* LIGAND DATABASE FILE (OPLS2005)
*
001      82    85    158    248     460
    1     0 S   NP   _N1_     1    29.10006    91.41017   -19.97677
    2     1 S   H    _HN1     2     1.02774    87.84958   -80.14380
    3     1 S   H    _H1_     3     1.02957   102.70964    28.25090
    4     1 S   H    _H2_     4     1.02838    23.72735   131.49511
    5     1 S   CT   _CA1     5     1.50211   132.00076   161.29537
    6     5 S   HC   _HA1     6     1.09573   105.13967    46.80558
    7     5 S   CO3  _C1_     7     1.53780   112.58061   -73.11832
    8     7 S   O2Z  _O11     8     1.26357   114.99337   -35.11254
    9     7 S   O2Z  _O12     9     1.26234   114.98752   143.92918
   10     5 S   CT   _CB1    10     1.53070   107.33637   164.70792
   11    10 S   HC   HB11    11     1.09826   109.16427   -49.52767
   12    10 S   HC   HB12    12     1.09802   110.31962    66.86062
   13    10 S   CT   _CG1    13     1.53104   112.98180  -170.69264
   14    13 S   HC   HG11    14     1.09578   110.40134   -66.62892
   15    13 S   HC   HG12    15     1.09640   110.07030    52.76996
   16    13 S   C    _CD1    16     1.51807   112.18744   172.98866
   17    16 S   O    _OE1    17     1.22760   123.04036    -1.88886
   18    16 S   N    _N2_    18     1.38769   111.88853   178.21283
   19    18 S   H    _HN2    19     1.01569   119.28053     1.10340
   20    18 S   CT1  _CA2    20     1.46115   122.87640  -179.09302
   21    20 S   HC   _HA2    21     1.09346   108.65288    -9.02733
   22    20 S   C    _C2_    22     1.53356   108.97776  -123.28539
   23    22 S   O    _O2_    23     1.23031   122.19620  -146.44177
   24    20 S   CT   _CB2    32     1.53653   112.36840   113.60410
   25    24 S   HC   HB21    33     1.09675   109.07230    67.16027
   26    24 S   HC   HB22    34     1.09579   111.07167  -175.94102
   27    22 S   N    _N3_    24     1.38505   113.38607    41.42211
   28    27 S   H    _HN3    25     1.01503   118.94499    -1.02412
   29    24 S   S    _SG2    35     1.82768   114.92039   -51.55814
   30    27 S   CT   _CA3    26     1.45411   123.19812   173.69665
   31    30 S   HC   HA31    27     1.09539   108.92432    30.50690
   32    30 S   HC   HA32    28     1.09481   107.21512   147.56270
   33    29 S   CT   _C9_    36     1.83780   101.39063   -81.64479
   34    33 S   HC   _H4_    37     1.09549   105.15667   -77.78429
   35    30 S   CO3  _C3_    29     1.53000   113.31282   -92.64775
   36    35 S   O2Z  _O31    30     1.26392   115.57877   -39.53114
   37    35 S   O2Z  _O32    31     1.26377   114.86579   141.33791
   38    33 S   CM   _C10    38     1.50838   108.84553   162.27487
   39    33 S   OS   _O35    70     1.42718   111.89129    40.84444
   40    38 S   CMA  _C11    39     1.35033   127.17536   107.99338
   41    40 S   OM   _O38    40     1.26297   127.91451    -4.17392
   42    39 S   CO   _C7_    71     1.42279   114.13123  -154.46775
   43    42 S   HC   _H3_    72     1.09605   111.53568    46.65634
   44    40 S   OS   _O36    41     1.42144   109.69961   176.48944
   45    42 S   CM   _C6_    73     1.47788   108.06248   168.29933
   46    45 S   HC   _H10    74     1.08090   123.80534   -60.46722
   47    44 S   CT   _C12    42     1.44538   107.00649   -16.11526
   48    47 S   HC   _H5_    43     1.09596   107.20977   -97.05658
   49    45 S   CM   _C5_    75     1.33025   111.51968   118.93968
   50    38 S   CT   _C13    44     1.48980   121.41556   -77.90992
