* LIGAND DATABASE FILE (OPLS2005)
*
001      86    87    145    230     432
    1     0 S   NP   _N1_     1    31.36259   101.36372   -17.57182
    2     1 S   H    _HN1     2     1.02732    59.47710   129.89651
    3     1 S   H    _H1_     3     1.03364   162.78484    86.61949
    4     1 S   H    _H2_     4     1.02892    87.58315  -118.05159
    5     1 S   CT   _CA1     5     1.50137    67.64192    -3.87768
    6     5 S   HC   _HA1     6     1.09446   104.84644   108.85131
    7     5 S   CO3  _C1_     7     1.53728   113.60991   -10.79933
    8     7 S   O2Z  _O11     8     1.26366   115.32966   -24.79777
    9     7 S   O2Z  _O12     9     1.26318   115.08343   154.21255
   10     5 S   CT   _CB1    10     1.52962   107.31097  -132.92379
   11    10 S   HC   HB11    11     1.09481   109.36765   -36.44973
   12    10 S   HC   HB12    12     1.09812   110.58897    79.60984
   13    10 S   CT   _CG1    13     1.52984   112.79600  -157.99881
   14    13 S   HC   HG11    14     1.09505   110.96732   -69.94147
   15    13 S   HC   HG12    15     1.09638   110.80030    49.29281
   16    13 S   C    _CD1    16     1.51528   110.95079   169.65607
   17    16 S   O    _OE1    17     1.22828   121.95063   106.89040
   18    16 S   N    _N2_    18     1.38342   112.82839   -72.81338
   19    18 S   H    _HN2    19     1.01863   119.27283     2.06678
   20    18 S   CT1  _CA2    20     1.45941   123.22504   178.29659
   21    20 S   HC   _HA2    21     1.09703   108.50594    30.68945
   22    20 S   C    _C2_    22     1.53170   109.41401   -86.04934
   23    22 S   O    _O2_    23     1.23164   120.87527   154.99826
   24    20 S   CT   _CB2    32     1.53313   111.55522   153.44148
   25    24 S   HC   HB21    33     1.09460   109.68188    61.25087
   26    24 S   HC   HB22    34     1.09533   110.49942   179.29835
   27    22 S   N    _N3_    24     1.38346   114.72374   -32.16035
   28    27 S   H    _HN3    25     1.01698   119.41192     1.16113
   29    24 S   S    _SG2    35     1.82912   110.97220   -60.68697
   30    27 S   CT   _CA3    26     1.45319   122.96007  -177.78318
   31    30 S   HC   HA31    27     1.09556   108.54631   -41.79152
   32    30 S   HC   HA32    28     1.09566   106.89297    74.44231
   33    29 S   CT   _C18    36     1.84389    99.91907   146.27459
   34    33 S   HC   _H5_    37     1.09540   107.70247   -26.96174
   35    30 S   CO3  _C3_    29     1.52990   114.50845  -163.75052
   36    35 S   O2Z  _O31    30     1.26326   116.26024    20.95003
   37    35 S   O2Z  _O32    31     1.26482   114.39496  -159.63641
   38    33 S   CA   _C19    38     1.51746   110.43429    91.17987
   39    33 S   CT   _C17    51     1.53996   110.00487  -143.43249
   40    39 S   HC   _H11    52     1.09710   111.59628   -56.36550
   41    39 S   HC   _H12    53     1.09757   110.68011  -174.57910
   42    38 S   CA   _C20    39     1.40521   121.95429    72.52088
   43    42 S   HA   _H13    40     1.08723   120.57441     0.04423
   44    39 S   CO4  _C16    54     1.51411   112.86973    65.33662
   45    44 S   O    _O38    55     1.22381   123.65205  -124.28051
   46    42 S   CA   _C21    41     1.39721   120.86715  -179.47437
   47    46 S   HA   _H14    42     1.08624   119.31744   180.00000
   48    44 S   OS   _O37    56     1.36002   110.10987    56.46939
   49    46 S   CA   _C22    43     1.39254   119.74440     0.17132
   50    48 S   CT   _C14    57     1.44813   118.38366  -175.21734
   51    50 S   HC   _H4_    58     1.09805   109.14782    27.77763
   52    49 S   CA   _C23    44     1.39157   120.11349     0.08623
   53    49 S   OH   _O40    49     1.36702   120.49640   179.98022
