* LIGAND DATABASE FILE (OPLS2005)
*
001      83    86    152    255     461
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02122    91.63403   -66.42606
    3     1 S   H    _H1_     3     1.02086    88.92481    42.25952
    4     1 S   H    _H2_     4     1.02127    32.92082   170.47271
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    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     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08491   110.56590    58.77998
   26    24 S   HC   HB22    34     1.08612   109.94660   179.13182
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C22    36     1.84662    97.39348   161.86066
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CT   _C18    37     1.54418   108.85800   -80.03642
   38    37 S   HC   _H36    38     1.09835   110.44174    58.00285
   39    33 S   CT   _C20    70     1.55972   110.09402    41.51280
   40    39 S   HC   _H38    71     1.09736   108.58572   -56.23804
   41    33 S   OH   _O29    82     1.43158   109.93840   161.87430
   42    41 S   HO   _H49    83     0.96827   106.17851   178.66954
   43    37 S   CO4  _C15    39     1.52486   109.62824   174.88304
   44    43 S   O    _O24    40     1.23041   122.06211   126.94278
   45    39 S   NTH2 _N22    72     1.46976   111.44474    61.49017
   46    45 S   H    _H44    73     0.99249   117.58706   -35.39543
   47    45 S   H    _H45    74     0.99270   117.53617   158.07404
   48    37 S   C    _C16    77     1.50589   112.48137   -60.49678
   49    48 S   O    _O25    78     1.22846   122.09393   -59.12626
   50    43 S   CT   _C21    41     1.52509   116.05836   -55.47854
   51    48 S   N    _N21    79     1.37486   113.78526   121.83677
   52    51 S   H    _H42    80     1.01411   118.71937    -0.05935
   53    51 S   H    _H43    81     1.01533   122.64172  -180.00000
   54    50 S   CO4  _C14    42     1.52493   112.93049   -71.50999
   55    54 S   O    _O23    43     1.22840   119.88922   -29.09929
   56    50 S   OH   _O28    75     1.42423   107.81419   173.03567
   57    56 S   HO   _H48    76     0.97010   106.61261    60.59770
   58    54 S   CA   _C8_    44     1.48616   118.49757   153.31155
   59    58 S   CA   _C9_    45     1.39849   120.28948    -1.89331
   60    59 S   CA   _C10    46     1.40322   118.97515   179.08165
   61    59 S   CT   _C17    65     1.50447   121.68798     1.50896
   62    61 S   HC   _H34    66     1.09800   107.74986    92.90532
   63    61 S   HC   _H35    67     1.09377   111.97909  -150.51381
   64    60 S   CA   _C6_    47     1.40459   121.35153     1.27088
   65    60 S   CT   _C23    61     1.50140   115.46226  -177.32029
   66    65 S   HC   _H39    62     1.09354   109.85128   -91.45971
   67    65 S   HC   _H40    63     1.09396   110.79440    29.02754
   68    65 S   HC   _H41    64     1.09422   110.78156   148.06353
   69    50 S   CT   _C19    68     1.53813   109.22094    54.89190
   70    69 S   HC   _H37    69     1.10068   108.14080    65.30462
   71    64 S   CA   _C7_    48     1.41246   119.25682    -0.56267
   72    71 S   CA   _C11    49     1.40511   119.26787   179.96044
   73    58 S   CA   _C12    58     1.40056   119.32986   178.46724
   74    72 S   CA   _C4_    50     1.39444   120.68338     0.07662
   75    74 S   HA   _H32    51     1.08794   120.44780   179.93439
   76    72 S   OH   _O26    56     1.36647   123.16210  -179.93744
   77    76 S   HO   _H46    57     0.96799   109.94586  -180.00000
   78    73 S   OH   _O27    59     1.36765   119.59856     0.24309
   79    78 S   HO   _H47    60     0.96829   109.96139    -0.01978
   80    74 S   CA   _C5_    52     1.39131   120.05711     0.00000
   81    80 S   HA   _H33    53     1.08732   118.44067  -180.00000
   82    64 S   CA   _C13    54     1.40429   121.43445   179.53945
   83    82 S   Cl   CL31    55     1.73958   126.99874    -0.67435
