* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    155    235     450
    1     0 S   NP   _N1_     1    29.39278    93.25549   -15.91358
    2     1 S   H    _HN1     2     1.02981   121.21904    48.31303
    3     1 S   H    _H1_     3     1.02808    32.67401   119.98804
    4     1 S   H    _H2_     4     1.02752    75.57273   -54.69434
    5     1 S   CT   _CA1     5     1.50255   122.37529  -162.26255
    6     5 S   HC   _HA1     6     1.09599   105.04248    24.69644
    7     5 S   CO3  _C1_     7     1.53780   112.57768   -94.63680
    8     7 S   O2Z  _O11     8     1.26318   115.00095   -33.95898
    9     7 S   O2Z  _O12     9     1.26263   114.94041   144.65526
   10     5 S   CT   _CB1    10     1.53087   107.18389   142.08477
   11    10 S   HC   HB11    11     1.09782   108.74146   -53.00006
   12    10 S   HC   HB12    12     1.09792   110.40211    63.12225
   13    10 S   CT   _CG1    13     1.52971   113.07085  -174.71695
   14    13 S   HC   HG11    14     1.09519   109.87197   -69.62145
   15    13 S   HC   HG12    15     1.09644   110.36285    49.13326
   16    13 S   C    _CD1    16     1.51935   112.28962   168.38592
   17    16 S   O    _OE1    17     1.22795   122.87646   -27.19945
   18    16 S   N    _N2_    18     1.38501   112.08974   155.43935
   19    18 S   H    _HN2    19     1.01526   118.90804    -2.37702
   20    18 S   CT1  _CA2    20     1.46267   123.66827   178.45237
   21    20 S   HC   _HA2    21     1.09733   109.27960   -18.00014
   22    20 S   C    _C2_    22     1.53494   107.96167  -133.52290
   23    22 S   O    _O2_    23     1.23018   122.36313  -146.42928
   24    20 S   CT   _CB2    32     1.53502   111.64445   104.52680
   25    24 S   HC   HB21    33     1.09436   109.27868    53.38177
   26    24 S   HC   HB22    34     1.09497   110.42094   171.72557
   27    22 S   N    _N3_    24     1.38551   113.33918    40.98456
   28    27 S   H    _HN3    25     1.01537   118.85914    -0.61771
   29    24 S   S    _SG2    35     1.83030   111.58270   -69.40881
   30    27 S   CT   _CA3    26     1.45420   123.39035   175.31546
   31    30 S   HC   HA31    27     1.09531   109.12501    26.46000
   32    30 S   HC   HA32    28     1.09494   107.14889   143.42627
   33    29 S   CT   _C20    36     1.85188   101.72921   153.99889
   34    30 S   CO3  _C3_    29     1.52919   113.19107   -96.95405
   35    34 S   O2Z  _O31    30     1.26397   115.44545   -44.29441
   36    34 S   O2Z  _O32    31     1.26362   114.96292   136.66452
   37    33 S   CM   _C19    37     1.52475   111.08618   -59.86086
   38    37 S   HC   _H12    38     1.09199   113.71109   119.31720
   39    33 S   CT   _C21    78     1.54148   108.61345    61.16244
   40    39 S   HC   _H13    79     1.09663   111.78596    55.64712
   41    39 S   HC   _H14    80     1.09737   110.67582   174.83059
   42    39 S   HC   _H15    81     1.09592   112.51299   -65.97929
   43    33 S   CT   _C22    82     1.53919   107.66369   177.51746
   44    43 S   HC   _H16    83     1.09711   111.45186   -63.78149
   45    43 S   HC   _H17    84     1.09524   112.96144    56.94567
   46    43 S   HC   _H18    85     1.09702   110.78951   177.18868
   47    37 S   CMA  _C18    39     1.35659   130.20046   -60.36130
   48    47 S   OM   _O39    40     1.26657   126.67083    -1.40430
   49    47 S   OS   _O38    41     1.41990   109.59605   179.95154
   50    49 S   CT   _C17    42     1.43661   115.02194  -134.26069
   51    50 S   HC   _H4_    43     1.10096   111.40380    15.06266
   52    50 S   CT   _C6_    44     1.53598   110.14687  -104.32150