   54    53 S   HO   _H17    50     0.97205   108.74249     0.03426
   55    50 S   CO3  _C15    59     1.54366   107.43413   139.43340
   56    55 S   O2Z  _O36    60     1.26376   116.26201   150.84385
   57    55 S   O2Z  _O35    61     1.26618   115.16287   -33.16718
   58    50 S   CT   _C13    62     1.53125   109.46135   -92.00748
   59    58 S   HC   _H3_    63     1.09899   109.35407    52.64381
   60    38 S   CA   _C24    45     1.40517   119.45651  -106.51664
   61    60 S   HA   _H15    46     1.08762   119.79410    -0.49099
   62    52 S   OH   _O39    47     1.36755   119.29593   179.86294
   63    62 S   HO   _H16    48     0.97208   108.74095   179.82086
   64    58 S   CO3  _C25    64     1.54424   116.89109   -65.96754
   65    64 S   O2Z  _O42    65     1.26222   116.61430    10.82253
   66    64 S   O2Z  _O41    66     1.26677   114.66553  -171.03408
   67    58 S   OS   _O34    67     1.44850   110.05003   172.23120
   68    67 S   CO4  _C12    68     1.35630   118.19220   -79.26849
   69    68 S   O    _O33    69     1.21968   127.42307    -1.60535
   70    68 S   CM   _C11    70     1.47929   107.02536   176.97534
   71    70 S   HC   _H10    71     1.08456   117.67983    11.36595
   72    70 S   CM   _C10    72     1.34013   119.65967  -166.50591
   73    72 S   HC   _H9_    73     1.08776   120.54036     0.53449
   74    72 S   CA   _C9_    74     1.47109   123.68448   177.88169
   75    74 S   CA   _C4_    75     1.40344   122.45011    36.80360
   76    75 S   HA   _H6_    76     1.08758   120.89523    -0.50822
   77    75 S   CA   _C5_    77     1.39791   120.70013   178.97016
   78    77 S   HA   _H7_    78     1.08627   119.30934   179.84934
   79    77 S   CA   _C6_    79     1.39282   119.77039    -0.33220
   80    79 S   CA   _C7_    80     1.39157   120.08107    -0.25023
   81    79 S   OH   _O44    85     1.36689   120.50752   179.87333
   82    81 S   HO   _H19    86     0.97197   108.75060    -0.20936
   83    74 S   CA   _C8_    81     1.40280   118.67319  -145.41354
   84    83 S   HA   _H8_    82     1.08788   120.03373     1.26331
   85    80 S   OH   _O43    83     1.36756   119.36048   179.94405
   86    85 S   HO   _H18    84     0.97250   108.63016  -176.70111
  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   9   5   4   3
  14   7   2   1   1  13   8   4   3   8   4   6   2   7   3   9
   7  11   7   6   3   1   6   2   1   8   5   3   1   1   1   4
   2   1   5   6   3   6   3   8   3   9   8   4   7   3   7   6
   3   1   3   1   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    42    60    39    40    41    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    42    43    46    52    60    61    39    40    41    44    45    48  
   38    42    60    39    40    41    44  
   36    37  
   37  
    0  
   42    43    46    47    49    52    60    61    62    39    40    41    44  
   40    41    44    45    48    50    42    60  
   41    44    45    48  
   44    45    48  
   43    46    47    49    52    60    61    53  
   46    47    49    60  
   45    48    50    51    55    58  
   48    50  
   47    49    52    60    62    53    54  
   49    52    53  
   50    51    55    56    57    58    59    64    67  
   52    60    61    62    63    53    54  
   51    55    56    57    58    59    64    65    66    67    68  
   55    56    57    58    59    64    67  
   60    61    62    63    53    54  
   54    60    62  
    0  
   56    57    58    59    64    67  
   57    58  
   58  
   59    64    65    66    67    68    69    70  
   64    65    66    67    68  
   61    62    63  
   62  
   63  
    0  
   65    66    67    68  