  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  11   5   4   3
  18   2   1   1  17   8  17   8   5   1  13   5   6   2   1   5
   3  12   2   1   1  12   5   5   1  13  15  15   7   3   2  14
   5   2   1   1   1   1  11   9   5   7   4   2   1   1   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    41    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    69    39    40    45    48    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    50    61    69    70    39    40    45    46    47    48    49    51    41    42  
   35    36  
   36  
    0  
   38    43    44    50    54    69    39    40    45    56    48    49    51    52    53    41    42  
   43    44    50    39    48    49    51    41  
   40    45    46    47    56    48    41    42    43    50    54    59    61    62    63    69    70  
   45    46    47    41    50    61    69    70  
   42    43    45    48    69  
    0  
   44    50    54    55    58    61    69    70    56    57    48    49    51  
   50    54    69    56    48  
   46    47    50    61    69    70  
   47    69  
   69  
   49    51    52    53    50  
   51    52    53  
   54    55    58    59    73    61    62    63    69    70    56    57  
   52    53  
   53  
    0  
   55    58    59    60    71    73    78    61    69    70    56    57  
   58    59    73    69    56  
   57    58    61    69    70  
   69  
   59    60    64    71    72    73    78    79    65    61    62    63    69  
   60    64    71    82    73    78    65    66    67    68    61    62    63    69    70  
   64    71    72    80    82    83    73    65    66    67    68    61    62    63    69  
   62    63    69    70    64    65    73  
   63    69    70  
   69    70  
   71    72    74    80    81    82    83    76    73    78    65    66    67    68  
   66    67    68    71    82  
   67    68  
   68  
    0  
   70  
    0  
   72    74    75    80    82    83    76    77    73    78    79  
   74    75    80    81    82    76    77    73    78  
   78    79    74    76    82  
   75    80    81    82    83    76    77  
   80    81    82    76  
   77    80  
    0  
   79  
    0  
   81    82    83  
   82    83  
   83  
    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   0.432500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   3.5000   0.0660   0.120000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   42   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   43   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.3000   0.1700  -0.900000   1.8650   1.6500   0.051222218  -2.220205820
   46   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   47   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   50   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   51   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   52   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   53   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   54   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   55   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   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   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   59   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   60   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   65   3.5000   0.0660  -0.065000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   73   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   78   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   81   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   82   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   83   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   268.000  1.529
   33    39   268.000  1.529
   33    41   320.000  1.410
   37    38   340.000  1.090
   37    43   317.000  1.522
   37    48   317.000  1.522
   43    44   570.000  1.229