   51    50 S   HC   _H6_    45     1.09427   113.55602   -43.51252
   52    49 S   CO4  _C8_    76     1.46708   106.34013     0.27268
   53    52 S   O    _O34    77     1.21889   125.48346  -179.41116
   54    49 S   CT   _C4_    79     1.47803   129.95812  -179.39834
   55    54 S   HC   _H7_    80     1.09449   110.52482   119.99901
   56    54 S   HC   _H8_    81     1.09482   111.42835     0.02798
   57    54 S   HC   _H9_    82     1.09446   110.52520  -119.98183
   58    50 S   CM   _C14    46     1.49762   115.81499    86.21721
   59    58 S   HC   _H11    47     1.08024   124.12272   -64.67030
   60    42 S   OS   _O33    78     1.43113   113.16582   -77.76091
   61    58 S   CM   _C15    48     1.33778   111.59100   123.38342
   62    61 S   CT   _C20    49     1.48909   127.58170   168.01319
   63    62 S   HC   _H16    50     1.09533   111.20338     5.23738
   64    62 S   HC   _H17    51     1.09561   109.89137   123.23743
   65    62 S   CT   _C19    52     1.53171   109.09057  -115.87619
   66    65 S   HC   _H14    53     1.09721   109.33518    74.34638
   67    65 S   HC   _H15    54     1.09638   109.30618  -169.83728
   68    65 S   CT   _C18    55     1.53951   113.27074   -47.68254
   69    68 S   HC   _H12    56     1.09764   108.70385   174.66131
   70    68 S   HC   _H13    57     1.09772   108.27649   -70.82547
   71    68 S   CT   _C17    58     1.56496   113.99425    51.63240
   72    47 S   CT   _C16    59     1.55034   111.60423   138.62762
   73    71 S   CT   _C21    62     1.54707   108.90799    70.37720
   74    73 S   HC   _H18    63     1.09504   111.54883   174.53435
   75    73 S   HC   _H19    64     1.09648   110.73929    55.61633
   76    73 S   HC   _H20    65     1.09391   112.67546   -64.19460
   77    71 S   CT   _C22    66     1.54471   107.91122  -173.44321
   78    77 S   HC   _H21    67     1.09503   111.39242   179.23613
   79    77 S   HC   _H22    68     1.09528   111.82548    58.57192
   80    77 S   HC   _H23    69     1.09623   110.97882   -60.98923
   81    72 S   OH   _O37    60     1.42971   108.88717    20.11918
   82    81 S   HO   _H24    61     0.97000   109.22541  -163.50332
  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
  14   5   2   1   1  13   9   8   3   8   5   9   9   4  14   7
   7   8   4   6   2   4   2   1   1   9   3   1  13  11   6   5
   9   5   4  13   5   4  11  10   8   3   2   1   4   2   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    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    40    50    39    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    41    44    47    50    51    58    39    42    43    45    60  
   38    40    50    39    42  
   36    37  
   37  
    0  
   40    41    44    47    48    50    51    58    59    61    72    39    42  
   42    43    45    46    49    52    60    40    50  
   41    44    47    48    50    51    58    72  
   44    47    50  
   43    45    46    49    52    53    60    54  
   45    46    49    52    60  
   47    48    50    51    58    61    71    72    81  
   46    49    52    53    60    54    55    56    57  
   49    52    60    54  
   48    50    51    58    59    61    62    68    71    72    81    82    73    77  
   50    51    58    61    71    72    81  
   52    53    60    54    55    56    57  
   51    58    59    61    62    71    72    81  
   58    59    61    72  
   53    60    54    55    56    57  
   60    54  
   55    56    57    60  