   53    52 S   HC   _H3_    45     1.09640   108.77294    73.00535
   54    52 S   CA   _C7_    46     1.50489   109.83230  -167.06988
   55    52 S   OS   _O34    71     1.44346   110.61413   -48.94902
   56    54 S   CA   _C8_    47     1.39900   121.09736    17.63089
   57    55 S   CO4  _C5_    72     1.36135   118.31275   107.27483
   58    57 S   O    _O33    73     1.22253   126.99608     1.93896
   59    56 S   CA   _C9_    48     1.39991   120.37979  -178.64896
   60    59 S   HA   _H8_    49     1.08728   120.05968   179.13634
   61    56 S   OS   _O37    61     1.36920   124.42534     0.23490
   62    57 S   CT   _C4_    74     1.49858   109.17610  -178.43290
   63    62 S   HC   _H5_    75     1.09289   109.80763   -62.31889
   64    62 S   HC   _H6_    76     1.09378   109.38156   178.53300
   65    62 S   HC   _H7_    77     1.09305   109.81848    59.57555
   66    59 S   CA   _C10    50     1.39598   120.61697    -0.86683
   67    66 S   HA   _H9_    51     1.08692   119.17780   179.84805
   68    50 S   CT   _C16    62     1.54994   109.74825   132.40060
   69    66 S   CA   _C11    52     1.39399   119.88912    -0.05595
   70    68 S   CT   _C23    63     1.54110   109.13414   -64.59941
   71    70 S   HC   _H19    64     1.09653   110.87273  -174.26393
   72    70 S   HC   _H20    65     1.09418   112.17862    64.65835
   73    70 S   HC   _H21    66     1.09538   110.78847   -56.86232
   74    68 S   CT   _C24    67     1.53785   114.90606    55.99841
   75    74 S   HC   _H22    68     1.09686   110.46723  -173.84254
   76    74 S   HC   _H23    69     1.09385   112.16967    69.22808
   77    74 S   HC   _H24    70     1.09443   111.94082   -53.43025
   78    54 S   CA   _C12    53     1.40416   120.99501  -162.60732
   79    78 S   OS   _O35    54     1.41529   118.13175    -0.89131
   80    79 S   CO4  _C13    55     1.38902   122.28717   178.78614
   81    80 S   O    _O36    56     1.22605   122.26096  -179.97202
   82    80 S   CM   _C14    57     1.47304   116.64041     0.49772
   83    82 S   HC   _H10    58     1.08412   117.15536   180.00000
   84    69 S   CM   _C15    59     1.45352   121.81541   179.76677
   85    84 S   HC   _H11    60     1.08442   119.00864     0.07402
  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  12   5   4   3
  13   2   1   1  13   5   8   3   2   1   4   2   1   1   6   2
  10  18   8  15   6  13   9  11   5   4   8   4  11   3   2   1
   1   7   3   8   7   7   3   2   1   3   2   1   1   6   5   5
   3   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    39    40    41    42    43    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    47    48    49    39    40    41    42    43    44    45    46  
   35    36  
   36  
    0  
   38    47    48    49    50    39    40    41    42    43    44    45    46  
   47    48    49    39    43  
   40    41    42    43    44    45    46    47  
   41    42    43  
   42    43  
   43  
   44    45    46    47  
   45    46  
   46  
    0  
   48    49    50    51    52    68  
   49    50  
   50    51    52    53    54    61    68    70    74    55  
   51    52    53    54    56    78    61    68    70    71    72    73    74    75    76    77    55    57  
   52    53    54    61    68    70    74    55  
   53    54    56    59    69    78    79    61    68    70    74    55    57    58    62  
   54    56    78    68    55    57  
   56    59    60    66    69    78    79    80    84    61    68    55    57  
   57    58    62    63    64    65    56    68    78  