   43    50   317.000  1.522
   50    54   317.000  1.522
   50    69   268.000  1.529
   50    56   320.000  1.410
   54    55   570.000  1.229
   54    58   310.000  1.470
   58    59   469.000  1.400
   58    73   469.000  1.400
   59    60   469.000  1.400
   59    61   317.000  1.510
   60    64   469.000  1.400
   60    65   317.000  1.510
   64    71   469.000  1.400
   64    82   469.000  1.400
   71    72   469.000  1.400
   71    73   469.000  1.400
   72    74   469.000  1.400
   72    76   450.000  1.364
   74    75   367.000  1.080
   74    80   469.000  1.400
   80    81   367.000  1.080
   80    82   469.000  1.400
   82    83   300.000  1.725
   76    77   553.000  0.945
   73    78   450.000  1.364
   78    79   553.000  0.945
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    69   268.000  1.529
   69    70   340.000  1.090
   69    39   268.000  1.529
   39    40   340.000  1.090
   39    45   300.000  1.468
   45    46   495.000  1.019
   45    47   495.000  1.019
   56    57   553.000  0.945
   48    49   570.000  1.229
   48    51   490.000  1.335
   51    52   434.000  1.010
   51    53   434.000  1.010
   41    42   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  111.63000
   29    33    39    75.00000  111.63000
   29    33    41    85.00000  114.68000
   33    37    38    37.50000  110.70000
   33    37    43    63.00000  111.10000
   33    37    48    63.00000  111.10000
   33    39    69    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    45    80.00000  112.76400
   33    41    42    55.00000  108.50000
   37    43    44    80.00000  120.40000
   37    43    50    70.00000  116.00000
   37    48    49    80.00000  120.40000
   37    48    51    70.00000  116.60000
   43    37    38    35.00000  109.50000
   43    50    54    75.00000  107.99600
   43    50    69    63.00000  111.10000
   43    50    56    90.00000  109.61100
   50    43    44    80.00000  120.40000
   50    54    55    80.00000  120.40000
   50    54    58    65.00000  115.47100
   50    69    61    58.35000  112.70000
   50    69    70    37.50000  110.70000
   50    69    39    58.35000  112.70000
   50    56    57    55.00000  108.50000
   54    58    59    60.00000  119.52600
   54    58    73    60.00000  119.52600
   58    54    55    75.00000  123.78400
   58    59    60    63.00000  120.00000
   58    59    61    70.00000  120.00000
   58    73    71    63.00000  120.00000
   58    73    78    70.00000  120.00000
   59    60    64    63.00000  120.00000
   59    60    65    70.00000  120.00000
   59    61    62    35.00000  109.50000
   59    61    63    35.00000  109.50000
   59    61    69    70.00000  112.17500
   60    64    71    63.00000  120.00000
   60    64    82    63.00000  120.00000
   60    65    66    35.00000  109.50000
   60    65    67    35.00000  109.50000
   60    65    68    35.00000  109.50000
   64    71    72    63.00000  120.00000
   64    71    73    63.00000  120.00000
   64    82    80    63.00000  120.00000
   64    82    83    75.00000  120.00000
   71    72    74    63.00000  120.00000
   71    72    76    70.00000  120.00000
   71    73    78    70.00000  120.00000
   72    74    75    35.00000  120.00000
   72    74    80    63.00000  120.00000
   72    76    77    35.00000  113.00000
   74    80    81    35.00000  120.00000
   74    80    82    63.00000  120.00000
   80    74    75    35.00000  120.00000
   80    82    83    75.00000  120.00000
   82    64    71    63.00000  120.00000
   82    80    81    35.00000  120.00000
   76    72    74    70.00000  120.00000
   73    58    59    63.00000  120.00000
   73    71    72    63.00000  120.00000
   73    78    79    35.00000  113.00000
   65    60    64    70.00000  120.00000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   61    59    60    70.00000  120.00000
   61    69    70    37.50000  110.70000
