* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    155    249     465
    1     0 S   NP   _N1_     1    28.81699    94.47115   -19.50339
    2     1 S   H    _HN1     2     1.02788    84.77712   -76.63763
    3     1 S   H    _H1_     3     1.02961    94.84951    31.29459
    4     1 S   H    _H2_     4     1.02838    31.80362   146.35128
    5     1 S   CT   _CA1     5     1.50115   141.69433   163.64603
    6     5 S   HC   _HA1     6     1.09589   105.21589    49.57303
    7     5 S   CO3  _C1_     7     1.53709   112.25207   -70.45630
    8     7 S   O2Z  _O11     8     1.26330   115.09568   -49.14597
    9     7 S   O2Z  _O12     9     1.26230   114.83740   129.87431
   10     5 S   CT   _CB1    10     1.53056   107.37981   167.16897
   11    10 S   HC   HB11    11     1.09819   109.07348   -52.79833
   12    10 S   HC   HB12    12     1.09826   110.52218    63.62182
   13    10 S   CT   _CG1    13     1.53035   112.78489  -174.07580
   14    13 S   HC   HG11    14     1.09592   110.22156   -64.75139
   15    13 S   HC   HG12    15     1.09633   110.19920    54.44714
   16    13 S   C    _CD1    16     1.51844   112.09548   174.42961
   17    16 S   O    _OE1    17     1.22751   123.12371   -10.98743
   18    16 S   N    _N2_    18     1.38615   111.86653   169.83819
   19    18 S   H    _HN2    19     1.01591   119.04951     0.48173
   20    18 S   CT1  _CA2    20     1.46317   123.27795  -179.08914
   21    20 S   HC   _HA2    21     1.09738   109.25132   -16.54165
   22    20 S   C    _C2_    22     1.53399   108.26795  -132.20353
   23    22 S   O    _O2_    23     1.23007   122.27695  -145.85283
   24    20 S   CT   _CB2    32     1.53473   111.59470   105.55823
   25    24 S   HC   HB21    33     1.09575   109.71879    55.54172
   26    24 S   HC   HB22    34     1.09511   110.64725   174.43113
   27    22 S   N    _N3_    24     1.38518   113.31841    41.49354
   28    27 S   H    _HN3    25     1.01533   118.91263    -0.52152
   29    24 S   S    _SG2    35     1.82577   111.84670   -65.70959
   30    27 S   CT   _CA3    26     1.45446   123.43261   175.10847
   31    30 S   HC   HA31    27     1.09524   109.21503    24.76060
   32    30 S   HC   HA32    28     1.09494   107.12614   141.76942
   33    29 S   CT   _C21    36     1.82504    99.06533   165.87917
   34    33 S   HC   _H3_    37     1.09519   108.11018   -51.40074
   35    33 S   HC   _H4_    38     1.09532   108.18200    64.93718
   36    30 S   CO3  _C3_    29     1.52929   113.13516   -98.69614
   37    36 S   O2Z  _O31    30     1.26403   115.41867   -43.93756
   38    36 S   O2Z  _O32    31     1.26357   114.96925   136.99665
   39    33 S   CT   _C22    39     1.53619   113.55474  -173.10593
   40    39 S   HC   _H47    40     1.09933   108.46758   179.14271
   41    39 S   CO4  _C11    41     1.52479   110.71095    63.26766
   42    41 S   O    _O21    42     1.22348   125.10785  -109.36734
   43    39 S   CT   _C20    79     1.53198   113.01471   -62.18660
   44    43 S   HC   _H43    80     1.09495   110.66511   -45.95206
   45    43 S   HC   _H44    81     1.09464   112.50661    76.04169
   46    41 S   OS   _O25    43     1.36621   109.35453    70.55690
   47    43 S   OH   _O24    82     1.42485   109.05067  -164.04425
   48    47 S   HO   _H49    83     0.97260   107.00123  -178.63413
   49    46 S   CT   _C19    44     1.45242   117.77902  -179.92598
   50    49 S   HC   _H42    45     1.09839   109.00539   -31.03354
   51    49 S   CT   _C12    46     1.53544   108.54102    86.23042
   52    51 S   HC   _H33    47     1.09827   109.47850   -42.90495
   53    51 S   HC   _H34    48     1.09402   108.81396  -156.98817
   54    49 S   CT   _C14    62     1.53727   106.78143  -149.10888
   55    54 S   HC   _H37    63     1.09987   109.69781   -36.26857
   56    51 S   CM   _C6_    49     1.51050   114.32743    79.98575
   57    54 S   CM   _C4_    64     1.49757   114.95478    83.16899