   56    57  
   57  
    0  
   59    61    62    63    64    65    71    72    81  
   61    62    72  
    0  
   62    63    64    65    66    67    68    71    72    81    82    73    77  
   63    64    65    66    67    68    69    70    71    72    81  
   64    65    66    67    68    72  
   65    66    67    68    72  
   66    67    68    69    70    71    72    73    77  
   67    68    69    70    71  
   68    69    70    71  
   69    70    71    72    81    73    74    75    76    77    78    79    80  
   70    71    72    73    77  
   71    72    73    77  
   72    81    82    73    74    75    76    77    78    79    80  
   81    82    73    74    75    76    77    78    79    80  
   74    75    76    77    78    79    80    81  
   75    76    77  
   76    77  
   77  
   78    79    80    81  
   79    80  
   80  
    0  
   82  
    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  -0.316400   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   0.387900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.670200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660   0.271400   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.100000   1.3810   1.2100   0.008598240   0.268726247
   44   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   45   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   60   3.0000   0.1700  -0.251400   1.7660   1.5600   0.020110767  -0.896042159
   61   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   72   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.418000   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   320.000  1.410
   38    40   465.000  1.376
   38    50   317.000  1.510
   40    41   745.000  1.250
   40    44   440.000  1.360
   44    47   320.000  1.410
   47    48   340.000  1.090
   47    50   268.000  1.529
   47    72   268.000  1.529
   50    51   340.000  1.090
   50    58   317.000  1.510
   58    59   340.000  1.080
   58    61   549.000  1.340
   61    62   317.000  1.510
   61    72   317.000  1.510
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   268.000  1.529
   71    72   268.000  1.529
   71    73   268.000  1.529
   71    77   268.000  1.529
   72    81   320.000  1.410
   81    82   553.000  0.945
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   39    42   320.000  1.380
   42    43   340.000  1.090
   42    45   317.000  1.510
   42    60   320.000  1.380
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    52   320.000  1.462
   49    54   317.000  1.510
   52    53   570.000  1.229
   52    60   214.000  1.327
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    85.00000  114.68000
   33    38    40    70.00000  124.00000
   33    38    50    65.00000  117.92700
   33    39    42    60.00000  109.50000
   38    33    34    35.00000  109.50000
   38    40    41    65.00000  137.10300
   38    40    44    80.00000  120.01400
   38    50    47    70.00000  112.02700
   38    50    51    35.00000  109.50000
   38    50    58    70.00000  110.12100
   40    44    47    90.00000  111.18400
   44    40    41    65.00000  121.00000
   44    47    48    35.00000  109.50000
   44    47    50    50.00000  109.50000
   44    47    72    50.00000  109.50000
   47    50    51    37.50000  110.70000
   47    50    58    70.00000  112.02700
   47    72    61    70.00000  112.02700
   47    72    71    58.35000  112.70000
   47    72    81    50.00000  109.50000
   50    38    40    70.00000  124.00000
