* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    161    250     477
    1     0 S   NP   _N1_     1    29.45935    89.21650   -22.49488
    2     1 S   H    _HN1     2     1.02747    89.44573   -88.99256
    3     1 S   H    _H1_     3     1.03210   126.72689    23.01966
    4     1 S   H    _H2_     4     1.02796    22.68148    56.77004
    5     1 S   CT   _CA1     5     1.50240   108.13529   157.84936
    6     5 S   HC   _HA1     6     1.09561   105.24394    39.70172
    7     5 S   CO3  _C1_     7     1.53812   112.46771   -80.44733
    8     7 S   O2Z  _O11     8     1.26341   115.13657   -40.13130
    9     7 S   O2Z  _O12     9     1.26263   114.89637   138.78234
   10     5 S   CT   _CB1    10     1.52928   107.06620   157.66911
   11    10 S   HC   HB11    11     1.09808   109.25909   -48.75580
   12    10 S   HC   HB12    12     1.09717   110.00268    67.44408
   13    10 S   CT   _CG1    13     1.53084   113.50392  -170.41559
   14    13 S   HC   HG11    14     1.09473   110.32238   -59.26773
   15    13 S   HC   HG12    15     1.09557   110.67671    59.97604
   16    13 S   C    _CD1    16     1.51794   110.14005   179.04920
   17    16 S   O    _OE1    17     1.22905   122.19125   -45.37178
   18    16 S   N    _N2_    18     1.38318   113.12437   134.43828
   19    18 S   H    _HN2    19     1.01526   119.66061     6.91157
   20    18 S   CT1  _CA2    20     1.45801   122.51769  -174.52138
   21    20 S   HC   _HA2    21     1.09606   108.24710    27.24410
   22    20 S   C    _C2_    22     1.52888   107.83574   -89.55970
   23    22 S   O    _O2_    23     1.22951   123.13209   -25.12161
   24    20 S   CT   _CB2    32     1.53420   112.46774   149.90562
   25    24 S   HC   HB21    33     1.09668   109.52499    67.41022
   26    24 S   HC   HB22    34     1.09526   111.11841  -175.41777
   27    22 S   N    _N3_    24     1.38517   112.44501   157.57779
   28    27 S   H    _HN3    25     1.01648   120.35487    -2.38532
   29    24 S   S    _SG2    35     1.82687   113.94922   -51.41608
   30    27 S   CT   _CA3    26     1.45345   122.51729   178.63929
   31    30 S   HC   HA31    27     1.09565   107.86226   -54.97200
   32    30 S   HC   HA32    28     1.09561   107.57661    61.38195
   33    29 S   CT   _C21    36     1.84356   100.94409   -72.37436
   34    33 S   HC   _H3_    37     1.09531   108.60940    26.93224
   35    30 S   CO3  _C3_    29     1.52894   114.27937  -176.88366
   36    35 S   O2Z  _O31    30     1.26342   116.05456     0.75095
   37    35 S   O2Z  _O32    31     1.26429   114.41830  -179.30592
   38    33 S   CM   _C4_    38     1.53742   107.76565   142.78929
   39    33 S   CT   _C20    82     1.53009   109.73734   -87.48913
   40    39 S   HC   _H46    83     1.09447   113.32898   -50.54710
   41    39 S   HC   _H47    84     1.09566   110.71625  -172.40891
   42    39 S   HC   _H48    85     1.09645   110.43704    69.35002
   43    38 S   CMA  _C5_    39     1.36973   126.28792    85.87992
   44    43 S   OM   _O20    40     1.26810   125.80921     2.52135
   45    38 S   CT   _C9_    66     1.53199   112.29713   -92.66334
   46    45 S   HC   _H29    67     1.09606   110.44627    16.96459
   47    45 S   HC   _H30    68     1.09527   107.45093   129.87803
   48    43 S   OS   _O22    41     1.42646   111.98880  -179.33442
   49    48 S   CT   _C16    42     1.42428   114.22902   129.69891
   50    49 S   HC   _H41    43     1.09973   111.77146    34.30960
   51    49 S   CT   _C10    44     1.51902   112.99243   -87.92518
   52    51 S   HC   _H31    45     1.09528   111.44859    85.41769
   53    51 S   HC   _H32    46     1.09386   111.19922   -33.50363
   54    51 S   CT   _C11    47     1.52506   104.56381  -153.50592
   55    54 S   HC   _H33    48     1.09551   109.97439   140.23108
   56    54 S   HC   _H34    49     1.09568   109.93004  -102.10850
   57    54 S   NTH0 _N19    50     1.46898   107.05463    15.37633
