* LIGAND DATABASE FILE (OPLS2005)
*
001     114   118    222    348     653
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02105    94.34677   -61.58865
    3     1 S   H    _H1_     3     1.02122    85.90455    46.84812
    4     1 S   H    _H2_     4     1.02125    33.52455  -179.44715
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08610   110.54789    58.78698
   26    24 S   HC   HB22    34     1.08641   109.88695   179.05581
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C11    36     1.82728    98.06438   -78.14025
   34    33 S   HC   _H5_    37     1.09255   106.36517    40.33530
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CM   _C10    38     1.50362   109.03450   159.95415
   39    38 S   HC   _H19    39     1.08928   117.70962    73.71143
   40    33 S   CM   _C12    93     1.50732   109.65362   -78.36634
   41    40 S   HC   _H20    94     1.09114   116.33599   -33.75728
   42    38 S   CM   _C9_    40     1.34199   123.36282  -109.38881
   43    42 S   HC   _H18    41     1.08828   119.40766     2.84235
   44    42 S   CT   _C8_    42     1.50576   123.46116  -173.73381
   45    44 S   HC   _H4_    43     1.09673   111.78159     7.64532
   46    44 S   OS   _O33    44     1.43412   109.80082   128.84304
   47    44 S   CT   _C31   107     1.52453   110.11727  -113.31342
   48    47 S   HC   _H10   108     1.09356   109.35915    60.00944
   49    46 S   CT   _C7_    45     1.42992   113.32343   -72.03833
   50    49 S   HC   _H16    46     1.09465   110.08508    52.94412
   51    49 S   HC   _H17    47     1.09491   109.08027   -66.50408
   52    47 S   CT   _C32   109     1.52024   111.73558  -178.40713
   53    52 S   HC   _H40   110     1.09479   111.38141    58.53959
   54    52 S   HC   _H41   111     1.09585   110.25763   -62.06536
   55    52 S   HC   _H42   112     1.09524   111.17754   179.86730
   56    47 S   OH   _O41   113     1.42371   109.08770   -57.41881
   57    56 S   HO   _H43   114     0.97038   106.59568  -179.97202
   58    49 S   CT   _C6_    48     1.52786   108.31254   172.77322
   59    58 S   HC   _H14    49     1.09819   108.61613   -38.02949
   60    58 S   HC   _H15    50     1.09716   109.43981    76.86895
   61    58 S   CT   _C5_    51     1.54154   112.80605  -159.11829
   62    61 S   HC   _H3_    52     1.09517   107.46006    55.70581
   63    61 S   CT   _C28    53     1.54308   112.55310   -63.98687
   64    63 S   HC   _H9_    54     1.08263   112.19299    43.17993
   65    61 S   CT   _C4_   103     1.53540   109.00212   171.05497
   66    65 S   HC   _H11   104     1.08579   109.42540    64.20926
   67    65 S   HC   _H12   105     1.08586   109.46185   -55.82859
   68    65 S   HC   _H13   106     1.08639   109.37837  -175.81493
   69    63 S   CO4  _C27    55     1.51716   110.25014   163.03371
   70    69 S   O    _O37    56     1.22307   124.54886   104.81534
   71    63 S   OH   _O38   101     1.41735   110.41155   -75.87519
   72    71 S   HO   _H33   102     0.97192   107.03418   178.46788
   73    69 S   OS   _O36    57     1.36353   108.72922   -74.87553
   74    73 S   CT   _C26    58     1.43618   119.56566   176.62879
   75    74 S   HC   _H31    59     1.09476   110.66621    -6.74314
   76    74 S   HC   _H32    60     1.09382   106.16282  -119.91801
   77    74 S   CT   _C19    61     1.57101   112.62880   118.77547
   78    77 S   CT   _C20    62     1.56220   108.09747   -65.58240
   79    78 S   HC   _H23    63     1.09265   110.31298   177.80385
   80    78 S   HC   _H24    64     1.09601   111.04665    60.38728
   81    77 S   CT   _C18    81     1.62512   112.71212    57.33211
   82    78 S   CT   _C21    65     1.53501   114.79869   -62.26850
   83    82 S   HC   _H25    66     1.09735   107.86797  -162.93555
   84    82 S   HC   _H26    67     1.09446   110.14503    81.53635