   50    47    48    37.50000  110.70000
   50    58    59    35.00000  117.00000
   50    58    61    70.00000  124.00000
   58    50    51    35.00000  109.50000
   58    61    62    70.00000  124.00000
   58    61    72    70.00000  124.00000
   61    58    59    35.00000  120.00000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    70.00000  112.02700
   61    72    71    70.00000  112.02700
   61    72    81    90.00000  110.39200
   62    65    66    37.50000  110.70000
   62    65    67    37.50000  110.70000
   62    65    68    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    68    69    37.50000  110.70000
   65    68    70    37.50000  110.70000
   65    68    71    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    37.50000  110.70000
   68    65    67    37.50000  110.70000
   68    71    72    58.35000  112.70000
   68    71    73    58.35000  112.70000
   68    71    77    58.35000  112.70000
   70    68    69    33.00000  107.80000
   71    68    69    37.50000  110.70000
   71    68    70    37.50000  110.70000
   71    72    81    50.00000  109.50000
   71    73    74    37.50000  110.70000
   71    73    75    37.50000  110.70000
   71    73    76    37.50000  110.70000
   71    77    78    37.50000  110.70000
   71    77    79    37.50000  110.70000
   71    77    80    37.50000  110.70000
   72    47    48    37.50000  110.70000
   72    47    50    58.35000  112.70000
   72    61    62    65.00000  117.92700
   72    81    82    55.00000  108.50000
   73    71    72    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    71    72    58.35000  112.70000
   77    71    73    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    38    85.00000  110.90400
   39    42    43    35.00000  109.50000
   39    42    45    85.00000  110.90400
   39    42    60    92.60000  111.55000
   42    45    46    35.00000  117.00000
   42    45    49    70.00000  124.00000
   42    60    52    95.00000  111.08000
   45    42    43    35.00000  109.50000
   45    49    52    65.00000  118.96000
   45    49    54    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    52    53    80.00000  123.72100
   49    52    60    90.00000  111.29400
   49    54    55    35.00000  109.50000
   49    54    56    35.00000  109.50000
   49    54    57    35.00000  109.50000
   60    42    43    35.00000  109.50000
   60    42    45    85.00000  110.90400
   60    52    53    83.00000  123.40000
   54    49    52    65.00000  116.34900
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    38    50   0.30250  1.0 1.0
   29    33    38    50  -0.14950 -1.0 2.0
   29    33    38    50   0.36900  1.0 3.0
   29    33    39    42   0.14700  1.0 1.0
   29    33    39    42  -1.16150 -1.0 2.0
   29    33    39    42   0.48700  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    44   7.00000 -1.0 2.0
   33    38    50    47   0.46850  1.0 1.0
   33    38    50    47   0.08550 -1.0 2.0
   33    38    50    47   0.09800  1.0 3.0
   33    38    50    51   0.34800  1.0 3.0
   33    38    50    58   0.09700  1.0 1.0
   33    38    50    58   0.15600 -1.0 2.0
   33    38    50    58  -0.50800  1.0 3.0
   33    39    42    43   0.37050  1.0 3.0
   33    39    42    45  -0.77900  1.0 1.0
   33    39    42    45  -0.36900 -1.0 2.0
   33    39    42    45   0.40400  1.0 3.0
   33    39    42    60  -0.53350  1.0 1.0
   33    39    42    60  -0.78350 -1.0 2.0