   58    57 S   CT   _C12    51     1.46956   114.73549   127.82522
   59    58 S   HC   _H35    52     1.09451   109.84106   109.49967
   60    58 S   HC   _H36    53     1.09600   112.02843   -10.92942
   61    58 S   CT   _C17    54     1.52889   105.51098  -129.39501
   62    61 S   HC   _H42    55     1.09453   112.24677   153.36441
   63    61 S   CT   _C14    56     1.53513   103.69969    30.69519
   64    63 S   HC   _H39    57     1.09723   111.25994  -154.62059
   65    61 S   OH   _O24    80     1.42621   110.41054   -86.64393
   66    65 S   HO   _H50    81     0.97224   107.52080   -60.57554
   67    63 S   CT   _C13    58     1.53424   109.13057    84.60406
   68    67 S   HC   _H37    59     1.09352   112.24448   -73.10723
   69    67 S   HC   _H38    60     1.09686   109.45636    46.41990
   70    49 S   CT   _C15    78     1.52365   113.21550   154.56659
   71    70 S   HC   _H40    79     1.09981   106.97699   -88.65641
   72    67 S   OS   _O23    61     1.43334   109.83903   162.87830
   73    72 S   CO4  _C7_    62     1.36520   115.67961   169.08799
   74    73 S   O    _O21    63     1.22705   125.37811    -0.11014
   75    73 S   CT   _C18    64     1.53465   110.99304   178.53874
   76    75 S   CM   _C6_    65     1.52840   110.72046    47.51816
   77    75 S   CT   _C19    72     1.53511   107.23894   -80.68607
   78    77 S   HC   _H43    73     1.09718   110.73517   -55.63228
   79    77 S   HC   _H44    74     1.09608   111.21657  -173.40784
   80    77 S   HC   _H45    75     1.09550   112.16402    64.13202
   81    75 S   OH   _O25    76     1.42955   107.65856   164.42601
   82    81 S   HO   _H51    77     0.97226   108.15396    60.82692
   83    76 S   CM   _C8_    69     1.34679   122.71979  -121.85070
   84    83 S   HC   _H27    70     1.08352   122.60606     0.17914
   85    83 S   HC   _H28    71     1.08448   122.12185  -179.47549
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  13   7   2   1   1  14   5   2   1   1  10   3  11   4   3  10
  15   8  10   6   5  10   4   3  11  11   6   5  11   6  10   7
   3   1   8   4   3   2   1   6  10   4  10   9   6   3   2   1
   2   1   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    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    43    45    39    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    43    44    48    76    45    46    47    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    48    49    75    76    45    46    47    83    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    48    49    50    51    76    45    46    47    70  
   48    49    45  
   46    47    83    84    85    77    81    48    73    75    76  
   47    83    75    76  
   83    75    76  
   49    50    51    52    53    54    57    63    70    71  
   50    51    52    53    54    55    56    57    58    61    63    64    67    70    71  
   51    52    53    54    57    63    70    71  
   52    53    54    55    56    57    58    63    70    71  
   53    54    55    56    57    70  
   54    55    56    57    70  
   55    56    57    58    59    60    61    63    70    71  
   56    57    58    70  
   57    58    70  
   58    59    60    61    62    63    64    67    70    71    65  
   59    60    61    62    63    64    67    70    71    65    66  
   60    61    62    63    70    65  
   61    62    63    70    65  
   62    63    64    67    68    69    72    70    71    65    66  
   63    64    67    70    65    66  
   64    67    68    69    72    73    70    71    65    66  
   67    68    69    72    70    71    65  
   66    67    70  
    0  
   68    69    72    73    74    75    70    71  
   69    72    73    70  
   72    73    70  
   71    72  
    0  
   73    74    75    76    77    81  
   74    75    76    83    77    78    79    80    81    82  
   75    76    77    81  
   76    83    84    85    77    78    79    80    81    82  
   83    84    85    77    78    79    80    81    82  
   78    79    80    81    82    83  