   85   104 S   C3T  _C17    82     1.48087   107.92351   -64.00531
   86    81 S   CT   _C29    87     1.53572   114.16558   -67.32374
   87    86 S   HC   _H34    88     1.08576   109.40302   -52.76045
   88    86 S   HC   _H35    89     1.08693   109.33528  -172.64843
   89    86 S   HC   _H36    90     1.08592   109.45528    67.35672
   90    82 S   CM   _C22    68     1.50108   114.11967   -41.07387
   91    85 S   C3T  _C30    83     1.51469   120.96249  -133.72832
   92    91 S   HC   _H37    84     1.07960   120.92904  -149.22214
   93    91 S   HC   _H38    85     1.08343   118.60193     0.86139
   94    90 S   CM   _C23    69     1.34193   122.05488    12.51993
   95    94 S   HC   _H27    70     1.08805   119.27709  -179.28127
   96    85 S   O3T  _O39    86     1.42133   118.47105   -65.26948
   97    90 S   CT   _C25    97     1.50049   116.12170  -167.76468
   98    97 S   HC   _H28    98     1.08819   109.45052   -89.61919
   99    97 S   HC   _H29    99     1.08712   109.56022   150.14807
  100    97 S   HC   _H30   100     1.08854   109.48705    30.49711
  101    77 S   CT   _C24    71     1.57971   106.58390   178.12936
  102   101 S   HC   _H8_    72     1.09720   108.61438   -39.86751
  103   101 S   OS   _O35    73     1.43588   114.32408  -159.52867
  104   103 S   CT   _C16    74     1.42605   115.48394    45.85118
  105   104 S   HC   _H7_    75     1.09391   108.09753   172.27320
  106   104 S   CT   _C15    76     1.53879   112.78215    48.32559
  107   106 S   HC   _H21    77     1.09733   109.81485   147.34305
  108   106 S   HC   _H22    78     1.09390   112.15199    27.82745
  109   106 S   CT   _C14    79     1.55984   105.27066   -94.01789
  110   109 S   HC   _H6_    80     1.08921   108.94352   129.39081
  111   109 S   OS   _O34    91     1.43786   105.40176  -110.05407
  112   111 S   CM   _C13    92     1.38825   117.65078  -146.46512
  113   112 S   OH   _O40    95     1.38235   120.14703    16.69816
  114   113 S   HO   _H39    96     0.96142   109.74470  -178.69329
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   8   5   4   3
  11   6   2   1   1  10   4   7   3   9   4  14   6  11   8   6
   9   5   4   5   3   2   1   1   1  12   5   4  12   8  11   6
   5   2   1   1   8   3   2   1   7  15   5   4  25  15   7   6
  23  10   4   3  18  11   3   2   1   9   8   3   2   9   4   5
   4   2   1   1   6   2   6   7   4   6   4   3   4   2   3   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42   112    40    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    44   111   112    40    41   113  
   38    39    42   112    40    41  
   36    37  
   37  
    0  
   39    42    43    44    45    46   112    40    41    47  
   42    43    44    40  
   41   113   114    42   109   111   112  
  113   111   112  
   43    44    45    46    49    47    48    52    56  
   44    45    46    47  
   45    46    49    50    51    58    47    48    52    53    54    55    56    57  
   46    49    47    48    52    56  
   49    50    51    58    59    60    61    47    48    52    56  
   48    52    53    54    55    56    57    49  
   52    53    54    55    56    57  
   50    51    58    59    60    61    62    63    65  
   51    58    59    60    61  
   58    59    60    61  
   53    54    55    56    57  
   54    55    56  
   55    56  
   56  
   57  
    0  
   59    60    61    62    63    64    69    71    65    66    67    68  
   60    61    62    63    65  
   61    62    63    65  
   62    63    64    69    70    73    71    72    65    66    67    68  
   63    64    69    71    65    66    67    68  
   64    69    70    73    74    71    72    65    66    67    68  
   69    70    73    71    72    65  
   66    67    68    69    71  
