* LIGAND DATABASE FILE (OPLS2005)
*
001      89    90    158    240     462
    1     0 S   NP   _N1_     1    28.93982    93.83166   -23.79390
    2     1 S   H    _HN1     2     1.02831    22.31661   166.24572
    3     1 S   H    _H1_     3     1.02789   104.95695   -93.11950
    4     1 S   H    _H2_     4     1.02945    87.69452    15.20450
    5     1 S   CT   _CA1     5     1.50101   129.67392   130.13417
    6     5 S   HC   _HA1     6     1.09574   105.22732    73.29394
    7     5 S   CO3  _C1_     7     1.53782   112.35838   -46.97639
    8     7 S   O2Z  _O11     8     1.26391   115.06107   -46.30444
    9     7 S   O2Z  _O12     9     1.26217   114.97711   132.82529
   10     5 S   CT   _CB1    10     1.53076   107.42074  -168.78012
   11    10 S   HC   HB11    11     1.09827   109.43799   -50.12530
   12    10 S   HC   HB12    12     1.09816   110.44521    66.49728
   13    10 S   CT   _CG1    13     1.52973   112.53555  -171.11944
   14    13 S   HC   HG11    14     1.09597   110.53006   -63.40428
   15    13 S   HC   HG12    15     1.09661   109.89861    55.80989
   16    13 S   C    _CD1    16     1.51792   112.28135   176.25545
   17    16 S   O    _OE1    17     1.22727   123.30901     1.89072
   18    16 S   N    _N2_    18     1.38636   111.60750  -178.21941
   19    18 S   H    _HN2    19     1.01587   118.96703     1.98130
   20    18 S   CT1  _CA2    20     1.46195   123.40048   179.41684
   21    20 S   HC   _HA2    21     1.09734   109.36085    -2.45200
   22    20 S   C    _C2_    22     1.53446   108.61922  -118.01292
   23    22 S   O    _O2_    23     1.23048   122.29926  -148.24030
   24    20 S   CT   _CB2    32     1.53322   111.47258   119.46862
   25    24 S   HC   HB21    33     1.09600   110.07517    56.50247
   26    24 S   HC   HB22    34     1.09519   110.42711   175.69397
   27    22 S   N    _N3_    24     1.38343   113.61113    39.24791
   28    27 S   H    _HN3    25     1.01618   119.51983    -3.60391
   29    24 S   S    _SG2    35     1.82573   111.60529   -64.33725
   30    27 S   CT   _CA3    26     1.45288   123.15652   176.99189
   31    30 S   HC   HA31    27     1.09551   107.52470   -63.91497
   32    30 S   HC   HA32    28     1.09558   107.95216    52.49709
   33    29 S   CT   _C17    36     1.82601    98.78241   175.93023
   34    33 S   HC   _H19    37     1.09529   107.17758    63.90098
   35    33 S   HC   _H20    38     1.09468   108.84282   -52.97202
   36    30 S   CO3  _C3_    29     1.52943   114.12974   174.47834
   37    36 S   O2Z  _O31    30     1.26369   116.06407    -0.86931
   38    36 S   O2Z  _O32    31     1.26431   114.41082   179.19424
   39    33 S   CT   _C16    39     1.53850   113.06604  -175.44757
   40    39 S   HC   _H8_    40     1.09762   107.28533   179.90935
   41    39 S   CT   _C15    41     1.53562   114.77252    58.93622
   42    41 S   HC   _H7_    42     1.09509   112.06773   -73.15165
   43    39 S   OH   _O41    88     1.42852   109.83703   -64.54281
   44    43 S   HO   _H21    89     0.97295   107.85770   -51.25385
   45    41 S   CO4  _C14    43     1.52799   111.26925   166.66088
   46    45 S   O    _O40    44     1.23245   121.47460  -103.27266
   47    41 S   OH   _O42    86     1.42212   110.62575    47.17577
   48    47 S   HO   _H22    87     0.97320   107.97268    62.93395
   49    45 S   CT   _C13    45     1.51027   116.86745    75.63170
   50    49 S   HC   _H17    46     1.09295   109.51176   -85.89743
   51    49 S   HC   _H18    47     1.09321   111.05268    35.11599
   52    49 S   NG   _N7_    48     1.46634   108.64796   155.78372