   66    67  
   67  
   68    69    70    71    72  
   69    70    71    72    73    74  
   70    71    72  
   71    72    73    74    75    83  
   72    73    74  
   73    74    75    76    77    80    83    84  
   74    75    83  
   75    76    77    78    79    80    83    84    85  
   76    77    78    79    80    83    84    81  
   77    78    79    83  
   78    79    80    83    85    81    82  
   79    80    81  
   80    83    84    85    86    81    82  
   83    84    85    86    81    82  
   82    83    85  
    0  
   84    85    86  
   85  
   86  
    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   0.222500   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   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   43   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   47   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   48   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   50   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   52   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   53   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   54   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   55   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   58   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   60   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   61   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   62   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   63   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   64   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   65   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   66   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   67   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   68   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   73   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   76   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   79   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   80   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   81   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   83   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   84   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   85   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   86   0.5000   0.0300   0.435000   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    39   268.000  1.529
   38    42   469.000  1.400
   38    60   469.000  1.400
   42    43   367.000  1.080
   42    46   469.000  1.400
   46    47   367.000  1.080
   46    49   469.000  1.400
   49    52   469.000  1.400
   49    53   450.000  1.364
   52    60   469.000  1.400
   52    62   450.000  1.364
   60    61   367.000  1.080
   62    63   553.000  0.945
   53    54   553.000  0.945
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    44   317.000  1.522
   44    45   570.000  1.229
   44    48   214.000  1.327
   48    50   320.000  1.410
   50    51   340.000  1.090
   50    55   317.000  1.522
   50    58   268.000  1.529
   55    56   656.000  1.250
   55    57   656.000  1.250
   58    59   340.000  1.090
   58    64   317.000  1.522
   58    67   320.000  1.410
   64    65   656.000  1.250
   64    66   656.000  1.250
   67    68   214.000  1.327
   68    69   570.000  1.229
   68    70   320.000  1.462
   70    71   340.000  1.080
   70    72   549.000  1.340
   72    73   340.000  1.080
   72    74   320.000  1.460
   74    75   469.000  1.400
   74    83   469.000  1.400
   75    76   367.000  1.080
   75    77   469.000  1.400
   77    78   367.000  1.080
   77    79   469.000  1.400