   61    69    39    58.35000  112.70000
   63    61    62    33.00000  107.80000
   69    50    54    63.00000  111.10000
   69    61    62    37.50000  110.70000
   69    61    63    37.50000  110.70000
   69    39    40    37.50000  110.70000
   69    39    45    80.00000  112.76400
   39    33    37    58.35000  112.70000
   39    69    70    37.50000  110.70000
   39    45    46    50.00000  110.30900
   39    45    47    50.00000  110.30900
   45    39    40    50.00000  110.79000
   47    45    46    40.00000  106.77200
   56    50    54    90.00000  109.61100
   56    50    69    50.00000  109.50000
   48    37    38    35.00000  109.50000
   48    37    43    70.00000  107.85200
   48    51    52    35.00000  119.80000
   48    51    53    35.00000  119.80000
   51    48    49    80.00000  122.90000
   53    51    52    35.00000  120.00000
   41    33    37    50.00000  109.50000
   41    33    39    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
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    41   0.13850  1.0 1.0
   24    29    33    41  -1.34450 -1.0 2.0
   24    29    33    41   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    43   0.56750  1.0 1.0
   29    33    37    43  -0.07550 -1.0 2.0
   29    33    37    43   0.20000  1.0 3.0
   29    33    37    48   0.56750  1.0 1.0
   29    33    37    48  -0.07550 -1.0 2.0
   29    33    37    48   0.20000  1.0 3.0
   29    33    39    69   0.44750  1.0 1.0
   29    33    39    69  -0.17800 -1.0 2.0
   29    33    39    69   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    45   0.56750  1.0 1.0
   29    33    39    45  -0.07550 -1.0 2.0
   29    33    39    45   0.20000  1.0 3.0
   29    33    41    42   0.35600  1.0 1.0
   29    33    41    42  -0.10750 -1.0 2.0
   29    33    41    42  -0.54400  1.0 3.0
   33    37    43    44   0.30150 -1.0 2.0
   33    37    43    50   0.60050  1.0 1.0
   33    37    43    50   0.05600 -1.0 2.0
   33    37    43    50   0.26150  1.0 3.0
   33    37    48    49   0.30150 -1.0 2.0
   33    37    48    51   1.39750  1.0 1.0
   33    37    48    51  -0.07950 -1.0 2.0
   33    37    48    51  -0.18750  1.0 3.0
   33    39    45    46   0.21650  1.0 1.0
   33    39    45    46   0.26250 -1.0 2.0
   33    39    45    46   0.12450  1.0 3.0
   33    39    45    47   0.21650  1.0 1.0
   33    39    45    47   0.26250 -1.0 2.0
   33    39    45    47   0.12450  1.0 3.0
   37    33    39    69   0.56750  1.0 1.0
   37    33    39    69  -0.07550 -1.0 2.0
   37    33    39    69   0.20000  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    45   1.85550  1.0 1.0
   37    33    39    45  -0.84100 -1.0 2.0
   37    33    41    42  -0.11600  1.0 1.0
   37    33    41    42  -0.09450 -1.0 2.0
   37    33    41    42   0.21250  1.0 3.0
   37    43    50    54   0.65300  1.0 1.0
   37    43    50    54  -0.03850 -1.0 2.0
   37    43    50    54   0.33900  1.0 3.0
   37    43   -50    69   0.60050  1.0 1.0
   37    43   -50    69   0.05600 -1.0 2.0
   37    43   -50    69   0.26150  1.0 3.0
   37    43    50    56   0.55300  1.0 1.0
   37    43    50    56   1.25850 -1.0 2.0
   37    43    50    56  -0.23600  1.0 3.0
   37    48    51    52   2.45000 -1.0 2.0
   37    48    51    53   2.45000 -1.0 2.0
   38    37    43    44   0.00000  1.0 1.0
   38    37    43    50   0.00000  1.0 1.0
   38    37    48    49   0.00000  1.0 1.0
   38    37    48    51   0.00000  1.0 1.0
   43    37    48    49   0.30150 -1.0 2.0
   43    37    48    51   0.00000  1.0 1.0
   43    50    54    55   0.30150 -1.0 2.0
   43    50    54    58   0.65300  1.0 1.0
   43    50    54    58  -0.03850 -1.0 2.0
   43    50    54    58   0.33900  1.0 3.0
   43    50    69    61  -0.95700  1.0 1.0
   43    50    69    61  -0.18200 -1.0 2.0
   43    50    69    61   0.29450  1.0 3.0
   43    50    69    70  -0.11250  1.0 3.0
   43    50    69    39  -0.95700  1.0 1.0