   53    52 S   H    _H16    49     1.01618   119.15606    94.11733
   54    52 S   CG   _C12    50     1.33036   124.29768   -84.90182
   55    54 S   HC   _H15    51     1.07520   113.66067   179.12777
   56    54 S   NG   _N6_    52     1.32379   127.72000     1.26594
   57    56 S   H    _H14    53     1.01702   116.81182     6.88025
   58    56 S   C5A  _C6_    54     1.39997   127.23134  -179.69674
   59    58 S   C5B  _C5_    55     1.38592   123.26604  -162.07716
   60    59 S   N5B  _N4_    56     1.37585   110.40757   175.81858
   61    59 S   C    _C18    81     1.45237   126.89194    -2.42608
   62    61 S   O    _O43    82     1.22806   122.80823    -2.93985
   63    60 S   CRA  _C4_    57     1.31285   105.18642     0.97036
   64    63 S   HA   _H9_    58     1.08129   124.55299  -177.66737
   65    61 S   N    _N8_    83     1.37447   113.78114   177.44335
   66    65 S   H    _H23    84     1.01488   121.94348    -0.75147
   67    65 S   H    _H24    85     1.01774   121.11050   179.31987
   68    58 S   N*   _N5_    59     1.37655   131.64407    18.87407
   69    68 S   CO   _C7_    60     1.44959   127.43046    10.35551
   70    69 S   HC   _H3_    61     1.09587   107.01782    22.84030
   71    69 S   CT   _C8_    62     1.52868   117.60251   145.19123
   72    71 S   HC   _H4_    63     1.09389   113.09347    37.36662
   73    71 S   CT   _C9_    64     1.51850   101.13522   153.57880
   74    73 S   HC   _H5_    65     1.09375   113.37143  -162.80328
   75    71 S   OH   _O39    79     1.41531   112.85403   -85.88347
   76    75 S   HO   _H13    80     0.97246   107.69101    64.83656
   77    73 S   CT   _C10    66     1.52541   101.88343   -38.90119
   78    77 S   HC   _H6_    67     1.09558   112.46950   149.15932
   79    73 S   OH   _O38    77     1.42900   109.82295    76.36058
   80    79 S   HO   _H12    78     0.97269   107.35164  -178.49572
   81    69 S   OS   _O33    68     1.43628   108.04455   -94.37748
   82    77 S   CT   _C11    69     1.52655   112.86666   -85.24734
   83    82 S   HC   _H10    70     1.09444   111.43577    63.46509
   84    82 S   HC   _H11    71     1.09428   110.70122   -57.46418
   85    82 S   OS   _O34    72     1.42467   108.62007  -175.37962
   86    85 S   P3   _P1_    73     1.64965   118.36342  -132.35246
   87    86 S   O2Z  _O36    74     1.52458   103.63518  -177.93436
   88    86 S   O2Z  _O37    75     1.52554   104.38159    62.24974
   89    86 S   O2Z  _O35    76     1.52543   104.29591   -58.07445
  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   7   5   4   3
  10   5   4   2   1   1  10   6  11   6   3   1   9   5   2   1
   7   4   3   6   3   6   3   8   3  12  10   7   6   3   6   2
   2   1   1   8  12   6  11   7  12   7   4   1   9   6   3   1
   4   7   3   2   4   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    43  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    45    47    43    44  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    45    46    49    47    48    43    44  
   41    42    45    47    43    44  
   42    45    46    49    50    51    52    47    48    43    44  
   45    46    49    47    48    43  
   44    45    47  
    0  
   46    49    50    51    52    53    54    47    48  
   49    50    51    52    47  
   48    49  
    0  
   50    51    52    53    54    55    56  
   51    52    53    54  
   52    53    54  
   53    54    55    56    57    58  
   54    55    56  
   55    56    57    58    59    68  
   56    57    58  
   57    58    59    60    63    68    69    61  
   58    59    68  
   59    60    63    64    68    69    70    71    81    61    62    65  