   79    80   469.000  1.400
   79    81   450.000  1.364
   80    83   469.000  1.400
   80    85   450.000  1.364
   83    84   367.000  1.080
   85    86   553.000  0.945
   81    82   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    80.00000  109.48900
   29    33    39    75.00000  111.63000
   33    38    42    70.00000  120.00000
   33    38    60    70.00000  120.00000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    44    63.00000  111.10000
   38    33    34    35.00000  109.50000
   38    42    43    35.00000  120.00000
   38    42    46    63.00000  120.00000
   38    60    52    63.00000  120.00000
   38    60    61    35.00000  120.00000
   42    46    47    35.00000  120.00000
   42    46    49    63.00000  120.00000
   46    42    43    35.00000  120.00000
   46    49    52    63.00000  120.00000
   46    49    53    70.00000  120.00000
   49    46    47    35.00000  120.00000
   49    52    60    63.00000  120.00000
   49    52    62    70.00000  120.00000
   49    53    54    35.00000  113.00000
   52    60    61    35.00000  120.00000
   52    62    63    35.00000  113.00000
   60    38    42    63.00000  120.00000
   62    52    60    70.00000  120.00000
   53    49    52    70.00000  120.00000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.17500
   39    44    45    80.00000  120.40000
   39    44    48    81.00000  111.40000
   41    39    40    33.00000  107.80000
   44    39    40    35.00000  109.50000
   44    39    41    35.00000  109.50000
   44    48    50    83.00000  116.90000
   48    44    45    83.00000  123.40000
   48    50    51    35.00000  109.50000
   48    50    55    85.00000  109.63000
   48    50    58    50.00000  109.50000
   50    55    56    70.00000  117.00000
   50    55    57    70.00000  117.00000
   50    58    59    37.50000  110.70000
   50    58    64    70.00000  109.69300
   50    58    67    50.00000  109.50000
   55    50    51    35.00000  109.50000
   57    55    56    80.00000  126.00000
   58    50    51    37.50000  110.70000
   58    50    55    70.00000  109.69300
   58    64    65    70.00000  117.00000
   58    64    66    70.00000  117.00000
   58    67    68    83.00000  116.90000
   64    58    59    35.00000  109.50000
   66    64    65    80.00000  126.00000
   67    58    59    35.00000  109.50000
   67    58    64    85.00000  109.63000
   67    68    69    83.00000  123.40000
   67    68    70    90.00000  111.29400
   68    70    71    40.00000  117.72500
   68    70    72    65.00000  118.96000
   70    68    69    80.00000  123.72100
   70    72    73    35.00000  120.00000
   70    72    74    60.00000  123.20500
   72    70    71    35.00000  120.00000
   72    74    75    60.00000  120.93500
   72    74    83    60.00000  120.93500
   74    72    73    40.00000  117.26300
   74    75    76    35.00000  120.00000
   74    75    77    63.00000  120.00000
   74    83    80    63.00000  120.00000
   74    83    84    35.00000  120.00000
   75    77    78    35.00000  120.00000
   75    77    79    63.00000  120.00000
   77    75    76    35.00000  120.00000
   77    79    80    63.00000  120.00000
   77    79    81    70.00000  120.00000
   79    77    78    35.00000  120.00000
   79    80    83    63.00000  120.00000
   79    80    85    70.00000  120.00000
   79    81    82    35.00000  113.00000
   80    83    84    35.00000  120.00000
   80    85    86    35.00000  113.00000
   83    74    75    63.00000  120.00000
   85    80    83    70.00000  120.00000
   81    79    80    70.00000  120.00000
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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    34   0.32350  1.0 3.0