   67    68  
   68  
    0  
   70    73    74    75    76    77    71    72  
   73    74    71  
   72    73  
    0  
   74    75    76    77    78   101    81  
   75    76    77    78    79    80    82    94   101   102   103   109    81    85    86  
   76    77    78   101    81  
   77    78   101    81  
   78    79    80    82    83    84    90    94    95   101   102   103   104   106   109   110    81    85    91    96    86    87    88    89   111  
   79    80    82    83    84    90    94   101   102   103   109    81    85    86    97  
   80    82    83    84    90   101    81  
   82    83    84    90   101    81  
   85    91    92    93    96    86    87    88    89   111   112    82    94   101   102   103   104   105   106   107   108   109   110  
   83    84    90    94    95   101    97    98    99   100  
   84    90    94    97  
   90    94    97  
   91    92    93    96    86    87    88    89   111   101   103   104   105   106   107   108   109   110  
   87    88    89   111    91    96   101   104   106   109   110  
   88    89   109  
   89   109  
  109  
   94    95   101   102   103    97    98    99   100  
   92    93    96   103   104   105   106   109  
   93    96   104  
   96   104  
   95   101   102   103   104    97    98    99   100  
  101   102   103    97  
  103   104   105   106   109  
   98    99   100   101  
   99   100  
  100  
    0  
  102   103   104   105   106   109  
  103   104  
  104   105   106   107   108   109  
  105   106   107   108   109   110   111  
  106   107   108   109  
  107   108   109   110   111   112  
  108   109   110   111  
  109   110   111  
  110   111   112   113  
  111   112  
  112   113   114  
  113   114  
  114  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   41   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   47   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   74   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   76   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   77   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   78   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   82   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660   0.159700   1.9750   1.7500   0.005000000  -0.741685710
   86   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   90   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   91   3.5000   0.0660   0.056200   1.9750   1.7500   0.005000000  -0.741685710
   92   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   93   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   94   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   95   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   96   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   97   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   98   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   99   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
  102   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
  103   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
  104   3.5000   0.0660   0.186500   1.9750   1.7500   0.005000000  -0.741685710
  105   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
  106   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  107   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  108   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  109   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
  110   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
  111   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
  112   3.5500   0.0760   0.133800   2.0020   1.7750   0.023028004  -0.852763146
  113   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
  114   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    40   317.000  1.510
