147   E94
+1   3   80   81     0.886   128.181   E94
+0   5   80   81     0.651   125.682   C94
+0  18   80   81     1.032   120.869   E94
+0  41   80   81     0.909   125.057   E94
+0  44   80   55     0.918   127.755   E94
+0  44   80   81     1.184   112.411   E94
+0  55   80   59     1.254   120.263   E94
+0  55   80   81     0.991   127.612   E94
+0  56   80   81     1.003   126.038   E94
+0  59   80   81     1.439   112.030   E94
+0  81   80   81     1.205   108.609   C94
+0   0   81    0     0.000   119.500   0:*-81-* MMFF94 DEF
+0   1   81   63     0.996   120.129   E94
+0   1   81   64     0.978   119.970   E94
+0   1   81   78     0.879   126.535   E94
+0   1   81   79     1.144   116.113   E94
+0   1   81   80     0.895   126.324   E94
+1   2   81   78     0.927   125.080   E94
+1   2   81   80     0.895   128.399   E94
+1   9   81   78     1.015   124.270   E94
+1   9   81   80     1.106   120.028   E94
+0  36   81   64     0.522   130.295   E94
+0  36   81   66     0.583   128.738   E94
+0  36   81   78     0.578   124.658   C94
+0  36   81   80     0.575   124.787   C94
+0  37   81   64     0.929   122.408   E94
+1  37   81   64     0.983   119.722   E94
+0  37   81   65     1.184   114.158   E94
+1  37   81   65     1.281   110.477   E94
+1  37   81   78     0.884   126.208   E94
+1  37   81   80     0.940   123.333   E94
+0  63   81   64     1.115   114.945   E94
+0  64   81   65     1.075   122.099   E94
+0  64   81   80     1.143   113.176   E94
+0  66   81   80     1.067   122.250   E94
+0  78   81   80     0.957   110.556   C94
+0  79   81   80     1.379   107.936   E94
+0  32   82   59     1.666   114.660   E94
+0  32   82   64     1.075   131.706   E94
+0  32   82   65     1.238   129.293   E94
+0  59   82   64     1.563   105.660   E94
+0  64   82   65     1.281   112.955   E94
+$