   24    29    33    38  -0.23050  1.0 1.0
   24    29    33    38   0.06200 -1.0 2.0
   24    29    33    38   0.47200  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    42  -0.16000  1.0 1.0
   29    33    38    42  -0.03200 -1.0 2.0
   29    33    38    42   0.04500  1.0 3.0
   29    33    38    60  -0.16000  1.0 1.0
   29    33    38    60  -0.03200 -1.0 2.0
   29    33    38    60   0.04500  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    44   0.56750  1.0 1.0
   29    33    39    44  -0.07550 -1.0 2.0
   29    33    39    44   0.20000  1.0 3.0
   33    38    42    43   3.62500 -1.0 2.0
   33    38    42    46   3.62500 -1.0 2.0
   33    38    60    52   3.62500 -1.0 2.0
   33    38    60    61   3.62500 -1.0 2.0
   33    39    44    45   0.30150 -1.0 2.0
   33    39    44    48   0.36750  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    38    60   0.00000  1.0 1.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    44  -0.11250  1.0 3.0
   38    33    39    40   0.43200  1.0 3.0
   38    33    39    41   0.43200  1.0 3.0
   38    33    39    44   0.56750  1.0 1.0
   38    33    39    44  -0.07550 -1.0 2.0
   38    33    39    44   0.20000  1.0 3.0
   38    42    46    47   3.62500 -1.0 2.0
   38    42    46    49   3.62500 -1.0 2.0
   42    38    60    52   3.62500 -1.0 2.0
   42    38    60    61   3.62500 -1.0 2.0
   42    46   -49    52   3.62500 -1.0 2.0
   42    46    49    53   3.62500 -1.0 2.0
   43    42    46    47   3.62500 -1.0 2.0
   43    42    46    49   3.62500 -1.0 2.0
   46    49    52    60   3.62500 -1.0 2.0
   46    49    52    62   3.62500 -1.0 2.0
   46    49    53    54   0.84100 -1.0 2.0
   47    46    49    52   3.62500 -1.0 2.0
   47    46    49    53   3.62500 -1.0 2.0
   49    52   -60    38   3.62500 -1.0 2.0
   49    52    60    61   3.62500 -1.0 2.0
   49    52    62    63   0.84100 -1.0 2.0
   52    49    53    54   0.84100 -1.0 2.0
   60    38    42    43   3.62500 -1.0 2.0
   60    38   -42    46   3.62500 -1.0 2.0
   60    52    62    63   0.84100 -1.0 2.0
   62    52    60    38   3.62500 -1.0 2.0
   62    52    60    61   3.62500 -1.0 2.0
   53    49    52    60   3.62500 -1.0 2.0
   53    49    52    62   3.62500 -1.0 2.0
   39    33    38    42   0.04150 -1.0 2.0
   39    33    38    60   0.04150 -1.0 2.0
   39    44    48    50   1.63150  1.0 1.0
   39    44    48    50   2.92000 -1.0 2.0
   40    39    44    45   0.00000  1.0 1.0
   40    39    44    48   0.00000  1.0 1.0
   41    39    44    45   0.00000  1.0 1.0
   41    39    44    48   0.00000  1.0 1.0
   44    48    50    51   0.08050  1.0 3.0
   44    48    50    55  -1.80650  1.0 1.0
   44    48    50    55   0.63900 -1.0 2.0
   44    48    50    55   0.03650  1.0 3.0
   44    48    50    58  -0.25900  1.0 1.0
   44    48    50    58  -0.47000 -1.0 2.0
   44    48    50    58   0.11750  1.0 3.0
   45    44    48    50   3.00000 -1.0 2.0
   48    50    55    56   0.30150 -1.0 2.0
   48    50    55    57   0.30150 -1.0 2.0
   48    50    58    59   0.23400  1.0 3.0
   48    50    58    64  -3.35100  1.0 1.0
   48    50    58    64  -0.37050 -1.0 2.0
   48    50    58    64   0.22400  1.0 3.0
   48    50    58    67   1.11900  1.0 1.0
   48    50    58    67  -1.16350 -1.0 2.0
   48    50    58    67  -0.34150  1.0 3.0
   50    58    64    65   0.41150 -1.0 2.0
   50    58    64    66   0.41150 -1.0 2.0
   50    58    67    68  -0.25900  1.0 1.0
   50    58    67    68  -0.47000 -1.0 2.0
   50    58    67    68   0.11750  1.0 3.0
   51    50    55    56   0.00000  1.0 1.0
   51    50    55    57   0.00000  1.0 1.0
   51    50    58    59   0.15000  1.0 3.0