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    43   340.000  1.080
   42    44   317.000  1.510
   44    45   340.000  1.090
   44    46   320.000  1.410
   44    47   268.000  1.529
   46    49   320.000  1.410
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    58   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   268.000  1.529
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   268.000  1.529
   63    64   340.000  1.090
   63    69   317.000  1.522
   63    71   320.000  1.410
   69    70   570.000  1.229
   69    73   214.000  1.327
   73    74   320.000  1.410
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   268.000  1.529
   77    78   268.000  1.529
   77   101   268.000  1.529
   77    81   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    82   268.000  1.529
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    90   317.000  1.510
   90    94   549.000  1.340
   90    97   317.000  1.510
   94    95   340.000  1.080
   94   101   317.000  1.510
  101   102   340.000  1.090
  101   103   320.000  1.410
  103   104   320.000  1.410
  104   105   340.000  1.090
  104   106   268.000  1.529
  104    85   275.000  1.510
  106   107   340.000  1.090
  106   108   340.000  1.090
  106   109   268.000  1.529
  109   110   340.000  1.090
  109    81   268.000  1.529
  109   111   320.000  1.410
   81    85   275.000  1.510
   81    86   268.000  1.529
   85    91   260.000  1.509
   85    96   335.000  1.432
   91    92   340.000  1.088
   91    93   340.000  1.088
   91    96   335.000  1.432
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   340.000  1.090
  111   112   440.000  1.360
  112    40   549.000  1.340
  112   113   510.000  1.338
   40    41   340.000  1.080
  113   114   553.000  0.945
   97    98   340.000  1.090
   97    99   340.000  1.090
   97   100   340.000  1.090
   71    72   553.000  0.945
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   47    48   340.000  1.090
   47    52   268.000  1.529
   47    56   320.000  1.410
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   340.000  1.090
   56    57   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    75.00000  112.20000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40   112    70.00000  124.00000
   33    40    41    35.00000  117.00000
   38    33    34    35.00000  109.50000
   38    42    43    35.00000  120.00000
   38    42    44    70.00000  124.00000
   42    38    39    35.00000  120.00000
   42    44    45    35.00000  109.50000
   42    44    46    85.00000  110.90400
   42    44    47    70.00000  112.02700
   44    42    43    35.00000  117.00000
   44    46    49    60.00000  109.50000
   44    47    48    37.50000  110.70000
   44    47    52    58.35000  112.70000
   44    47    56    50.00000  109.50000
   46    44    45    35.00000  109.50000
   46    49    50    35.00000  109.50000
   46    49    51    35.00000  109.50000
   46    49    58    50.00000  109.50000
   49    58    59    37.50000  110.70000
   49    58    60    37.50000  110.70000
   49    58    61    58.35000  112.70000
   51    49    50    33.00000  107.80000
   58    49    50    37.50000  110.70000
   58    49    51    37.50000  110.70000
   58    61    62    37.50000  110.70000
   58    61    63    58.35000  112.70000
   58    61    65    58.35000  112.70000
   60    58    59    33.00000  107.80000
   61    58    59    37.50000  110.70000
   61    58    60    37.50000  110.70000
   61    63    64    37.50000  110.70000
   61    63    69    63.00000  111.10000
   61    63    71    50.00000  109.50000
   61    65    66    37.50000  110.70000
   61    65    67    37.50000  110.70000
   61    65    68    37.50000  110.70000
   63    61    62    37.50000  110.70000
   63    69    70    80.00000  120.40000