   59    60    66    67    69    78    79    61    68    70    74  
   58    62    63    64    65  
   62    63    64    65  
   60    66    67    69    78    84    61    68  
   66    67    69    61  
   68    70    71    72    73    74    75    76    77    66    78  
   63    64    65  
   64    65  
   65  
    0  
   67    69    78    79    82    84    85  
   69    78    84  
   70    71    72    73    74    75    76    77  
   78    79    80    82    83    84    85  
   71    72    73    74    75    76    77  
   72    73    74  
   73    74  
   74  
   75    76    77  
   76    77  
   77  
    0  
   79    80    81    82    84    85  
   80    81    82    83    84  
   81    82    83    84    85  
   82    83    84  
   83    84    85  
   84    85  
   85  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   48   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   49   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.261800   1.9750   1.7500   0.005000000  -0.741685710
   53   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   54   3.5500   0.0700  -0.041800   2.5000   1.7750   0.001000000  -0.843144165
   55   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   60   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   61   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   66   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   67   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   68   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   69   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0700   0.135000   2.5000   1.7750   0.001000000  -0.843144165
   79   3.0000   0.1700  -0.215000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   81   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   82   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   85   2.4200   0.0300   0.115000   1.4250   1.2500   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    39   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.080
   37    47   465.000  1.376
   47    48   745.000  1.250
   47    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    68   268.000  1.529
   52    53   340.000  1.090
   52    54   317.000  1.510
   52    55   320.000  1.410
   54    56   469.000  1.400
   54    78   469.000  1.400
   56    59   469.000  1.400
   56    61   450.000  1.364
   59    60   367.000  1.080
   59    66   469.000  1.400
   66    67   367.000  1.080
   66    69   469.000  1.400
   69    78   469.000  1.400
   69    84   320.000  1.460
   78    79   450.000  1.364
   79    80   214.000  1.327
   80    81   570.000  1.229
   80    82   320.000  1.462
   82    83   340.000  1.080
   82    84   549.000  1.340
   84    85   340.000  1.080
   61    68   320.000  1.410
   68    70   268.000  1.529
   68    74   268.000  1.529
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   55    57   214.000  1.327
   57    58   570.000  1.229
   57    62   317.000  1.522
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    39    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    35.00000  117.00000
   33    37    47    70.00000  124.00000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    46    37.50000  110.70000
   37    47    48    65.00000  137.10300
   37    47    49    80.00000  120.01400
   47    37    38    40.00000  120.50800
   47    49    50    90.00000  111.18400
   49    47    48    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    68    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    54    70.00000  112.17500