   79    80    81  
   80    81  
   81  
   82    83  
    0  
   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   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   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.030000   1.4250   1.2500   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   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   58   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   69   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   70   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   73   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   75   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   76   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   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
   83   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   84   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    43   465.000  1.376
   38    45   317.000  1.510
   43    44   745.000  1.250
   43    48   440.000  1.360
   48    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    70   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   268.000  1.529
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   310.000  1.447
   57    58   310.000  1.447
   57    70   310.000  1.447
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   268.000  1.529
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   320.000  1.410
   63    64   340.000  1.090
   63    67   268.000  1.529
   63    70   268.000  1.529
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    72   320.000  1.410
   72    73   214.000  1.327
   73    74   570.000  1.229
   73    75   317.000  1.522
   75    76   317.000  1.510
   75    77   268.000  1.529
   75    81   320.000  1.410
   76    45   317.000  1.510
   76    83   549.000  1.340
   45    46   340.000  1.090
   45    47   340.000  1.090
   83    84   340.000  1.080
   83    85   340.000  1.080
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   81    82   553.000  0.945
   70    71   340.000  1.090
   65    66   553.000  0.945
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   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    75.00000  111.63000
   33    38    43    70.00000  124.00000
   33    38    45    65.00000  117.92700
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    48    80.00000  120.01400
   38    45    76    70.00000  110.12100
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   43    48    49    90.00000  111.18400
   48    43    44    65.00000  121.00000
   48    49    50    35.00000  109.50000
   48    49    51    50.00000  109.50000
   48    49    70    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    54    58.35000  112.70000
   49    70    57    75.00000  113.73300
   49    70    63    58.35000  112.70000
   49    70    71    37.50000  110.70000
   51    49    50    37.50000  110.70000
   51    54    55    37.50000  110.70000
   51    54    56    37.50000  110.70000
   51    54    57    75.00000  113.73300
   53    51    52    33.00000  107.80000
   54    51    52    37.50000  110.70000
   54    51    53    37.50000  110.70000
   54    57    58    80.00000  110.40700
   54    57    70    80.00000  110.40700
   56    54    55    33.00000  107.80000
   57    54    55    50.00000  110.15500
   57    54    56    50.00000  110.15500
   57    58    59    50.00000  110.15500
   57    58    60    50.00000  110.15500
   57    58    61    75.00000  113.73300
   57    70    63    75.00000  113.73300
   57    70    71    50.00000  110.15500
   58    61    62    37.50000  110.70000
   58    61    63    58.35000  112.70000
   58    61    65    50.00000  109.50000
   60    58    59    33.00000  107.80000
   61    58    59    37.50000  110.70000
   61    58    60    37.50000  110.70000
   61    63    64    37.50000  110.70000
   61    63    67    58.35000  112.70000
   61    63    70    58.35000  112.70000
   61    65    66    55.00000  108.50000