   33    39    42    60   0.33750  1.0 3.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    38    50   0.34800  1.0 3.0
   34    33    39    42   0.37050  1.0 3.0
   38    33    39    42  -0.77900  1.0 1.0
   38    33    39    42  -0.36900 -1.0 2.0
   38    33    39    42   0.40400  1.0 3.0
   38    40   -44    47  -2.26850  1.0 1.0
   38    40   -44    47   3.39050 -1.0 2.0
   38    50    58    59   0.00000  1.0 1.0
   38    50    58    61  -0.28300  1.0 1.0
   38    50    58    61   0.26700 -1.0 2.0
   38    50    58    61  -0.63300  1.0 3.0
   40    38   -50    47   0.09850  1.0 1.0
   40    38   -50    47   0.15250 -1.0 2.0
   40    38   -50    47  -0.50650  1.0 3.0
   40    38    50    51   0.00000  1.0 1.0
   40    38    50    58  -0.28300  1.0 1.0
   40    38    50    58   0.26700 -1.0 2.0
   40    38    50    58  -0.63300  1.0 3.0
   40    44    47    48   0.08050  1.0 3.0
   40    44   -47    50  -0.46850  1.0 1.0
   40    44   -47    50   0.09300 -1.0 2.0
   40    44   -47    50  -0.12850  1.0 3.0
   40    44    47    72  -0.46850  1.0 1.0
   40    44    47    72   0.09300 -1.0 2.0
   40    44    47    72  -0.12850  1.0 3.0
   41    40    44    47   2.00000 -1.0 2.0
   44    47   -50    38   0.61850  1.0 1.0
   44    47   -50    38  -0.22750 -1.0 2.0
   44    47   -50    38   0.15300  1.0 3.0
   44    47    50    51   0.23400  1.0 3.0
   44    47    50    58   0.61850  1.0 1.0
   44    47    50    58  -0.22750 -1.0 2.0
   44    47    50    58   0.15300  1.0 3.0
   44    47    72    61   0.61850  1.0 1.0
   44    47    72    61  -0.22750 -1.0 2.0
   44    47    72    61   0.15300  1.0 3.0
   44    47    72    71   0.62750  1.0 1.0
   44    47    72    71  -0.30950 -1.0 2.0
   44    47    72    71   0.27300  1.0 3.0
   44    47    72    81   3.69350  1.0 1.0
   44    47    72    81  -1.82950 -1.0 2.0
   47    50    58    59   0.00000  1.0 1.0
   47    50   -58    61   0.09850  1.0 1.0
   47    50   -58    61   0.15250 -1.0 2.0
   47    50   -58    61  -0.50650  1.0 3.0
   47    72    81    82  -0.11600  1.0 1.0
   47    72    81    82  -0.09450 -1.0 2.0
   47    72    81    82   0.21250  1.0 3.0
   48    47    50    38   0.15000  1.0 3.0
   48    47    50    51   0.15000  1.0 3.0
   48    47    50    58   0.15000  1.0 3.0
   48    47    72    61   0.15000  1.0 3.0
   48    47    72    71   0.15000  1.0 3.0
   48    47    72    81   0.23400  1.0 3.0
   50    38    40    41   7.00000 -1.0 2.0
   50    38   -40    44   7.00000 -1.0 2.0
   50    47   -72    61   0.34400  1.0 1.0
   50    47   -72    61   0.09450 -1.0 2.0
   50    47   -72    61   0.11100  1.0 3.0
   50    47    72    71   0.56750  1.0 1.0
   50    47    72    71  -0.07550 -1.0 2.0
   50    47    72    71   0.20000  1.0 3.0
   50    47    72    81   0.86500  1.0 1.0
   50    47    72    81  -0.17500 -1.0 2.0
   50    47    72    81   0.20800  1.0 3.0
   50    58    61    62   7.00000 -1.0 2.0
   50    58   -61    72   7.00000 -1.0 2.0
   51    50    58    59   0.33100  1.0 3.0
   51    50    58    61   0.00000  1.0 1.0
   58    61    62    63   0.00000  1.0 1.0
   58    61    62    64   0.00000  1.0 1.0
   58    61    62    65   0.09850  1.0 1.0
   58    61    62    65   0.15250 -1.0 2.0
   58    61    62    65  -0.50650  1.0 3.0
   58    61   -72    47   0.09850  1.0 1.0
   58    61   -72    47   0.15250 -1.0 2.0
   58    61   -72    47  -0.50650  1.0 3.0
   58    61    72    71   0.09850  1.0 1.0
   58    61    72    71   0.15250 -1.0 2.0
   58    61    72    71  -0.50650  1.0 3.0