   58    56 S   CT   _C15    50     1.51340   119.03347    85.17360
   59    58 S   HC   _H38    51     1.10265   107.70475   179.10431
   60    57 S   CO4  _C5_    65     1.47434   108.58861   146.33401
   61    60 S   O    _O20    66     1.21733   127.23606   169.69683
   62    57 S   CM   _C8_    68     1.33653   130.61151   -32.50208
   63    62 S   HC   _H27    69     1.08391   121.56361    -0.99347
   64    62 S   HC   _H28    70     1.08554   121.62152   179.29086
   65    56 S   CM   _C9_    76     1.34369   120.23747   -97.13014
   66    65 S   HC   _H29    77     1.08488   121.73699  -178.82880
   67    65 S   HC   _H30    78     1.08395   121.20817     1.15927
   68    58 S   CT   _C13    52     1.53454   113.91479    61.61907
   69    68 S   HC   _H35    53     1.09537   113.16224   -50.47349
   70    68 S   HC   _H36    54     1.09536   111.52263    70.10808
   71    82 S   OS   _O22    67     1.44737   108.34844   177.83300
   72    68 S   CT   _C17    55     1.52371   104.12708  -170.30570
   73    72 S   HC   _H40    56     1.09598   110.91414   -89.83654
   74    72 S   CM   _C7_    57     1.50480   103.78773    28.72301
   75    72 S   OH   _O23    74     1.41602   110.75785   148.18554
   76    75 S   HO   _H48    75     0.97254   107.34815    55.85403
   77    58 S   CT   _C16    58     1.54640   118.16151   -60.63758
   78    77 S   HC   _H39    59     1.09901   109.22528   -83.55971
   79    74 S   CM   _C10    71     1.34012   123.66991   178.30939
   80    79 S   HC   _H31    72     1.08494   120.99512    -3.06599
   81    79 S   HC   _H32    73     1.08446   121.36790   176.78228
   82    77 S   CT   _C18    60     1.54395   116.11458    40.04816
   83    82 S   HC   _H41    61     1.09794   111.22527    60.59565
  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
  11   5   4   2   1   1  10   7  10   3   5   3   2  10   1   1
  16   8  14   5   4  15   7  13   9  17   9   8   3   4   1   1
   4   1   1  11   6   5   5  10   5   9   3   1   6   3   3   1
   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    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    46    43    44    45    47  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    46    49    43    44    45    47    48  
   41    42    46    43    44    45    47  
   42    46    49    50    51    54    43    44    45    47  
   46    49    43  
   44    45    47    48    46  
   45    47    48  
   47    48  
   49    50    51    52    53    56    82    54    55    57  
   48  
    0  
   50    51    52    53    56    58    77    82    83    54    55    57    60    71    62    65  
   51    52    53    56    82    54    55    57  
   52    53    56    58    59    68    77    82    54    55    57    65    66    67  
   53    56    58    54    65  
   56    58    54    65  
   55    57    60    61    71    62    63    64    56    58    74    77    78    82    83  
   57    60    71    62    77    82    83  
   58    59    68    69    70    72    74    77    78    82    65    66    67  
   60    61    71    62    63    64    77    82    83  
   59    68    69    70    72    73    74    77    78    82    83    71    79    75    65    66    67  
   68    69    70    72    74    77    78    82    65  
   61    71    62    63    64    77    82    83  
   71    62    82  
   63    64    71    82  
   64  
    0  
   66    67    68    77  
   67  
    0  
   69    70    72    73    74    77    78    82    79    75    76  
   70    72    73    74    77    75  
   72    73    74    77    75  
   74    77    78    82    83  
   73    74    77    78    82    79    80    81    75    76  
   74    77    79    75    76  
   77    78    82    83    79    80    81    75    76  
   76    77    79  
    0  
   78    82    83    79    80    81  
   82    83    79  
   80    81    82  
   81  
    0  