   63    61    62    37.50000  110.70000
   63    67    68    37.50000  110.70000
   63    67    69    37.50000  110.70000
   63    67    72    50.00000  109.50000
   63    70    71    37.50000  110.70000
   67    63    64    37.50000  110.70000
   67    72    73    83.00000  116.90000
   69    67    68    33.00000  107.80000
   72    67    68    35.00000  109.50000
   72    67    69    35.00000  109.50000
   72    73    74    83.00000  123.40000
   72    73    75    81.00000  111.40000
   73    75    76    70.00000  109.06800
   73    75    77    63.00000  111.10000
   73    75    81    90.00000  109.61100
   75    73    74    80.00000  120.40000
   75    76    45    65.00000  117.92700
   75    76    83    70.00000  124.00000
   75    77    78    37.50000  110.70000
   75    77    79    37.50000  110.70000
   75    77    80    37.50000  110.70000
   75    81    82    55.00000  108.50000
   76    45    46    35.00000  109.50000
   76    45    47    35.00000  109.50000
   76    83    84    35.00000  120.00000
   76    83    85    35.00000  120.00000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   83    76    45    70.00000  124.00000
   85    83    84    35.00000  117.00000
   77    75    76    70.00000  112.02700
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   81    75    76    90.00000  110.39200
   81    75    77    50.00000  109.50000
   70    49    50    37.50000  110.70000
   70    49    51    58.35000  112.70000
   70    57    58    80.00000  110.40700
   70    63    64    37.50000  110.70000
   70    63    67    58.35000  112.70000
   65    61    62    35.00000  109.50000
   65    61    63    50.00000  109.50000
   39    33    34    37.50000  110.70000
   39    33    38    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
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   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    38    45   0.30250  1.0 1.0
   29    33    38    45  -0.14950 -1.0 2.0
   29    33    38    45   0.36900  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
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    48   7.00000 -1.0 2.0
   33    38    45    76   0.09700  1.0 1.0
   33    38    45    76   0.15600 -1.0 2.0
   33    38    45    76  -0.50800  1.0 3.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    38    45   0.34800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    41   0.15000  1.0 3.0
   38    33    39    42   0.15000  1.0 3.0
   38    43    48    49  -2.26850  1.0 1.0
   38    43    48    49   3.39050 -1.0 2.0
   43    38    45    76  -0.28300  1.0 1.0
   43    38    45    76   0.26700 -1.0 2.0
   43    38    45    76  -0.63300  1.0 3.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    48    49    50   0.08050  1.0 3.0
   43    48    49    51  -0.46850  1.0 1.0
   43    48    49    51   0.09300 -1.0 2.0
   43    48    49    51  -0.12850  1.0 3.0
   43    48    49    70  -0.46850  1.0 1.0
   43    48    49    70   0.09300 -1.0 2.0
   43    48    49    70  -0.12850  1.0 3.0
   44    43    48    49   2.00000 -1.0 2.0
   48    49    51    52   0.23400  1.0 3.0
   48    49    51    53   0.23400  1.0 3.0
   48    49    51    54   0.62750  1.0 1.0
   48    49    51    54  -0.30950 -1.0 2.0
   48    49    51    54   0.27300  1.0 3.0
   48    49    70    57   0.63850  1.0 1.0
   48    49    70    57   0.02700 -1.0 2.0
   48    49    70    63   0.62750  1.0 1.0
   48    49    70    63  -0.30950 -1.0 2.0
   48    49    70    63   0.27300  1.0 3.0
   48    49    70    71   0.23400  1.0 3.0
   49    51    54    55   0.15000  1.0 3.0
   49    51    54    56   0.15000  1.0 3.0
   49    51   -54    57   1.53400  1.0 1.0
   49    51   -54    57  -0.09950 -1.0 2.0
   49    51   -54    57   0.05700  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    54   0.15000  1.0 3.0
   50    49    70    57   0.15000  1.0 3.0
   50    49    70    63   0.15000  1.0 3.0
   50    49    70    71   0.15000  1.0 3.0
   51    49   -70    57   1.53400  1.0 1.0