   58    61    72    81   0.67800  1.0 1.0
   58    61    72    81   0.47050 -1.0 2.0
   58    61    72    81  -0.62500  1.0 3.0
   59    58    61    62   7.00000 -1.0 2.0
   59    58    61    72   7.00000 -1.0 2.0
   61    62    65    66   0.15000  1.0 3.0
   61    62    65    67   0.15000  1.0 3.0
   61    62    65    68   0.34400  1.0 1.0
   61    62    65    68   0.09450 -1.0 2.0
   61    62    65    68   0.11100  1.0 3.0
   61    72    81    82  -0.07800  1.0 1.0
   61    72    81    82  -0.21500 -1.0 2.0
   61    72    81    82  -0.03150  1.0 3.0
   62    61    72    47   0.46850  1.0 1.0
   62    61    72    47   0.08550 -1.0 2.0
   62    61    72    47   0.09800  1.0 3.0
   62    61    72    71   0.46850  1.0 1.0
   62    61    72    71   0.08550 -1.0 2.0
   62    61    72    71   0.09800  1.0 3.0
   62    61    72    81   0.18000  1.0 1.0
   62    61    72    81   0.16450 -1.0 2.0
   62    61    72    81   0.04450  1.0 3.0
   62    65    68    69   0.15000  1.0 3.0
   62    65    68    70   0.15000  1.0 3.0
   62    65   -68    71   0.56750  1.0 1.0
   62    65   -68    71  -0.07550 -1.0 2.0
   62    65   -68    71   0.20000  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    68   0.15000  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    68   0.15000  1.0 3.0
   65    68    71    72   0.56750  1.0 1.0
   65    68    71    72  -0.07550 -1.0 2.0
   65    68    71    72   0.20000  1.0 3.0
   65    68    71    73   0.56750  1.0 1.0
   65    68    71    73  -0.07550 -1.0 2.0
   65    68    71    73   0.20000  1.0 3.0
   65    68    71    77   0.56750  1.0 1.0
   65    68    71    77  -0.07550 -1.0 2.0
   65    68    71    77   0.20000  1.0 3.0
   66    65    68    69   0.15000  1.0 3.0
   66    65    68    70   0.15000  1.0 3.0
   66    65    68    71   0.15000  1.0 3.0
   67    65    68    69   0.15000  1.0 3.0
   67    65    68    70   0.15000  1.0 3.0
   67    65    68    71   0.15000  1.0 3.0
   68    71    72    47   0.56750  1.0 1.0
   68    71    72    47  -0.07550 -1.0 2.0
   68    71    72    47   0.20000  1.0 3.0
   68    71   -72    61   0.34400  1.0 1.0
   68    71   -72    61   0.09450 -1.0 2.0
   68    71   -72    61   0.11100  1.0 3.0
   68    71    72    81   0.86500  1.0 1.0
   68    71    72    81  -0.17500 -1.0 2.0
   68    71    72    81   0.20800  1.0 3.0
   68    71    73    74   0.15000  1.0 3.0
   68    71    73    75   0.15000  1.0 3.0
   68    71    73    76   0.15000  1.0 3.0
   68    71    77    78   0.15000  1.0 3.0
   68    71    77    79   0.15000  1.0 3.0
   68    71    77    80   0.15000  1.0 3.0
   69    68    71    72   0.15000  1.0 3.0
   69    68    71    73   0.15000  1.0 3.0
   69    68    71    77   0.15000  1.0 3.0
   70    68    71    72   0.15000  1.0 3.0
   70    68    71    73   0.15000  1.0 3.0
   70    68    71    77   0.15000  1.0 3.0
   71    72    81    82  -0.11600  1.0 1.0
   71    72    81    82  -0.09450 -1.0 2.0
   71    72    81    82   0.21250  1.0 3.0
   72    47    50    38   0.34400  1.0 1.0
   72    47    50    38   0.09450 -1.0 2.0
   72    47    50    38   0.11100  1.0 3.0
   72    47    50    51   0.15000  1.0 3.0
   72    47   -50    58   0.34400  1.0 1.0
   72    47   -50    58   0.09450 -1.0 2.0
   72    47   -50    58   0.11100  1.0 3.0
   72    61    62    63   0.34800  1.0 3.0
   72    61    62    64   0.34800  1.0 3.0
   72    61   -62    65   0.46850  1.0 1.0
   72    61   -62    65   0.08550 -1.0 2.0