   50    52    55    50.00000  109.50000
   50    68    61    50.00000  109.50000
   50    68    70    58.35000  112.70000
   50    68    74    58.35000  112.70000
   52    50    51    37.50000  110.70000
   52    54    56    70.00000  120.00000
   52    54    78    70.00000  120.00000
   52    55    57    83.00000  116.90000
   54    52    53    35.00000  109.50000
   54    56    59    63.00000  120.00000
   54    56    61    70.00000  120.00000
   54    78    69    63.00000  120.00000
   54    78    79    70.00000  120.00000
   56    59    60    35.00000  120.00000
   56    59    66    63.00000  120.00000
   56    61    68    75.00000  111.00000
   59    66    67    35.00000  120.00000
   59    66    69    63.00000  120.00000
   66    59    60    35.00000  120.00000
   66    69    78    63.00000  120.00000
   66    69    84    60.00000  120.93500
   69    66    67    35.00000  120.00000
   69    78    79    70.00000  120.00000
   69    84    82    60.00000  123.20500
   69    84    85    40.00000  117.26300
   78    54    56    63.00000  120.00000
   78    79    80    85.00000  115.98000
   79    80    81    83.00000  123.40000
   79    80    82    90.00000  111.29400
   80    82    83    40.00000  117.72500
   80    82    84    65.00000  118.96000
   82    80    81    80.00000  123.72100
   82    84    85    35.00000  120.00000
   84    69    78    60.00000  120.93500
   84    82    83    35.00000  120.00000
   61    56    59    70.00000  120.00000
   61    68    70    50.00000  109.50000
   61    68    74    50.00000  109.50000
   68    50    51    37.50000  110.70000
   68    50    52    58.35000  112.70000
   68    70    71    37.50000  110.70000
   68    70    72    37.50000  110.70000
   68    70    73    37.50000  110.70000
   68    74    75    37.50000  110.70000
   68    74    76    37.50000  110.70000
   68    74    77    37.50000  110.70000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   74    68    70    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   55    52    53    35.00000  109.50000
   55    52    54    85.00000  111.85700
   55    57    58    83.00000  123.40000
   55    57    62    81.00000  111.40000
   57    62    63    35.00000  109.50000
   57    62    64    35.00000  109.50000
   57    62    65    35.00000  109.50000
   62    57    58    80.00000  120.40000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   39    33    37    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
   43    33    37    70.00000  112.02700
   43    33    39    58.35000  112.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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    37    38   0.00000  1.0 1.0
   29    33    37    47   0.42700  1.0 1.0
   29    33    37    47  -0.70350 -1.0 2.0
   29    33    37    47  -0.43150  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    46   0.15000  1.0 3.0
   33    37    47    48   7.00000 -1.0 2.0
   33    37    47    49   7.00000 -1.0 2.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    46   0.15000  1.0 3.0
   37    47    49    50  -2.26850  1.0 1.0
   37    47    49    50   3.39050 -1.0 2.0
   38    37    47    48   7.00000 -1.0 2.0
   38    37    47    49   7.00000 -1.0 2.0
   47    49    50    51   0.08050  1.0 3.0
   47    49    50    52  -0.46850  1.0 1.0
   47    49    50    52   0.09300 -1.0 2.0
   47    49    50    52  -0.12850  1.0 3.0
   47    49    50    68  -0.46850  1.0 1.0
   47    49    50    68   0.09300 -1.0 2.0
   47    49    50    68  -0.12850  1.0 3.0
   48    47    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    54  -0.64350  1.0 1.0