   63    69    73    81.00000  111.40000
   63    71    72    55.00000  108.50000
   69    63    64    35.00000  109.50000
   69    73    74    83.00000  116.90000
   73    69    70    83.00000  123.40000
   73    74    75    35.00000  109.50000
   73    74    76    35.00000  109.50000
   73    74    77    50.00000  109.50000
   74    77    78    58.35000  112.70000
   74    77   101    58.35000  112.70000
   74    77    81    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    37.50000  110.70000
   77    74    76    37.50000  110.70000
   77    78    79    37.50000  110.70000
   77    78    80    37.50000  110.70000
   77    78    82    58.35000  112.70000
   77   101    94    70.00000  112.02700
   77   101   102    37.50000  110.70000
   77   101   103    50.00000  109.50000
   77    81   109    58.35000  112.70000
   77    81    85    70.00000  112.37300
   77    81    86    58.35000  112.70000
   78    82    83    37.50000  110.70000
   78    82    84    37.50000  110.70000
   78    82    90    70.00000  112.02700
   80    78    79    33.00000  107.80000
   82    78    79    37.50000  110.70000
   82    78    80    37.50000  110.70000
   82    90    94    70.00000  124.00000
   82    90    97    65.00000  117.92700
   84    82    83    33.00000  107.80000
   90    82    83    35.00000  109.50000
   90    82    84    35.00000  109.50000
   90    94    95    35.00000  120.00000
   90    94   101    70.00000  124.00000
   90    97    98    35.00000  109.50000
   90    97    99    35.00000  109.50000
   90    97   100    35.00000  109.50000
   94   101   102    35.00000  109.50000
   94   101   103    85.00000  110.90400
  101    77    78    58.35000  112.70000
  101    94    95    35.00000  117.00000
  101   103   104    60.00000  109.50000
  103   101   102    35.00000  109.50000
  103   104   105    35.00000  109.50000
  103   104   106    50.00000  109.50000
  103   104    85    50.00000  109.50000
  104   106   107    37.50000  110.70000
  104   106   108    37.50000  110.70000
  104   106   109    58.35000  112.70000
  104    85    81    58.35000  112.70000
  104    85    91    60.00000  120.94000
  104    85    96    80.00000  116.47100
  106   104   105    37.50000  110.70000
  106   109   110    37.50000  110.70000
  106   109    81    58.35000  112.70000
  106   109   111    50.00000  109.50000
  108   106   107    33.00000  107.80000
  109   106   107    37.50000  110.70000
  109   106   108    37.50000  110.70000
  109    81    85    70.00000  112.37300
  109    81    86    58.35000  112.70000
  109   111   112    90.00000  111.18400
   81    77    78    58.35000  112.70000
   81    77   101    58.35000  112.70000
   81   109   110    37.50000  110.70000
   81    85    91    60.00000  120.94000
   81    85    96    80.00000  116.47100
   81    86    87    37.50000  110.70000
   81    86    88    37.50000  110.70000
   81    86    89    37.50000  110.70000
   85   104   105    45.00000  109.38400
   85   104   106    70.00000  112.37300
   85    91    92    37.50000  117.20000
   85    91    93    37.50000  117.20000
   85    91    96    15.00000   60.43100
   85    96    91    15.00000   59.14900
   93    91    92    35.00000  114.30000
   96    85    91    15.00000   60.43100
   96    91    92    50.00000  114.27700
   96    91    93    50.00000  114.27700
   86    81    85    70.00000  112.37300
   88    86    87    33.00000  107.80000
   89    86    87    33.00000  107.80000
   89    86    88    33.00000  107.80000
  111   109   110    35.00000  109.50000
  111   109    81    50.00000  109.50000
  111   112    40    80.00000  120.01400
  111   112   113   115.00000  116.36000
  112    40    41    35.00000  120.00000
  112   113   114    70.00000  107.45700
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  110.12100