   72    61   -62    65   0.09800  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    75   0.15000  1.0 3.0
   72    71    73    76   0.15000  1.0 3.0
   72    71    77    78   0.15000  1.0 3.0
   72    71    77    79   0.15000  1.0 3.0
   72    71    77    80   0.15000  1.0 3.0
   73    71    72    47   0.56750  1.0 1.0
   73    71    72    47  -0.07550 -1.0 2.0
   73    71    72    47   0.20000  1.0 3.0
   73    71    72    61   0.34400  1.0 1.0
   73    71    72    61   0.09450 -1.0 2.0
   73    71    72    61   0.11100  1.0 3.0
   73    71    72    81   0.86500  1.0 1.0
   73    71    72    81  -0.17500 -1.0 2.0
   73    71    72    81   0.20800  1.0 3.0
   73    71    77    78   0.15000  1.0 3.0
   73    71    77    79   0.15000  1.0 3.0
   73    71    77    80   0.15000  1.0 3.0
   77    71    72    47   0.56750  1.0 1.0
   77    71    72    47  -0.07550 -1.0 2.0
   77    71    72    47   0.20000  1.0 3.0
   77    71    72    61   0.34400  1.0 1.0
   77    71    72    61   0.09450 -1.0 2.0
   77    71    72    61   0.11100  1.0 3.0
   77    71    72    81   0.86500  1.0 1.0
   77    71    72    81  -0.17500 -1.0 2.0
   77    71    72    81   0.20800  1.0 3.0
   77    71    73    74   0.15000  1.0 3.0
   77    71    73    75   0.15000  1.0 3.0
   77    71    73    76   0.15000  1.0 3.0
   39    33    38    40   0.39000  1.0 1.0
   39    33    38    40  -0.05800 -1.0 2.0
   39    33    38    40  -0.55150  1.0 3.0
   39    33    38    50   0.09700  1.0 1.0
   39    33    38    50   0.15600 -1.0 2.0
   39    33    38    50  -0.50800  1.0 3.0
   39    42    45    46   0.00000  1.0 1.0
   39    42    45    49   0.39000  1.0 1.0
   39    42    45    49  -0.05800 -1.0 2.0
   39    42    45    49  -0.55150  1.0 3.0
   39    42    60    52  -1.83450  1.0 1.0
   39    42    60    52  -0.02700 -1.0 2.0
   39    42    60    52  -0.20100  1.0 3.0
   42    45   -49    52   7.00000 -1.0 2.0
   42    45    49    54   7.00000 -1.0 2.0
   43    42    45    46   0.33100  1.0 3.0
   43    42    45    49   0.00000  1.0 1.0
   43    42    60    52   0.08050  1.0 3.0
   45    42   -60    52  -0.82050  1.0 1.0
   45    42   -60    52   0.00600 -1.0 2.0
   45    42   -60    52   0.04400  1.0 3.0
   45    49    52    53   1.00000 -1.0 2.0
   45    49   -52    60  -0.56150  1.0 1.0
   45    49   -52    60   2.19150 -1.0 2.0
   45    49    54    55   0.00000  1.0 1.0
   45    49    54    56   0.00000  1.0 1.0
   45    49    54    57   0.00000  1.0 1.0
   46    45    49    52   7.00000 -1.0 2.0
   46    45    49    54   7.00000 -1.0 2.0
   49    52   -60    42   2.00000 -1.0 2.0
   52    49    54    55   0.15000  1.0 3.0
   52    49    54    56   0.15000  1.0 3.0
   52    49    54    57   0.15000  1.0 3.0
   53    52    60    42   3.00000 -1.0 2.0
   60    42    45    46   0.00000  1.0 1.0
   60    42   -45    49   0.39000  1.0 1.0
   60    42   -45    49  -0.05800 -1.0 2.0
   60    42   -45    49  -0.55150  1.0 3.0
   54    49    52    53  -0.64400  1.0 1.0
   54    49    52    53   0.26850 -1.0 2.0
   54    49    52    60  -0.15000  1.0 1.0
   54    49    52    60   0.89550 -1.0 2.0
   54    49    52    60  -0.06900  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    50    38    40   1.10000 -1.0 2.0
   41    44    40    38   1.10000 -1.0 2.0
   50    59    58    61   1.10000 -1.0 2.0
   62    72    61    58   1.10000 -1.0 2.0
   42    46    45    49   1.10000 -1.0 2.0
   52    54    49    45   1.10000 -1.0 2.0
   49    60    52    53  10.50000 -1.0 2.0
END