   51    49   -70    57  -0.09950 -1.0 2.0
   51    49   -70    57   0.05700  1.0 3.0
   51    49    70    63   0.56750  1.0 1.0
   51    49    70    63  -0.07550 -1.0 2.0
   51    49    70    63   0.20000  1.0 3.0
   51    49    70    71   0.15000  1.0 3.0
   51    54    57    58   1.99000  1.0 1.0
   51    54    57    58   0.18800 -1.0 2.0
   51    54    57    58   0.81350  1.0 3.0
   51    54   -57    70   1.99000  1.0 1.0
   51    54   -57    70   0.18800 -1.0 2.0
   51    54   -57    70   0.81350  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    56   0.15000  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   53    51    54    55   0.15000  1.0 3.0
   53    51    54    56   0.15000  1.0 3.0
   53    51    54    57   0.15000  1.0 3.0
   54    57    58    59   0.28000  1.0 3.0
   54    57    58    60   0.28000  1.0 3.0
   54    57    58    61   1.99000  1.0 1.0
   54    57    58    61   0.18800 -1.0 2.0
   54    57    58    61   0.81350  1.0 3.0
   54    57   -70    49   1.99000  1.0 1.0
   54    57   -70    49   0.18800 -1.0 2.0
   54    57   -70    49   0.81350  1.0 3.0
   54    57    70    63   1.99000  1.0 1.0
   54    57    70    63   0.18800 -1.0 2.0
   54    57    70    63   0.81350  1.0 3.0
   54    57    70    71   0.28000  1.0 3.0
   55    54    57    58   0.28000  1.0 3.0
   55    54    57    70   0.28000  1.0 3.0
   56    54    57    58   0.28000  1.0 3.0
   56    54    57    70   0.28000  1.0 3.0
   57    58    61    62   0.15000  1.0 3.0
   57    58   -61    63   1.53400  1.0 1.0
   57    58   -61    63  -0.09950 -1.0 2.0
   57    58   -61    63   0.05700  1.0 3.0
   57    58    61    65   3.18500  1.0 1.0
   58    57    70    49   1.99000  1.0 1.0
   58    57    70    49   0.18800 -1.0 2.0
   58    57    70    49   0.81350  1.0 3.0
   58    57   -70    63   1.99000  1.0 1.0
   58    57   -70    63   0.18800 -1.0 2.0
   58    57   -70    63   0.81350  1.0 3.0
   58    57    70    71   0.28000  1.0 3.0
   58    61    63    64   0.15000  1.0 3.0
   58    61    63    67   0.56750  1.0 1.0
   58    61    63    67  -0.07550 -1.0 2.0
   58    61    63    67   0.20000  1.0 3.0
   58    61   -63    70   0.56750  1.0 1.0
   58    61   -63    70  -0.07550 -1.0 2.0
   58    61   -63    70   0.20000  1.0 3.0
   58    61    65    66  -0.11600  1.0 1.0
   58    61    65    66  -0.09450 -1.0 2.0
   58    61    65    66   0.21250  1.0 3.0
   59    58    61    62   0.15000  1.0 3.0
   59    58    61    63   0.15000  1.0 3.0
   59    58    61    65   0.23400  1.0 3.0
   60    58    61    62   0.15000  1.0 3.0
   60    58    61    63   0.15000  1.0 3.0
   60    58    61    65   0.23400  1.0 3.0
   61    63    67    68   0.15000  1.0 3.0
   61    63    67    69   0.15000  1.0 3.0
   61    63    67    72   0.62750  1.0 1.0
   61    63    67    72  -0.30950 -1.0 2.0
   61    63    67    72   0.27300  1.0 3.0
   61    63    70    49   0.56750  1.0 1.0
   61    63    70    49  -0.07550 -1.0 2.0
   61    63    70    49   0.20000  1.0 3.0
   61    63   -70    57   1.53400  1.0 1.0
   61    63   -70    57  -0.09950 -1.0 2.0
   61    63   -70    57   0.05700  1.0 3.0
   61    63    70    71   0.15000  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    67   0.15000  1.0 3.0
   62    61    63    70   0.15000  1.0 3.0
   62    61    65    66   0.19450  1.0 3.0
   63    61    65    66  -0.11600  1.0 1.0
   63    61    65    66  -0.09450 -1.0 2.0
   63    61    65    66   0.21250  1.0 3.0
   63    67    72    73  -0.25900  1.0 1.0
   63    67    72    73  -0.47000 -1.0 2.0
   63    67    72    73   0.11750  1.0 3.0
   64    63    67    68   0.15000  1.0 3.0
   64    63    67    69   0.15000  1.0 3.0
   64    63    67    72   0.23400  1.0 3.0
   64    63    70    49   0.15000  1.0 3.0
   64    63    70    57   0.15000  1.0 3.0
   64    63    70    71   0.15000  1.0 3.0
   67    63    70    49   0.56750  1.0 1.0
   67    63    70    49  -0.07550 -1.0 2.0
   67    63    70    49   0.20000  1.0 3.0