   60    63    64    68    69    61    62    65    66    67  
   63    64    68    69    61    62    65  
   62    65    66    67    63    68  
   65    66    67  
   64    68    69    70    71    81  
   68    69  
   66    67  
   67  
    0  
   69    70    71    72    73    77    81    75  
   70    71    72    73    74    77    78    81    82    79    75    76  
   71    72    73    77    81    75  
   72    73    74    77    78    81    82    79    80    75    76  
   73    74    77    81    79    75    76  
   74    77    78    81    82    83    84    85    79    80    75    76  
   77    78    81    82    79    80    75  
   76    77    79    81  
    0  
   78    81    82    83    84    85    86    79    80  
   81    82    83    84    85    79  
   80    81    82  
    0  
   82    83    84    85  
   83    84    85    86    87    88    89  
   84    85    86  
   85    86  
   86    87    88    89  
   87    88    89  
   88    89  
   89  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   44   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   45   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   47   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.5000   0.0660   0.192400   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.2500   0.1700  -0.340900   2.2900   2.0360   0.003973653   1.685851020
   53   0.0000   0.0000   0.345100   0.9960   0.8600   0.030040813  -0.651083722
   54   2.2500   0.0500   0.227700   2.0020   1.7750   0.023028004  -0.852763146
   55   2.4200   0.0300   0.139100   1.4250   1.2500   0.008598240   0.268726247
   56   3.2500   0.1700  -0.228500   1.8650   1.6500   0.051222218  -2.220205820
   57   0.0000   0.0000   0.345100   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5500   0.0700   0.101000   2.0020   1.7750   0.001000000  -0.843144165
   59   3.5500   0.0700   0.121500   2.0020   1.7750   0.001000000  -0.843144165
   60   3.2500   0.1700  -0.563000   1.8000   1.6000   0.001000000  -0.511443539
   61   3.7500   0.1050   0.638500   1.9250   1.7000   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   63   3.5500   0.0700   0.275000   2.0020   1.7750   0.001000000  -0.843144165
   64   2.4200   0.0300   0.078000   1.3810   1.2100   0.030040813   0.268726247
   65   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   66   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   67   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   68   3.2500   0.1700   0.122000   1.8000   1.6000   0.001000000  -0.511443539
   69   3.5000   0.0660   0.027000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   79   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   80   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   81   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   82   3.5000   0.0660   0.080000   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   2.8500   0.1400  -0.760000   1.7660   1.5600   0.020110767  -0.896042159
   86   3.7400   0.2000   1.919900   2.1070   1.8700   0.005000000   0.000000000
   87   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   88   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   89   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   268.000  1.529
   39    43   320.000  1.410
   41    42   340.000  1.090
   41    45   317.000  1.522
   41    47   320.000  1.410
   45    46   570.000  1.229
   45    49   317.000  1.522
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   337.000  1.463
   52    53   434.000  1.010
   52    54   481.000  1.340
   54    55   385.000  1.083
   54    56   481.000  1.340