   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   0.047500   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   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   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
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   317.000  1.522
   39    43   268.000  1.529
   41    42   570.000  1.229
   41    46   214.000  1.327
   46    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    54   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    56   317.000  1.510
   56    58   317.000  1.510
   56    65   549.000  1.340
   58    59   340.000  1.090
   58    68   268.000  1.529
   58    77   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    72   268.000  1.529
   72    73   340.000  1.090
   72    74   317.000  1.510
   72    75   320.000  1.410
   74    77   317.000  1.510
   74    79   549.000  1.340
   77    78   340.000  1.090
   77    82   268.000  1.529
   82    83   340.000  1.090
   82    54   268.000  1.529
   82    71   320.000  1.410
   54    55   340.000  1.090
   54    57   317.000  1.510
   57    60   320.000  1.462
   57    62   549.000  1.340
   60    61   570.000  1.229
   60    71   214.000  1.327
   62    63   340.000  1.080
   62    64   340.000  1.080
   79    80   340.000  1.080
   79    81   340.000  1.080
   75    76   553.000  0.945
   65    66   340.000  1.080
   65    67   340.000  1.080
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    47   320.000  1.410
   47    48   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    63.00000  111.10000
   33    39    43    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    46    81.00000  111.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    47    50.00000  109.50000
   41    39    40    35.00000  109.50000
   41    46    49    83.00000  116.90000
   46    41    42    83.00000  123.40000
   46    49    50    35.00000  109.50000
   46    49    51    50.00000  109.50000
   46    49    54    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    56    70.00000  112.02700
   49    54    82    58.35000  112.70000
   49    54    55    37.50000  110.70000
   49    54    57    70.00000  112.02700
   51    49    50    37.50000  110.70000
   51    56    58    65.00000  117.92700
   51    56    65    70.00000  124.00000
   53    51    52    33.00000  107.80000
   56    51    52    35.00000  109.50000
   56    51    53    35.00000  109.50000
   56    58    59    35.00000  109.50000
   56    58    68    70.00000  112.02700
   56    58    77    70.00000  112.02700
   56    65    66    35.00000  120.00000
   56    65    67    35.00000  120.00000
   58    68    69    37.50000  110.70000
   58    68    70    37.50000  110.70000
   58    68    72    58.35000  112.70000
   58    77    74    70.00000  112.02700
   58    77    78    37.50000  110.70000
   58    77    82    58.35000  112.70000
   68    58    59    37.50000  110.70000
   68    72    73    37.50000  110.70000
   68    72    74    70.00000  112.02700
   68    72    75    50.00000  109.50000
   70    68    69    33.00000  107.80000
   72    68    69    37.50000  110.70000
   72    68    70    37.50000  110.70000
   72    74    77    65.00000  117.92700
   72    74    79    70.00000  124.00000
   72    75    76    55.00000  108.50000
   74    72    73    35.00000  109.50000
   74    77    78    35.00000  109.50000
   74    77    82    70.00000  112.02700
   74    79    80    35.00000  120.00000
   74    79    81    35.00000  120.00000
   77    58    59    37.50000  110.70000
   77    58    68    58.35000  112.70000
   77    82    83    37.50000  110.70000
   77    82    54    58.35000  112.70000
   77    82    71    50.00000  109.50000
   82    77    78    37.50000  110.70000
   82    54    55    37.50000  110.70000
   82    54    57    70.00000  112.02700
   82    71    60    83.00000  116.90000
   54    49    50    37.50000  110.70000
   54    49    51    58.35000  112.70000
   54    82    83    37.50000  110.70000