   49    50    52    54  -0.04200 -1.0 2.0
   49    50    52    54   0.19800  1.0 3.0
   49    50    52    55   1.11900  1.0 1.0
   49    50    52    55  -1.16350 -1.0 2.0
   49    50    52    55  -0.34150  1.0 3.0
   49    50    68    61   1.11900  1.0 1.0
   49    50    68    61  -1.16350 -1.0 2.0
   49    50    68    61  -0.34150  1.0 3.0
   49    50    68    70   0.62750  1.0 1.0
   49    50    68    70  -0.30950 -1.0 2.0
   49    50    68    70   0.27300  1.0 3.0
   49    50    68    74   0.62750  1.0 1.0
   49    50    68    74  -0.30950 -1.0 2.0
   49    50    68    74   0.27300  1.0 3.0
   50    52    54    56   0.04150 -1.0 2.0
   50    52    54    78   0.04150 -1.0 2.0
   50    52    55    57  -0.25900  1.0 1.0
   50    52    55    57  -0.47000 -1.0 2.0
   50    52    55    57   0.11750  1.0 3.0
   50    68    70    71   0.15000  1.0 3.0
   50    68    70    72   0.15000  1.0 3.0
   50    68    70    73   0.15000  1.0 3.0
   50    68    74    75   0.15000  1.0 3.0
   50    68    74    76   0.15000  1.0 3.0
   50    68    74    77   0.15000  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    54   0.43200  1.0 3.0
   51    50    52    55   0.23400  1.0 3.0
   51    50    68    61   0.23400  1.0 3.0
   51    50    68    70   0.15000  1.0 3.0
   51    50    68    74   0.15000  1.0 3.0
   52    50    68    61   0.62750  1.0 1.0
   52    50    68    61  -0.30950 -1.0 2.0
   52    50    68    61   0.27300  1.0 3.0
   52    50    68    70   0.56750  1.0 1.0
   52    50    68    70  -0.07550 -1.0 2.0
   52    50    68    70   0.20000  1.0 3.0
   52    50    68    74   0.56750  1.0 1.0
   52    50    68    74  -0.07550 -1.0 2.0
   52    50    68    74   0.20000  1.0 3.0
   52    54    56    59   3.62500 -1.0 2.0
   52    54   -56    61   3.62500 -1.0 2.0
   52    54    78    69   3.62500 -1.0 2.0
   52    54    78    79   3.62500 -1.0 2.0
   52    55    57    58   3.00000 -1.0 2.0
   52    55    57    62   1.63150  1.0 1.0
   52    55    57    62   2.92000 -1.0 2.0
   53    52    54    56   0.00000  1.0 1.0
   53    52    54    78   0.00000  1.0 1.0
   53    52    55    57   0.08050  1.0 3.0
   54    52    55    57  -0.43900 -1.0 2.0
   54    52    55    57   0.14100  1.0 3.0
   54    56    59    60   3.62500 -1.0 2.0
   54    56    59    66   3.62500 -1.0 2.0
   54    56    61    68   1.63200 -1.0 2.0
   54    78    79    80   0.01300  1.0 1.0
   54    78    79    80   0.97950 -1.0 2.0
   54    78    79    80  -0.55700  1.0 3.0
   56    54    78    69   3.62500 -1.0 2.0
   56    54    78    79   3.62500 -1.0 2.0
   56    59    66    67   3.62500 -1.0 2.0
   56    59   -66    69   3.62500 -1.0 2.0
   56    61   -68    50  -0.32850  1.0 1.0
   56    61   -68    50  -0.35800 -1.0 2.0
   56    61   -68    50   0.33950  1.0 3.0
   56    61    68    70  -0.32850  1.0 1.0
   56    61    68    70  -0.35800 -1.0 2.0
   56    61    68    70   0.33950  1.0 3.0
   56    61    68    74  -0.32850  1.0 1.0
   56    61    68    74  -0.35800 -1.0 2.0
   56    61    68    74   0.33950  1.0 3.0
   59    56    61    68   1.63200 -1.0 2.0
   59    66    69    78   3.62500 -1.0 2.0
   59    66    69    84   3.62500 -1.0 2.0
   60    59    66    67   3.62500 -1.0 2.0
   60    59    66    69   3.62500 -1.0 2.0
   66    69   -78    54   3.62500 -1.0 2.0
   66    69    78    79   3.62500 -1.0 2.0
   66    69    84    82   0.15800  1.0 1.0
   66    69    84    82   1.85350 -1.0 2.0
   66    69    84    82  -0.48700  1.0 3.0
   66    69    84    85   0.56550  1.0 3.0
   67    66    69    78   3.62500 -1.0 2.0
   67    66    69    84   3.62500 -1.0 2.0