   56    57   434.000  1.010
   56    58   415.000  1.386
   58    59   520.000  1.370
   58    68   427.000  1.381
   59    60   410.000  1.394
   59    61   310.000  1.477
   60    63   488.000  1.335
   63    64   367.000  1.080
   63    68   477.000  1.343
   68    69   275.000  1.479
   69    70   340.000  1.090
   69    71   250.000  1.527
   69    81   320.000  1.380
   71    72   340.000  1.090
   71    73   268.000  1.529
   71    75   320.000  1.410
   73    74   340.000  1.090
   73    77   268.000  1.529
   73    79   320.000  1.410
   77    78   340.000  1.090
   77    81   320.000  1.410
   77    82   268.000  1.529
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   320.000  1.410
   85    86   230.000  1.630
   86    87   525.000  1.516
   86    88   525.000  1.516
   86    89   525.000  1.516
   79    80   553.000  0.945
   75    76   553.000  0.945
   61    62   570.000  1.229
   61    65   490.000  1.335
   65    66   434.000  1.010
   65    67   434.000  1.010
   47    48   553.000  0.945
   43    44   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    58.35000  112.70000
   33    39    43    50.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    37.50000  110.70000
   39    41    45    63.00000  111.10000
   39    41    47    50.00000  109.50000
   39    43    44    55.00000  108.50000
   41    39    40    37.50000  110.70000
   41    45    46    80.00000  120.40000
   41    45    49    70.00000  116.00000
   41    47    48    55.00000  108.50000
   45    41    42    35.00000  109.50000
   45    49    50    35.00000  109.50000
   45    49    51    35.00000  109.50000
   45    49    52    80.00000  111.64100
   49    45    46    80.00000  120.40000
   49    52    53    35.00000  118.40000
   49    52    54    50.00000  123.20000
   51    49    50    33.00000  107.80000
   52    49    50    35.00000  109.50000
   52    49    51    35.00000  109.50000
   52    54    55    45.00000  116.52200
   52    54    56    70.00000  120.00000
   54    52    53    35.00000  120.00000
   54    56    57    35.00000  120.00000
   54    56    58    65.00000  118.38100
   56    54    55    45.00000  116.52200
   56    58    59    60.00000  129.49600
   56    58    68    75.00000  119.25000
   58    56    57    20.00000  113.50000
   58    59    60    70.00000  111.00000
   58    59    61    60.00000  124.35000
   58    68    63    70.00000  109.80000
   58    68    69    65.00000  127.50000
   59    60    63    70.00000  110.00000
   59    61    62    80.00000  122.33200
   59    61    65    75.00000  113.48100
   60    63    64    35.00000  120.00000
   60    63    68    70.00000  120.00000
   63    68    69    60.00000  127.66100
   68    58    59    70.00000  106.30000
   68    63    64    35.00000  120.00000
   68    69    70    55.00000  103.44000
   68    69    71    75.00000  107.44000
   68    69    81   105.00000  106.22000
   69    71    72    45.00000  108.72000
   69    71    73    75.00000  109.43000
   69    71    75    90.00000  111.58700
   69    81    77    60.00000  109.50000
   71    69    70    45.00000  112.01100
   71    73    74    37.50000  110.70000
   71    73    77    58.35000  112.70000
   71    73    79    50.00000  109.50000
   71    75    76    55.00000  108.50000
   73    71    72    37.50000  110.70000
   73    77    78    37.50000  110.70000
   73    77    81    50.00000  109.50000
   73    77    82    58.35000  112.70000
   73    79    80    55.00000  108.50000
   77    73    74    37.50000  110.70000
   77    82    83    37.50000  110.70000
   77    82    84    37.50000  110.70000
   77    82    85    50.00000  109.50000