   54    57    60    65.00000  116.34900
   54    57    62    70.00000  124.00000
   57    54    55    35.00000  109.50000
   57    60    61    80.00000  123.72100
   57    60    71    90.00000  111.29400
   57    62    63    35.00000  120.00000
   57    62    64    35.00000  120.00000
   71    82    83    35.00000  109.50000
   71    82    54    50.00000  109.50000
   71    60    61    83.00000  123.40000
   62    57    60    65.00000  118.96000
   64    62    63    35.00000  117.00000
   79    74    77    70.00000  124.00000
   81    79    80    35.00000  117.00000
   75    72    73    35.00000  109.50000
   75    72    74    90.00000  110.39200
   65    56    58    70.00000  124.00000
   67    65    66    35.00000  117.00000
   43    39    40    37.50000  110.70000
   43    39    41    63.00000  111.10000
   43    47    48    55.00000  108.50000
   45    43    44    33.00000  107.80000
   47    43    44    35.00000  109.50000
   47    43    45    35.00000  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   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    46   0.36750  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    47   0.86500  1.0 1.0
   33    39    43    47  -0.17500 -1.0 2.0
   33    39    43    47   0.20800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    43   0.15000  1.0 3.0
   39    41    46    49   1.63150  1.0 1.0
   39    41    46    49   2.92000 -1.0 2.0
   39    43    47    48  -0.11600  1.0 1.0
   39    43    47    48  -0.09450 -1.0 2.0
   39    43    47    48   0.21250  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    46   0.00000  1.0 1.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    47   0.23400  1.0 3.0
   41    39    43    44  -0.11250  1.0 3.0
   41    39    43    45  -0.11250  1.0 3.0
   41    39    43    47  -0.09450  1.0 1.0
   41    39    43    47  -1.12950 -1.0 2.0
   41    39    43    47   0.54000  1.0 3.0
   41    46    49    50   0.08050  1.0 3.0
   41    46    49    51  -0.25900  1.0 1.0
   41    46    49    51  -0.47000 -1.0 2.0
   41    46    49    51   0.11750  1.0 3.0
   41    46    49    54  -0.25900  1.0 1.0
   41    46    49    54  -0.47000 -1.0 2.0
   41    46    49    54   0.11750  1.0 3.0
   42    41    46    49   3.00000 -1.0 2.0
   46    49    51    52   0.23400  1.0 3.0
   46    49    51    53   0.23400  1.0 3.0
   46    49    51    56   0.61850  1.0 1.0
   46    49    51    56  -0.22750 -1.0 2.0
   46    49    51    56   0.15300  1.0 3.0
   46    49    54    82   0.62750  1.0 1.0
   46    49    54    82  -0.30950 -1.0 2.0
   46    49    54    82   0.27300  1.0 3.0
   46    49    54    55   0.23400  1.0 3.0
   46    49    54    57   0.61850  1.0 1.0
   46    49    54    57  -0.22750 -1.0 2.0
   46    49    54    57   0.15300  1.0 3.0
   49    51    56    58   0.46850  1.0 1.0
   49    51    56    58   0.08550 -1.0 2.0
   49    51    56    58   0.09800  1.0 3.0
   49    51    56    65   0.09850  1.0 1.0
   49    51    56    65   0.15250 -1.0 2.0
   49    51    56    65  -0.50650  1.0 3.0
   49    54    57    60   0.09700  1.0 1.0
   49    54    57    60   0.15600 -1.0 2.0
   49    54    57    60  -0.50800  1.0 3.0
   49    54    57    62   0.09850  1.0 1.0
   49    54    57    62   0.15250 -1.0 2.0
   49    54    57    62  -0.50650  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.15000  1.0 3.0
   50    49    51    56   0.15000  1.0 3.0
   50    49    54    82   0.15000  1.0 3.0
   50    49    54    55   0.15000  1.0 3.0
   50    49    54    57   0.15000  1.0 3.0
   51    49    54    82   0.56750  1.0 1.0
   51    49    54    82  -0.07550 -1.0 2.0
   51    49    54    82   0.20000  1.0 3.0
   51    49    54    55   0.15000  1.0 3.0
   51    49    54    57   0.34400  1.0 1.0
   51    49    54    57   0.09450 -1.0 2.0
   51    49    54    57   0.11100  1.0 3.0
   51    56    58    59   0.34800  1.0 3.0
   51    56    58    68   0.46850  1.0 1.0
   51    56    58    68   0.08550 -1.0 2.0