   51    50    58    64  -0.11250  1.0 3.0
   51    50    58    67   0.23400  1.0 3.0
   55    50    58    59  -0.11250  1.0 3.0
   55    50    58    64  -0.30950  1.0 1.0
   55    50    58    64   1.11150 -1.0 2.0
   55    50    58    64   0.40350  1.0 3.0
   55    50    58    67  -3.35100  1.0 1.0
   55    50    58    67  -0.37050 -1.0 2.0
   55    50    58    67   0.22400  1.0 3.0
   58    50    55    56   0.41150 -1.0 2.0
   58    50    55    57   0.41150 -1.0 2.0
   58    67    68    69   3.00000 -1.0 2.0
   58    67    68    70   2.00000 -1.0 2.0
   59    58    64    65   0.00000  1.0 1.0
   59    58    64    66   0.00000  1.0 1.0
   59    58    67    68   0.08050  1.0 3.0
   64    58    67    68  -1.80650  1.0 1.0
   64    58    67    68   0.63900 -1.0 2.0
   64    58    67    68   0.03650  1.0 3.0
   67    58    64    65   0.30150 -1.0 2.0
   67    58    64    66   0.30150 -1.0 2.0
   67    68    70    71   1.63100 -1.0 2.0
   67    68    70    72  -0.56150  1.0 1.0
   67    68    70    72   2.19150 -1.0 2.0
   68    70    72    73   7.00000 -1.0 2.0
   68    70    72    74   7.00000 -1.0 2.0
   69    68    70    71   0.00000  1.0 1.0
   69    68    70    72   1.00000 -1.0 2.0
   70    72    74    75   0.15800  1.0 1.0
   70    72    74    75   1.85350 -1.0 2.0
   70    72    74    75  -0.48700  1.0 3.0
   70    72    74    83   0.15800  1.0 1.0
   70    72    74    83   1.85350 -1.0 2.0
   70    72    74    83  -0.48700  1.0 3.0
   71    70    72    73   7.00000 -1.0 2.0
   71    70    72    74   7.00000 -1.0 2.0
   72    74    75    76   3.62500 -1.0 2.0
   72    74    75    77   3.62500 -1.0 2.0
   72    74    83    80   3.62500 -1.0 2.0
   72    74    83    84   3.62500 -1.0 2.0
   73    72    74    75   0.56550  1.0 3.0
   73    72    74    83   0.56550  1.0 3.0
   74    75    77    78   3.62500 -1.0 2.0
   74    75    77    79   3.62500 -1.0 2.0
   75    74    83    80   3.62500 -1.0 2.0
   75    74    83    84   3.62500 -1.0 2.0
   75    77   -79    80   3.62500 -1.0 2.0
   75    77    79    81   3.62500 -1.0 2.0
   76    75    77    78   3.62500 -1.0 2.0
   76    75    77    79   3.62500 -1.0 2.0
   77    79    80    83   3.62500 -1.0 2.0
   77    79    80    85   3.62500 -1.0 2.0
   77    79    81    82   0.84100 -1.0 2.0
   78    77    79    80   3.62500 -1.0 2.0
   78    77    79    81   3.62500 -1.0 2.0
   79    80   -83    74   3.62500 -1.0 2.0
   79    80    83    84   3.62500 -1.0 2.0
   79    80    85    86   0.84100 -1.0 2.0
   80    79    81    82   0.84100 -1.0 2.0
   83    74    75    76   3.62500 -1.0 2.0
   83    74   -75    77   3.62500 -1.0 2.0
   83    80    85    86   0.84100 -1.0 2.0
   85    80    83    74   3.62500 -1.0 2.0
   85    80    83    84   3.62500 -1.0 2.0
   81    79    80    83   3.62500 -1.0 2.0
   81    79    80    85   3.62500 -1.0 2.0
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
   42    60    38    33   4.00000 -1.0 2.0
   46    43    42    38   1.10000 -1.0 2.0
   49    47    46    42   1.10000 -1.0 2.0
   52    53    49    46   4.00000 -1.0 2.0
   60    62    52    49   4.00000 -1.0 2.0
   52    61    60    38   1.10000 -1.0 2.0
   39    48    44    45  10.50000 -1.0 2.0
   56    50    55    57  10.50000 -1.0 2.0
   65    58    64    66  10.50000 -1.0 2.0
   67    70    68    69  10.50000 -1.0 2.0
   68    71    70    72  15.00000 -1.0 2.0
   74    73    72    70  15.00000 -1.0 2.0
   75    83    74    72   4.00000 -1.0 2.0
   77    76    75    74   1.10000 -1.0 2.0
   79    78    77    75   1.10000 -1.0 2.0
   80    81    79    77   4.00000 -1.0 2.0
   83    85    80    79   4.00000 -1.0 2.0
   80    84    83    74   1.10000 -1.0 2.0
END