   81    69    70    35.00000  109.50000
   81    69    71    90.00000  108.56700
   81    77    78    35.00000  109.50000
   82    77    78    37.50000  110.70000
   82    77    81    50.00000  109.50000
   82    85    86    80.00000  112.68000
   84    82    83    33.00000  107.80000
   85    82    83    35.00000  109.50000
   85    82    84    35.00000  109.50000
   85    86    87   100.00000  107.00000
   85    86    88   100.00000  107.00000
   85    86    89   100.00000  107.00000
   88    86    87   140.00000  114.00000
   89    86    87   140.00000  114.00000
   89    86    88   140.00000  114.00000
   79    73    74    35.00000  109.50000
   79    73    77    50.00000  109.50000
   75    71    72    35.00000  109.50000
   75    71    73    50.00000  109.50000
   61    59    60    65.00000  122.69000
   61    65    66    35.00000  119.80000
   61    65    67    35.00000  119.80000
   65    61    62    80.00000  122.90000
   67    65    66    35.00000  120.00000
   47    41    42    35.00000  109.50000
   47    41    45    90.00000  109.61100
   43    39    40    35.00000  109.50000
   43    39    41    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.44750  1.0 1.0
   29    33    39    41  -0.17800 -1.0 2.0
   29    33    39    41   0.20200  1.0 3.0
   29    33    39    43   0.56750  1.0 1.0
   29    33    39    43  -0.07550 -1.0 2.0
   29    33    39    43   0.20000  1.0 3.0
   33    39    41    42   0.15000  1.0 3.0
   33    39    41    45  -0.95700  1.0 1.0
   33    39    41    45  -0.18200 -1.0 2.0
   33    39    41    45   0.29450  1.0 3.0
   33    39    41    47   0.86500  1.0 1.0
   33    39    41    47  -0.17500 -1.0 2.0
   33    39    41    47   0.20800  1.0 3.0
   33    39    43    44  -0.11600  1.0 1.0
   33    39    43    44  -0.09450 -1.0 2.0
   33    39    43    44   0.21250  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    43   0.23400  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    43   0.23400  1.0 3.0
   39    41    45    46   0.30150 -1.0 2.0
   39    41    45    49   0.60050  1.0 1.0
   39    41    45    49   0.05600 -1.0 2.0
   39    41    45    49   0.26150  1.0 3.0
   39    41    47    48  -0.11600  1.0 1.0
   39    41    47    48  -0.09450 -1.0 2.0
   39    41    47    48   0.21250  1.0 3.0
   40    39    41    42   0.15000  1.0 3.0
   40    39    41    45  -0.11250  1.0 3.0
   40    39    41    47   0.23400  1.0 3.0
   40    39    43    44   0.19450  1.0 3.0
   41    39    43    44  -0.11600  1.0 1.0
   41    39    43    44  -0.09450 -1.0 2.0
   41    39    43    44   0.21250  1.0 3.0
   41    45    49    50   0.00000  1.0 1.0
   41    45    49    51   0.00000  1.0 1.0
   41    45    49    52   0.65300  1.0 1.0
   41    45    49    52  -0.03850 -1.0 2.0
   41    45    49    52   0.33900  1.0 3.0
   42    41    45    46   0.00000  1.0 1.0
   42    41    45    49   0.00000  1.0 1.0
   42    41    47    48   0.19450  1.0 3.0
   45    41    47    48   0.91850  1.0 1.0
   45    41    47    48   0.57950  1.0 3.0
   45    49    52    53   0.00000  1.0 1.0
   45    49    52    54  -0.12500  1.0 1.0
   45    49    52    54  -0.12500 -1.0 2.0
   45    49    52    54   0.25000  1.0 3.0
   46    45    49    50   0.00000  1.0 1.0
   46    45    49    51   0.00000  1.0 1.0
   46    45    49    52   0.30150 -1.0 2.0
   49    52    54    55  -0.09200  1.0 1.0
   49    52    54    55   0.68550 -1.0 2.0
   49    52    54    56   3.96800 -1.0 2.0
   50    49    52    53   0.00000  1.0 1.0
   50    49    52    54   0.08850  1.0 3.0
   51    49    52    53   0.00000  1.0 1.0
   51    49    52    54   0.08850  1.0 3.0