   51    56    58    68   0.09800  1.0 3.0
   51    56    58    77   0.46850  1.0 1.0
   51    56    58    77   0.08550 -1.0 2.0
   51    56    58    77   0.09800  1.0 3.0
   51    56    65    66   7.00000 -1.0 2.0
   51    56    65    67   7.00000 -1.0 2.0
   52    51    56    58   0.34800  1.0 3.0
   52    51    56    65   0.00000  1.0 1.0
   53    51    56    58   0.34800  1.0 3.0
   53    51    56    65   0.00000  1.0 1.0
   56    58    68    69   0.15000  1.0 3.0
   56    58    68    70   0.15000  1.0 3.0
   56    58    68    72   0.34400  1.0 1.0
   56    58    68    72   0.09450 -1.0 2.0
   56    58    68    72   0.11100  1.0 3.0
   56    58    77    74   0.31000  1.0 1.0
   56    58    77    74   0.14700 -1.0 2.0
   56    58    77    74   0.07550  1.0 3.0
   56    58    77    78   0.15000  1.0 3.0
   56    58    77    82   0.34400  1.0 1.0
   56    58    77    82   0.09450 -1.0 2.0
   56    58    77    82   0.11100  1.0 3.0
   58    56    65    66   7.00000 -1.0 2.0
   58    56    65    67   7.00000 -1.0 2.0
   58    68    72    73   0.15000  1.0 3.0
   58    68   -72    74   0.34400  1.0 1.0
   58    68   -72    74   0.09450 -1.0 2.0
   58    68   -72    74   0.11100  1.0 3.0
   58    68    72    75   0.86500  1.0 1.0
   58    68    72    75  -0.17500 -1.0 2.0
   58    68    72    75   0.20800  1.0 3.0
   58    77    82    83   0.15000  1.0 3.0
   58    77    82    54   0.56750  1.0 1.0
   58    77    82    54  -0.07550 -1.0 2.0
   58    77    82    54   0.20000  1.0 3.0
   58    77    82    71   0.62750  1.0 1.0
   58    77    82    71  -0.30950 -1.0 2.0
   58    77    82    71   0.27300  1.0 3.0
   59    58    68    69   0.15000  1.0 3.0
   59    58    68    70   0.15000  1.0 3.0
   59    58    68    72   0.15000  1.0 3.0
   59    58    77    74   0.15000  1.0 3.0
   59    58    77    78   0.15000  1.0 3.0
   59    58    77    82   0.15000  1.0 3.0
   68    58   -77    74   0.34400  1.0 1.0
   68    58   -77    74   0.09450 -1.0 2.0
   68    58   -77    74   0.11100  1.0 3.0
   68    58    77    78   0.15000  1.0 3.0
   68    58    77    82   0.56750  1.0 1.0
   68    58    77    82  -0.07550 -1.0 2.0
   68    58    77    82   0.20000  1.0 3.0
   68    72   -74    77   0.46850  1.0 1.0
   68    72   -74    77   0.08550 -1.0 2.0
   68    72   -74    77   0.09800  1.0 3.0
   68    72    74    79   0.09850  1.0 1.0
   68    72    74    79   0.15250 -1.0 2.0
   68    72    74    79  -0.50650  1.0 3.0
   68    72    75    76  -0.11600  1.0 1.0
   68    72    75    76  -0.09450 -1.0 2.0
   68    72    75    76   0.21250  1.0 3.0
   69    68    72    73   0.15000  1.0 3.0
   69    68    72    74   0.15000  1.0 3.0
   69    68    72    75   0.23400  1.0 3.0
   70    68    72    73   0.15000  1.0 3.0
   70    68    72    74   0.15000  1.0 3.0
   70    68    72    75   0.23400  1.0 3.0
   72    74   -77    58   0.46850  1.0 1.0
   72    74   -77    58   0.08550 -1.0 2.0
   72    74   -77    58   0.09800  1.0 3.0
   72    74    77    78   0.34800  1.0 3.0
   72    74    77    82   0.46850  1.0 1.0
   72    74    77    82   0.08550 -1.0 2.0
   72    74    77    82   0.09800  1.0 3.0
   72    74    79    80   7.00000 -1.0 2.0
   72    74    79    81   7.00000 -1.0 2.0
   73    72    74    77   0.34800  1.0 3.0
   73    72    74    79   0.00000  1.0 1.0
   73    72    75    76   0.19450  1.0 3.0
   74    72    75    76  -0.07800  1.0 1.0
   74    72    75    76  -0.21500 -1.0 2.0
   74    72    75    76  -0.03150  1.0 3.0
   74    77    82    83   0.15000  1.0 3.0
   74    77    82    54   0.34400  1.0 1.0
   74    77    82    54   0.09450 -1.0 2.0
   74    77    82    54   0.11100  1.0 3.0
   74    77    82    71   0.61850  1.0 1.0
   74    77    82    71  -0.22750 -1.0 2.0
   74    77    82    71   0.15300  1.0 3.0
   77    58    68    69   0.15000  1.0 3.0
   77    58    68    70   0.15000  1.0 3.0
   77    58   -68    72   0.56750  1.0 1.0
   77    58   -68    72  -0.07550 -1.0 2.0