   69    78    79    80   0.01300  1.0 1.0
   69    78    79    80   0.97950 -1.0 2.0
   69    78    79    80  -0.55700  1.0 3.0
   78    54   -56    59   3.62500 -1.0 2.0
   78    54    56    61   3.62500 -1.0 2.0
   78    69    84    82   0.15800  1.0 1.0
   78    69    84    82   1.85350 -1.0 2.0
   78    69    84    82  -0.48700  1.0 3.0
   78    69    84    85   0.56550  1.0 3.0
   78    79    80    81   3.00000 -1.0 2.0
   78    79   -80    82   2.00000 -1.0 2.0
   79    80    82    83   1.63100 -1.0 2.0
   79    80    82    84  -0.56150  1.0 1.0
   79    80    82    84   2.19150 -1.0 2.0
   80    82   -84    69   7.00000 -1.0 2.0
   80    82    84    85   7.00000 -1.0 2.0
   81    80    82    83   0.00000  1.0 1.0
   81    80    82    84   1.00000 -1.0 2.0
   83    82    84    69   7.00000 -1.0 2.0
   83    82    84    85   7.00000 -1.0 2.0
   84    69    78    54   3.62500 -1.0 2.0
   84    69   -78    79   3.62500 -1.0 2.0
   61    56    59    60   3.62500 -1.0 2.0
   61    56    59    66   3.62500 -1.0 2.0
   61    68    70    71   0.23400  1.0 3.0
   61    68    70    72   0.23400  1.0 3.0
   61    68    70    73   0.23400  1.0 3.0
   61    68    74    75   0.23400  1.0 3.0
   61    68    74    76   0.23400  1.0 3.0
   61    68    74    77   0.23400  1.0 3.0
   68    50    52    53   0.15000  1.0 3.0
   68    50   -52    54  -0.03700  1.0 1.0
   68    50   -52    54   0.37200 -1.0 2.0
   68    50   -52    54  -0.47300  1.0 3.0
   68    50    52    55   0.62750  1.0 1.0
   68    50    52    55  -0.30950 -1.0 2.0
   68    50    52    55   0.27300  1.0 3.0
   70    68    74    75   0.15000  1.0 3.0
   70    68    74    76   0.15000  1.0 3.0
   70    68    74    77   0.15000  1.0 3.0
   74    68    70    71   0.15000  1.0 3.0
   74    68    70    72   0.15000  1.0 3.0
   74    68    70    73   0.15000  1.0 3.0
   55    52    54    56   0.64500  1.0 1.0
   55    52    54    56   0.14800 -1.0 2.0
   55    52    54    56   0.20650  1.0 3.0
   55    52    54    78   0.64500  1.0 1.0
   55    52    54    78   0.14800 -1.0 2.0
   55    52    54    78   0.20650  1.0 3.0
   55    57    62    63   0.00000  1.0 1.0
   55    57    62    64   0.00000  1.0 1.0
   55    57    62    65   0.00000  1.0 1.0
   58    57    62    63   0.00000  1.0 1.0
   58    57    62    64   0.00000  1.0 1.0
   58    57    62    65   0.00000  1.0 1.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    47   0.09850  1.0 1.0
   39    33    37    47   0.15250 -1.0 2.0
   39    33    37    47  -0.50650  1.0 3.0
   39    33    43    44   0.15000  1.0 3.0
   39    33    43    45   0.15000  1.0 3.0
   39    33    43    46   0.15000  1.0 3.0
   43    33    37    38   0.00000  1.0 1.0
   43    33    37    47   0.09850  1.0 1.0
   43    33    37    47   0.15250 -1.0 2.0
   43    33    37    47  -0.50650  1.0 3.0
   43    33    39    40   0.15000  1.0 3.0
   43    33    39    41   0.15000  1.0 3.0
   43    33    39    42   0.15000  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
   35    30    34    36  10.50000 -1.0 2.0
   33    38    37    47  15.00000 -1.0 2.0
   48    49    47    37  15.00000 -1.0 2.0
   56    78    54    52   4.00000 -1.0 2.0
   59    61    56    54   4.00000 -1.0 2.0
   66    60    59    56   1.10000 -1.0 2.0
   69    67    66    59   1.10000 -1.0 2.0
   78    84    69    66   4.00000 -1.0 2.0
   69    79    78    54   4.00000 -1.0 2.0
   79    82    80    81  10.50000 -1.0 2.0
   80    83    82    84   1.10000 -1.0 2.0
   69    85    84    82   1.10000 -1.0 2.0
   55    62    57    58  10.50000 -1.0 2.0
END