   52    54    56    57   1.50000 -1.0 2.0
   52    54    56    58  -0.27700  1.0 1.0
   52    54    56    58   1.87200 -1.0 2.0
   53    52    54    55   1.00000 -1.0 2.0
   53    52    54    56   1.50000 -1.0 2.0
   54    56    58    59   0.00750  1.0 1.0
   54    56    58    59  -0.23950 -1.0 2.0
   54    56    58    59  -0.39650 -1.0 4.0
   54    56    58    68   0.96250 -1.0 2.0
   55    54    56    57   1.00000 -1.0 2.0
   55    54    56    58   0.00000  1.0 1.0
   56    58    59    60   3.62500 -1.0 2.0
   56    58    59    61   3.62500 -1.0 2.0
   56    58    68    63   3.62500 -1.0 2.0
   56    58    68    69   3.62500 -1.0 2.0
   57    56    58    59   1.75000 -1.0 2.0
   57    56    58    68   1.75000 -1.0 2.0
   58    59   -60    63   2.40000 -1.0 2.0
   58    59    61    62   1.05000 -1.0 2.0
   58    59    61    65   0.75700  1.0 1.0
   58    59    61    65   0.34650 -1.0 2.0
   58    59    61    65   0.33000  1.0 3.0
   58    59    61    65  -0.28100 -1.0 4.0
   58    68    69    70   0.00000  1.0 1.0
   58    68    69    71   1.10250  1.0 1.0
   58    68    69    71   0.01650 -1.0 2.0
   58    68    69    71   0.39100  1.0 3.0
   58    68    69    81   0.10350  1.0 1.0
   58    68    69    81  -0.15350 -1.0 2.0
   59    58   -68    63   1.40000 -1.0 2.0
   59    58    68    69   0.81400  1.0 1.0
   59    58    68    69   1.55550 -1.0 2.0
   59    60    63    64   5.00000 -1.0 2.0
   59    60   -63    68   5.00000 -1.0 2.0
   59    61    65    66   2.56700 -1.0 2.0
   59    61    65    67   2.56700 -1.0 2.0
   60    59    61    62   1.05000 -1.0 2.0
   60    59    61    65   1.61600  1.0 1.0
   60    59    61    65  -0.04750 -1.0 2.0
   60    59    61    65   0.11700  1.0 3.0
   60    63   -68    58   2.32500 -1.0 2.0
   60    63    68    69   3.62500 -1.0 2.0
   63    68    69    70   0.00000  1.0 1.0
   63    68    69    71   1.10250  1.0 1.0
   63    68    69    71   0.01650 -1.0 2.0
   63    68    69    71   0.39100  1.0 3.0
   63    68    69    81   0.10350  1.0 1.0
   63    68    69    81  -0.15350 -1.0 2.0
   64    63    68    58   2.32500 -1.0 2.0
   64    63    68    69   3.62500 -1.0 2.0
   68    58   -59    60   5.37500 -1.0 2.0
   68    58    59    61   3.62500 -1.0 2.0
   68    69    71    72   0.15000  1.0 3.0
   68    69    71    73  -0.64600  1.0 1.0
   68    69    71    73   0.58400 -1.0 2.0
   68    69    71    75   2.76900  1.0 1.0
   68    69    71    75  -0.24350 -1.0 2.0
   68    69    71    75  -0.78250  1.0 3.0
   68    69    81    77  -2.37750  1.0 1.0
   68    69    81    77  -0.08150 -1.0 2.0
   68    69    81    77   0.59000  1.0 3.0
   69    71    73    74   0.15000  1.0 3.0
   69    71   -73    77   3.97050  1.0 1.0
   69    71    73    79   0.86500  1.0 1.0
   69    71    73    79  -0.17500 -1.0 2.0
   69    71    73    79   0.20800  1.0 3.0
   69    71    75    76  -0.11600  1.0 1.0
   69    71    75    76  -0.09450 -1.0 2.0
   69    71    75    76   0.21250  1.0 3.0
   70    69    71    72   0.15000  1.0 3.0
   70    69    71    73   0.15000  1.0 3.0
   70    69    71    75   0.23400  1.0 3.0
   70    69    81    77   0.37050  1.0 3.0
   71    69   -81    77   0.06250  1.0 1.0
   71    69   -81    77  -0.01100 -1.0 2.0
   71    69   -81    77   0.28050  1.0 3.0
   71    73    77    78   0.15000  1.0 3.0
   71    73   -77    81   0.62750  1.0 1.0
   71    73   -77    81  -0.30950 -1.0 2.0
   71    73   -77    81   0.27300  1.0 3.0
   71    73    77    82   0.56750  1.0 1.0
   71    73    77    82  -0.07550 -1.0 2.0
   71    73    77    82   0.20000  1.0 3.0
   71    73    79    80  -0.11600  1.0 1.0
   71    73    79    80  -0.09450 -1.0 2.0