   43    50    69    39  -0.18200 -1.0 2.0
   43    50    69    39   0.29450  1.0 3.0
   43    50    56    57   0.91850  1.0 1.0
   43    50    56    57   0.57950  1.0 3.0
   44    43    50    54   0.30150 -1.0 2.0
   44    43    50    69   0.30150 -1.0 2.0
   44    43    50    56   0.30150 -1.0 2.0
   50    54    58    59   2.26350  1.0 1.0
   50    54    58    59   0.76750 -1.0 2.0
   50    54    58    59   0.22500  1.0 3.0
   50    54    58    73   2.26350  1.0 1.0
   50    54    58    73   0.76750 -1.0 2.0
   50    54    58    73   0.22500  1.0 3.0
   50    69   -39    33   0.56750  1.0 1.0
   50    69   -39    33  -0.07550 -1.0 2.0
   50    69   -39    33   0.20000  1.0 3.0
   50    69    39    40   0.15000  1.0 3.0
   50    69    39    45   1.85550  1.0 1.0
   50    69    39    45  -0.84100 -1.0 2.0
   54    50    69    61  -0.95700  1.0 1.0
   54    50    69    61  -0.18200 -1.0 2.0
   54    50    69    61   0.29450  1.0 3.0
   54    50    69    70  -0.11250  1.0 3.0
   54    50    69    39  -0.95700  1.0 1.0
   54    50    69    39  -0.18200 -1.0 2.0
   54    50    69    39   0.29450  1.0 3.0
   54    50    56    57   0.91850  1.0 1.0
   54    50    56    57   0.57950  1.0 3.0
   54    58    59    60   3.62500 -1.0 2.0
   54    58   -59    61   3.62500 -1.0 2.0
   54    58    73    71   3.62500 -1.0 2.0
   54    58    73    78   3.62500 -1.0 2.0
   55    54    58    59   1.05000 -1.0 2.0
   55    54    58    73   1.05000 -1.0 2.0
   58    59    60    64   3.62500 -1.0 2.0
   58    59    60    65   3.62500 -1.0 2.0
   58    59    61    62   0.00000  1.0 1.0
   58    59    61    63   0.00000  1.0 1.0
   58    59    61    69   0.04150 -1.0 2.0
   58    73    78    79   0.84100 -1.0 2.0
   59    58    73    71   3.62500 -1.0 2.0
   59    58    73    78   3.62500 -1.0 2.0
   59    60   -64    71   3.62500 -1.0 2.0
   59    60    64    82   3.62500 -1.0 2.0
   59    60    65    66   0.00000  1.0 1.0
   59    60    65    67   0.00000  1.0 1.0
   59    60    65    68   0.00000  1.0 1.0
   59    61   -69    50  -0.03700  1.0 1.0
   59    61   -69    50   0.37200 -1.0 2.0
   59    61   -69    50  -0.47300  1.0 3.0
   59    61    69    70   0.43200  1.0 3.0
   59    61    69    39  -0.03700  1.0 1.0
   59    61    69    39   0.37200 -1.0 2.0
   59    61    69    39  -0.47300  1.0 3.0
   60    59    61    62   0.00000  1.0 1.0
   60    59    61    63   0.00000  1.0 1.0
   60    59    61    69   0.04150 -1.0 2.0
   60    64    71    72   3.62500 -1.0 2.0
   60    64    71    73   3.62500 -1.0 2.0
   60    64    82    80   3.62500 -1.0 2.0
   60    64    82    83   3.62500 -1.0 2.0
   64    60    65    66   0.00000  1.0 1.0
   64    60    65    67   0.00000  1.0 1.0
   64    60    65    68   0.00000  1.0 1.0
   64    71    72    74   3.62500 -1.0 2.0
   64    71    72    76   3.62500 -1.0 2.0
   64    71   -73    58   3.62500 -1.0 2.0
   64    71    73    78   3.62500 -1.0 2.0
   71    64    82    80   3.62500 -1.0 2.0
   71    64    82    83   3.62500 -1.0 2.0
   71    72    74    75   3.62500 -1.0 2.0
   71    72   -74    80   3.62500 -1.0 2.0
   71    72    76    77   0.84100 -1.0 2.0
   71    73    78    79   0.84100 -1.0 2.0
   72    71    73    58   3.62500 -1.0 2.0
   72    71    73    78   3.62500 -1.0 2.0
   72    74    80    81   3.62500 -1.0 2.0
   72    74    80    82   3.62500 -1.0 2.0
   74    72    76    77   0.84100 -1.0 2.0
   74    80   -82    64   3.62500 -1.0 2.0
   74    80    82    83   3.62500 -1.0 2.0
   75    74    80    81   3.62500 -1.0 2.0
   75    74    80    82   3.62500 -1.0 2.0
   81    80    82    64   3.62500 -1.0 2.0
   81    80    82    83   3.62500 -1.0 2.0
   82    64   -71    72   3.62500 -1.0 2.0
   82    64    71    73   3.62500 -1.0 2.0
   76    72    74    75   3.62500 -1.0 2.0
   76    72    74    80   3.62500 -1.0 2.0
   73    58   -59    60   3.62500 -1.0 2.0
   73    58    59    61   3.62500 -1.0 2.0