  113   112    40    80.00000  121.38400
   97    90    94    70.00000  124.00000
   99    97    98    33.00000  107.80000
  100    97    98    33.00000  107.80000
  100    97    99    33.00000  107.80000
   71    63    64    35.00000  109.50000
   71    63    69    90.00000  109.61100
   65    61    62    37.50000  110.70000
   65    61    63    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   47    44    45    37.50000  110.70000
   47    44    46    50.00000  109.50000
   47    52    53    37.50000  110.70000
   47    52    54    37.50000  110.70000
   47    52    55    37.50000  110.70000
   47    56    57    55.00000  108.50000
   52    47    48    37.50000  110.70000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    33.00000  107.80000
   56    47    48    35.00000  109.50000
   56    47    52    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
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  104    85   -91    96  -0.02600 -1.0 2.0
  104    85   -91    96   1.20400  1.0 3.0
  104    85   -96    91   0.06250  1.0 1.0
  104    85   -96    91  -0.01100 -1.0 2.0
  104    85   -96    91   0.28050  1.0 3.0
  105   104   106   107   0.15000  1.0 3.0
  105   104   106   108   0.15000  1.0 3.0
  105   104   106   109   0.15000  1.0 3.0
  105   104    85    81   0.15000  1.0 3.0
  105   104    85    91   0.15000  1.0 3.0
  105   104    85    96   0.23400  1.0 3.0
  106   104   -85    81   0.56750  1.0 1.0
  106   104   -85    81  -0.07550 -1.0 2.0
  106   104   -85    81   0.20000  1.0 3.0
  106   104    85    91   0.07850  1.0 1.0
  106   104    85    91  -0.03950 -1.0 2.0
  106   104    85    91   0.67350  1.0 3.0
  106   104    85    96   0.02550  1.0 1.0
  106   104    85    96  -0.02600 -1.0 2.0
  106   104    85    96   1.20400  1.0 3.0
  106   109    81    77   0.56750  1.0 1.0
  106   109    81    77  -0.07550 -1.0 2.0
  106   109    81    77   0.20000  1.0 3.0
  106   109   -81    85   0.47050  1.0 1.0
  106   109   -81    85   0.03900 -1.0 2.0
  106   109   -81    85   0.20100  1.0 3.0
  106   109    81    86   0.56750  1.0 1.0
  106   109    81    86  -0.07550 -1.0 2.0
  106   109    81    86   0.20000  1.0 3.0
  106   109   111   112  -0.46850  1.0 1.0
  106   109   111   112   0.09300 -1.0 2.0
  106   109   111   112  -0.12850  1.0 3.0
  107   106   109   110   0.15000  1.0 3.0
  107   106   109    81   0.15000  1.0 3.0
  107   106   109   111   0.23400  1.0 3.0
  108   106   109   110   0.15000  1.0 3.0
  108   106   109    81   0.15000  1.0 3.0
  108   106   109   111   0.23400  1.0 3.0
  109    81   -85   104   0.56750  1.0 1.0
  109    81   -85   104  -0.07550 -1.0 2.0
  109    81   -85   104   0.20000  1.0 3.0
  109    81    85    91   0.07850  1.0 1.0
  109    81    85    91  -0.03950 -1.0 2.0
  109    81    85    91   0.67350  1.0 3.0
  109    81    85    96   0.02550  1.0 1.0
  109    81    85    96  -0.02600 -1.0 2.0
  109    81    85    96   1.20400  1.0 3.0
  109    81    86    87   0.15000  1.0 3.0
  109    81    86    88   0.15000  1.0 3.0
  109    81    86    89   0.15000  1.0 3.0
  109   111   112    40  -2.26850  1.0 1.0
  109   111   112    40   3.39050 -1.0 2.0
  109   111   112   113   2.00000 -1.0 2.0
  110   109    81    77   0.15000  1.0 3.0
  110   109    81    85   0.15000  1.0 3.0
  110   109    81    86   0.15000  1.0 3.0
  110   109   111   112   0.08050  1.0 3.0
   81    77    78    79   0.15000  1.0 3.0
   81    77    78    80   0.15000  1.0 3.0
   81    77    78    82   0.56750  1.0 1.0
   81    77    78    82  -0.07550 -1.0 2.0
   81    77    78    82   0.20000  1.0 3.0
   81    77   101    94   0.34400  1.0 1.0
   81    77   101    94   0.09450 -1.0 2.0
   81    77   101    94   0.11100  1.0 3.0
   81    77   101   102   0.15000  1.0 3.0
   81    77  -101   103   0.62750  1.0 1.0