   77    58   -68    72   0.20000  1.0 3.0
   77    74    79    80   7.00000 -1.0 2.0
   77    74    79    81   7.00000 -1.0 2.0
   77    82    54    49   0.56750  1.0 1.0
   77    82    54    49  -0.07550 -1.0 2.0
   77    82    54    49   0.20000  1.0 3.0
   77    82    54    55   0.15000  1.0 3.0
   77    82    54    57   0.34400  1.0 1.0
   77    82    54    57   0.09450 -1.0 2.0
   77    82    54    57   0.11100  1.0 3.0
   77    82    71    60  -0.25900  1.0 1.0
   77    82    71    60  -0.47000 -1.0 2.0
   77    82    71    60   0.11750  1.0 3.0
   78    77    82    83   0.15000  1.0 3.0
   78    77    82    54   0.15000  1.0 3.0
   78    77    82    71   0.23400  1.0 3.0
   82    54   -57    60   0.09700  1.0 1.0
   82    54   -57    60   0.15600 -1.0 2.0
   82    54   -57    60  -0.50800  1.0 3.0
   82    54    57    62   0.09850  1.0 1.0
   82    54    57    62   0.15250 -1.0 2.0
   82    54    57    62  -0.50650  1.0 3.0
   83    82    54    49   0.15000  1.0 3.0
   83    82    54    55   0.15000  1.0 3.0
   83    82    54    57   0.15000  1.0 3.0
   83    82    71    60   0.08050  1.0 3.0
   54    49    51    52   0.15000  1.0 3.0
   54    49    51    53   0.15000  1.0 3.0
   54    49    51    56   0.34400  1.0 1.0
   54    49    51    56   0.09450 -1.0 2.0
   54    49    51    56   0.11100  1.0 3.0
   54    82   -71    60  -0.25900  1.0 1.0
   54    82   -71    60  -0.47000 -1.0 2.0
   54    82   -71    60   0.11750  1.0 3.0
   54    57    60    61  -0.64400  1.0 1.0
   54    57    60    61   0.26850 -1.0 2.0
   54    57   -60    71  -0.15000  1.0 1.0
   54    57   -60    71   0.89550 -1.0 2.0
   54    57   -60    71  -0.06900  1.0 3.0
   54    57    62    63   7.00000 -1.0 2.0
   54    57    62    64   7.00000 -1.0 2.0
   55    54    57    60   0.15000  1.0 3.0
   55    54    57    62   0.00000  1.0 1.0
   57    60   -71    82   2.00000 -1.0 2.0
   60    57    62    63   7.00000 -1.0 2.0
   60    57    62    64   7.00000 -1.0 2.0
   61    60    71    82   3.00000 -1.0 2.0
   71    82    54    49   0.62750  1.0 1.0
   71    82    54    49  -0.30950 -1.0 2.0
   71    82    54    49   0.27300  1.0 3.0
   71    82    54    55   0.23400  1.0 3.0
   71    82   -54    57   0.61850  1.0 1.0
   71    82   -54    57  -0.22750 -1.0 2.0
   71    82   -54    57   0.15300  1.0 3.0
   62    57    60    61   1.00000 -1.0 2.0
   62    57    60    71  -0.56150  1.0 1.0
   62    57    60    71   2.19150 -1.0 2.0
   79    74    77    58   0.09850  1.0 1.0
   79    74    77    58   0.15250 -1.0 2.0
   79    74    77    58  -0.50650  1.0 3.0
   79    74    77    78   0.00000  1.0 1.0
   79    74    77    82   0.09850  1.0 1.0
   79    74    77    82   0.15250 -1.0 2.0
   79    74    77    82  -0.50650  1.0 3.0
   75    72    74    77   0.18000  1.0 1.0
   75    72    74    77   0.16450 -1.0 2.0
   75    72    74    77   0.04450  1.0 3.0
   75    72    74    79   0.67800  1.0 1.0
   75    72    74    79   0.47050 -1.0 2.0
   75    72    74    79  -0.62500  1.0 3.0
   65    56    58    59   0.00000  1.0 1.0
   65    56    58    68   0.09850  1.0 1.0
   65    56    58    68   0.15250 -1.0 2.0
   65    56    58    68  -0.50650  1.0 3.0
   65    56    58    77   0.09850  1.0 1.0
   65    56    58    77   0.15250 -1.0 2.0
   65    56    58    77  -0.50650  1.0 3.0
   43    39    41    42   0.30150 -1.0 2.0
   43    39    41    46   0.36750  1.0 3.0
   44    43    47    48   0.19450  1.0 3.0
   45    43    47    48   0.19450  1.0 3.0
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
   38    30    36    37  10.50000 -1.0 2.0
   39    46    41    42  10.50000 -1.0 2.0
   51    58    56    65   1.10000 -1.0 2.0
   72    77    74    79   1.10000 -1.0 2.0
   54    60    57    62   1.10000 -1.0 2.0
   57    71    60    61  10.50000 -1.0 2.0
   63    64    62    57   1.10000 -1.0 2.0
   80    81    79    74   1.10000 -1.0 2.0
   66    67    65    56   1.10000 -1.0 2.0
END