   73    71    72    74   3.62500 -1.0 2.0
   73    71    72    76   3.62500 -1.0 2.0
   65    60    64    71   3.62500 -1.0 2.0
   65    60    64    82   3.62500 -1.0 2.0
   61    59    60    64   3.62500 -1.0 2.0
   61    59    60    65   3.62500 -1.0 2.0
   61    69    39    33   0.56750  1.0 1.0
   61    69    39    33  -0.07550 -1.0 2.0
   61    69    39    33   0.20000  1.0 3.0
   61    69    39    40   0.15000  1.0 3.0
   61    69    39    45   1.85550  1.0 1.0
   61    69    39    45  -0.84100 -1.0 2.0
   62    61    69    50   0.15000  1.0 3.0
   62    61    69    70   0.15000  1.0 3.0
   62    61    69    39   0.15000  1.0 3.0
   63    61    69    50   0.15000  1.0 3.0
   63    61    69    70   0.15000  1.0 3.0
   63    61    69    39   0.15000  1.0 3.0
   69    50    54    55   0.30150 -1.0 2.0
   69    50   -54    58   0.05850 -1.0 2.0
   69    50   -54    58   0.17250  1.0 3.0
   69    50    56    57  -0.11600  1.0 1.0
   69    50    56    57  -0.09450 -1.0 2.0
   69    50    56    57   0.21250  1.0 3.0
   69    39    45    46   0.21650  1.0 1.0
   69    39    45    46   0.26250 -1.0 2.0
   69    39    45    46   0.12450  1.0 3.0
   69    39    45    47   0.21650  1.0 1.0
   69    39    45    47   0.26250 -1.0 2.0
   69    39    45    47   0.12450  1.0 3.0
   70    69    39    33   0.15000  1.0 3.0
   70    69    39    40   0.15000  1.0 3.0
   70    69    39    45   0.15000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33   -37    43  -0.95700  1.0 1.0
   39    33   -37    43  -0.18200 -1.0 2.0
   39    33   -37    43   0.29450  1.0 3.0
   39    33    37    48  -0.95700  1.0 1.0
   39    33    37    48  -0.18200 -1.0 2.0
   39    33    37    48   0.29450  1.0 3.0
   39    33    41    42  -0.11600  1.0 1.0
   39    33    41    42  -0.09450 -1.0 2.0
   39    33    41    42   0.21250  1.0 3.0
   40    39    45    46   0.20000  1.0 3.0
   40    39    45    47   0.20000  1.0 3.0
   56    50    54    55   0.30150 -1.0 2.0
   56    50    54    58   0.65300  1.0 1.0
   56    50    54    58  -0.03850 -1.0 2.0
   56    50    54    58   0.33900  1.0 3.0
   56    50    69    61   0.86500  1.0 1.0
   56    50    69    61  -0.17500 -1.0 2.0
   56    50    69    61   0.20800  1.0 3.0
   56    50    69    70   0.23400  1.0 3.0
   56    50    69    39   0.86500  1.0 1.0
   56    50    69    39  -0.17500 -1.0 2.0
   56    50    69    39   0.20800  1.0 3.0
   48    37    43    44   0.30150 -1.0 2.0
   48    37    43    50   0.65300  1.0 1.0
   48    37    43    50  -0.03850 -1.0 2.0
   48    37    43    50   0.33900  1.0 3.0
   49    48    51    52   2.45000 -1.0 2.0
   49    48    51    53   2.45000 -1.0 2.0
   41    33    37    38   0.23400  1.0 3.0
   41    33    37    43  -0.09450  1.0 1.0
   41    33    37    43  -1.12950 -1.0 2.0
   41    33    37    43   0.54000  1.0 3.0
   41    33    37    48  -0.09450  1.0 1.0
   41    33    37    48  -1.12950 -1.0 2.0
   41    33    37    48   0.54000  1.0 3.0
   41    33    39    69   0.86500  1.0 1.0
   41    33    39    69  -0.17500 -1.0 2.0
   41    33    39    69   0.20800  1.0 3.0
   41    33    39    40   0.23400  1.0 3.0
   41    33    39    45   5.28650  1.0 1.0
IPHI
    9     5     7     8  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    34    35  10.50000 -1.0 2.0
   37    50    43    44  10.50000 -1.0 2.0
   50    58    54    55  10.50000 -1.0 2.0
   59    73    58    54   4.00000 -1.0 2.0
   60    61    59    58   4.00000 -1.0 2.0
   64    65    60    59   4.00000 -1.0 2.0
   71    82    64    60   4.00000 -1.0 2.0
   72    73    71    64   4.00000 -1.0 2.0
   74    76    72    71   4.00000 -1.0 2.0
   80    75    74    72   1.10000 -1.0 2.0
   82    81    80    74   1.10000 -1.0 2.0
   80    83    82    64   4.00000 -1.0 2.0
   71    78    73    58   4.00000 -1.0 2.0
   37    51    48    49  10.50000 -1.0 2.0
   53    48    51    52   1.00000 -1.0 2.0
END