   81    77  -101   103  -0.30950 -1.0 2.0
   81    77  -101   103   0.27300  1.0 3.0
   81   109   111   112  -0.46850  1.0 1.0
   81   109   111   112   0.09300 -1.0 2.0
   81   109   111   112  -0.12850  1.0 3.0
   81    85    91    92   0.15000  1.0 3.0
   81    85    91    93   0.15000  1.0 3.0
   81    85   -91    96   0.02550  1.0 1.0
   81    85   -91    96  -0.02600 -1.0 2.0
   81    85   -91    96   1.20400  1.0 3.0
   81    85   -96    91   0.06250  1.0 1.0
   81    85   -96    91  -0.01100 -1.0 2.0
   81    85   -96    91   0.28050  1.0 3.0
   85   104   106   107   0.15000  1.0 3.0
   85   104   106   108   0.15000  1.0 3.0
   85   104  -106   109   0.47050  1.0 1.0
   85   104  -106   109   0.03900 -1.0 2.0
   85   104  -106   109   0.20100  1.0 3.0
   85    81    86    87   0.15000  1.0 3.0
   85    81    86    88   0.15000  1.0 3.0
   85    81    86    89   0.15000  1.0 3.0
   92    91   -96    85   0.36800  1.0 3.0
   93    91   -96    85   0.36800  1.0 3.0
   96    85   -91    92   0.23400  1.0 3.0
   96    85   -91    93   0.23400  1.0 3.0
   86    81    85   104   0.56750  1.0 1.0
   86    81    85   104  -0.07550 -1.0 2.0
   86    81    85   104   0.20000  1.0 3.0
   86    81    85    91   0.07850  1.0 1.0
   86    81    85    91  -0.03950 -1.0 2.0
   86    81    85    91   0.67350  1.0 3.0
   86    81    85    96   0.02550  1.0 1.0
   86    81    85    96  -0.02600 -1.0 2.0
   86    81    85    96   1.20400  1.0 3.0
  111   109    81    77   0.62750  1.0 1.0
  111   109    81    77  -0.30950 -1.0 2.0
  111   109    81    77   0.27300  1.0 3.0
  111   109    81    85  -0.26800  1.0 1.0
  111   109    81    85   0.69150 -1.0 2.0
  111   109    81    85  -0.48750  1.0 3.0
  111   109    81    86   0.62750  1.0 1.0
  111   109    81    86  -0.30950 -1.0 2.0
  111   109    81    86   0.27300  1.0 3.0
  111   112    40    33   7.00000 -1.0 2.0
  111   112    40    41   7.00000 -1.0 2.0
  111   112   113   114   2.00000 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42  -0.28300  1.0 1.0
   40    33    38    42   0.26700 -1.0 2.0
   40    33    38    42  -0.63300  1.0 3.0
   40   112   113   114  -0.66100  1.0 1.0
   40   112   113   114   1.20850 -1.0 2.0
   40   112   113   114  -0.36000  1.0 3.0
  113   112    40    33   7.00000 -1.0 2.0
  113   112    40    41   7.00000 -1.0 2.0
   97    90    94    95   7.00000 -1.0 2.0
   97    90    94   101   7.00000 -1.0 2.0
   71    63    69    70   0.30150 -1.0 2.0
   71    63    69    73   0.30750  1.0 1.0
   71    63    69    73   1.13850 -1.0 2.0
   71    63    69    73   0.38850  1.0 3.0
   65    61    63    64   0.15000  1.0 3.0
   65    61    63    69  -0.95700  1.0 1.0
   65    61    63    69  -0.18200 -1.0 2.0
   65    61    63    69   0.29450  1.0 3.0
   65    61    63    71   0.86500  1.0 1.0
   65    61    63    71  -0.17500 -1.0 2.0
   65    61    63    71   0.20800  1.0 3.0
   47    44    46    49   0.06250  1.0 1.0
   47    44    46    49  -0.01100 -1.0 2.0
   47    44    46    49   0.28050  1.0 3.0
   48    47    52    53   0.15000  1.0 3.0
   48    47    52    54   0.15000  1.0 3.0
   48    47    52    55   0.15000  1.0 3.0
   48    47    56    57   0.19450  1.0 3.0
   52    47    56    57  -0.11600  1.0 1.0
   52    47    56    57  -0.09450 -1.0 2.0
   52    47    56    57   0.21250  1.0 3.0
   56    47    52    53   0.23400  1.0 3.0
   56    47    52    54   0.23400  1.0 3.0
   56    47    52    55   0.23400  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    42   1.10000 -1.0 2.0
   44    43    42    38   1.10000 -1.0 2.0
   63    73    69    70  10.50000 -1.0 2.0
   82    97    90    94   1.10000 -1.0 2.0
  101    95    94    90   1.10000 -1.0 2.0
  111   113   112    40   1.10000 -1.0 2.0
   33    41    40   112   1.10000 -1.0 2.0
END