   71    73    79    80   0.21250  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    77   0.15000  1.0 3.0
   72    71    73    79   0.23400  1.0 3.0
   72    71    75    76   0.19450  1.0 3.0
   73    71    75    76  -0.11600  1.0 1.0
   73    71    75    76  -0.09450 -1.0 2.0
   73    71    75    76   0.21250  1.0 3.0
   73    77   -81    69   0.06250  1.0 1.0
   73    77   -81    69  -0.01100 -1.0 2.0
   73    77   -81    69   0.28050  1.0 3.0
   73    77    82    83   0.15000  1.0 3.0
   73    77    82    84   0.15000  1.0 3.0
   73    77    82    85   0.62750  1.0 1.0
   73    77    82    85  -0.30950 -1.0 2.0
   73    77    82    85   0.27300  1.0 3.0
   74    73    77    78   0.15000  1.0 3.0
   74    73    77    81   0.23400  1.0 3.0
   74    73    77    82   0.15000  1.0 3.0
   74    73    79    80   0.19450  1.0 3.0
   77    73    79    80  -0.11600  1.0 1.0
   77    73    79    80  -0.09450 -1.0 2.0
   77    73    79    80   0.21250  1.0 3.0
   77    82    85    86  -2.65550  1.0 1.0
   77    82    85    86  -0.22350 -1.0 2.0
   77    82    85    86   0.24150  1.0 3.0
   78    77    81    69   0.37050  1.0 3.0
   78    77    82    83   0.15000  1.0 3.0
   78    77    82    84   0.15000  1.0 3.0
   78    77    82    85   0.23400  1.0 3.0
   81    69    71    72   0.23400  1.0 3.0
   81    69   -71    73   0.62750  1.0 1.0
   81    69   -71    73  -0.30950 -1.0 2.0
   81    69   -71    73   0.27300  1.0 3.0
   81    69    71    75   3.69350  1.0 1.0
   81    69    71    75  -1.82950 -1.0 2.0
   81    77    82    83   0.23400  1.0 3.0
   81    77    82    84   0.23400  1.0 3.0
   81    77    82    85   1.11900  1.0 1.0
   81    77    82    85  -1.16350 -1.0 2.0
   81    77    82    85  -0.34150  1.0 3.0
   82    77    81    69   0.06250  1.0 1.0
   82    77    81    69  -0.01100 -1.0 2.0
   82    77    81    69   0.28050  1.0 3.0
   82    85    86    87   0.00000  1.0 1.0
   82    85    86    88   0.00000  1.0 1.0
   82    85    86    89   0.00000  1.0 1.0
   83    82    85    86   0.03000  1.0 3.0
   84    82    85    86   0.03000  1.0 3.0
   79    73    77    78   0.23400  1.0 3.0
   79    73    77    81   3.69350  1.0 1.0
   79    73    77    81  -1.82950 -1.0 2.0
   79    73    77    82   0.86500  1.0 1.0
   79    73    77    82  -0.17500 -1.0 2.0
   79    73    77    82   0.20800  1.0 3.0
   75    71    73    74   0.23400  1.0 3.0
   75    71    73    77   0.86500  1.0 1.0
   75    71    73    77  -0.17500 -1.0 2.0
   75    71    73    77   0.20800  1.0 3.0
   75    71    73    79   3.75450  1.0 1.0
   61    59    60    63   3.62500 -1.0 2.0
   62    61    65    66   2.45000 -1.0 2.0
   62    61    65    67   2.45000 -1.0 2.0
   47    41    45    46   0.30150 -1.0 2.0
   47    41    45    49   0.55300  1.0 1.0
   47    41    45    49   1.25850 -1.0 2.0
   47    41    45    49  -0.23600  1.0 3.0
   43    39    41    42   0.23400  1.0 3.0
   43    39    41    45  -0.09450  1.0 1.0
   43    39    41    45  -1.12950 -1.0 2.0
   43    39    41    45   0.54000  1.0 3.0
   43    39    41    47   3.75450  1.0 1.0
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
   37    30    36    38  10.50000 -1.0 2.0
   41    49    45    46  10.50000 -1.0 2.0
   49    53    52    54   1.00000 -1.0 2.0
   56    55    54    52  10.50000 -1.0 2.0
   57    54    56    58   1.00000 -1.0 2.0
   59    68    58    56   4.00000 -1.0 2.0
   61    60    59    58   4.00000 -1.0 2.0
   68    64    63    60   1.10000 -1.0 2.0
   63    69    68    58   4.00000 -1.0 2.0
   59    65    61    62  10.50000 -1.0 2.0
   67    61    65    66   1.00000 -1.0 2.0
END