   67    63    70    57   1.53400  1.0 1.0
   67    63    70    57  -0.09950 -1.0 2.0
   67    63    70    57   0.05700  1.0 3.0
   67    63    70    71   0.15000  1.0 3.0
   67    72    73    74   3.00000 -1.0 2.0
   67    72    73    75   1.63150  1.0 1.0
   67    72    73    75   2.92000 -1.0 2.0
   68    67    72    73   0.08050  1.0 3.0
   69    67    72    73   0.08050  1.0 3.0
   72    73    75    76   0.40000  1.0 3.0
   72    73    75    77   0.36750  1.0 3.0
   72    73    75    81   0.30750  1.0 1.0
   72    73    75    81   1.13850 -1.0 2.0
   72    73    75    81   0.38850  1.0 3.0
   73    75    76    45   0.17250  1.0 1.0
   73    75    76    45  -0.04100 -1.0 2.0
   73    75    76    45  -0.33850  1.0 3.0
   73    75    76    83  -0.51250  1.0 1.0
   73    75    76    83  -0.88800 -1.0 2.0
   73    75    76    83   0.08850  1.0 3.0
   73    75    77    78  -0.11250  1.0 3.0
   73    75    77    79  -0.11250  1.0 3.0
   73    75    77    80  -0.11250  1.0 3.0
   73    75    81    82   0.91850  1.0 1.0
   73    75    81    82   0.57950  1.0 3.0
   74    73    75    76   0.30150 -1.0 2.0
   74    73    75    77   0.30150 -1.0 2.0
   74    73    75    81   0.30150 -1.0 2.0
   75    76    45    38   0.09700  1.0 1.0
   75    76    45    38   0.15600 -1.0 2.0
   75    76    45    38  -0.50800  1.0 3.0
   75    76    45    46   0.34800  1.0 3.0
   75    76    45    47   0.34800  1.0 3.0
   75    76    83    84   7.00000 -1.0 2.0
   75    76    83    85   7.00000 -1.0 2.0
   76    75    77    78   0.15000  1.0 3.0
   76    75    77    79   0.15000  1.0 3.0
   76    75    77    80   0.15000  1.0 3.0
   76    75    81    82  -0.07800  1.0 1.0
   76    75    81    82  -0.21500 -1.0 2.0
   76    75    81    82  -0.03150  1.0 3.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    48   7.00000 -1.0 2.0
   45    76    83    84   7.00000 -1.0 2.0
   45    76    83    85   7.00000 -1.0 2.0
   83    76    45    38  -0.28300  1.0 1.0
   83    76    45    38   0.26700 -1.0 2.0
   83    76    45    38  -0.63300  1.0 3.0
   83    76    45    46   0.00000  1.0 1.0
   83    76    45    47   0.00000  1.0 1.0
   77    75    76    45   0.46850  1.0 1.0
   77    75    76    45   0.08550 -1.0 2.0
   77    75    76    45   0.09800  1.0 3.0
   77    75    76    83   0.09850  1.0 1.0
   77    75    76    83   0.15250 -1.0 2.0
   77    75    76    83  -0.50650  1.0 3.0
   77    75    81    82  -0.11600  1.0 1.0
   77    75    81    82  -0.09450 -1.0 2.0
   77    75    81    82   0.21250  1.0 3.0
   81    75    76    45   0.18000  1.0 1.0
   81    75    76    45   0.16450 -1.0 2.0
   81    75    76    45   0.04450  1.0 3.0
   81    75    76    83   0.67800  1.0 1.0
   81    75    76    83   0.47050 -1.0 2.0
   81    75    76    83  -0.62500  1.0 3.0
   81    75    77    78   0.23400  1.0 3.0
   81    75    77    79   0.23400  1.0 3.0
   81    75    77    80   0.23400  1.0 3.0
   70    49    51    52   0.15000  1.0 3.0
   70    49    51    53   0.15000  1.0 3.0
   70    49   -51    54   0.56750  1.0 1.0
   70    49   -51    54  -0.07550 -1.0 2.0
   70    49   -51    54   0.20000  1.0 3.0
   70    57    58    59   0.28000  1.0 3.0
   70    57    58    60   0.28000  1.0 3.0
   70    57   -58    61   1.99000  1.0 1.0
   70    57   -58    61   0.18800 -1.0 2.0
   70    57   -58    61   0.81350  1.0 3.0
   70    63    67    68   0.15000  1.0 3.0
   70    63    67    69   0.15000  1.0 3.0
   70    63    67    72   0.62750  1.0 1.0
   70    63    67    72  -0.30950 -1.0 2.0
   70    63    67    72   0.27300  1.0 3.0
   65    61    63    64   0.23400  1.0 3.0
   65    61    63    67   0.86500  1.0 1.0
   65    61    63    67  -0.17500 -1.0 2.0
   65    61    63    67   0.20800  1.0 3.0
   65    61    63    70   0.86500  1.0 1.0
   65    61    63    70  -0.17500 -1.0 2.0
   65    61    63    70   0.20800  1.0 3.0
   39    33    38    43   0.09850  1.0 1.0
   39    33    38    43   0.15250 -1.0 2.0
   39    33    38    43  -0.50650  1.0 3.0
   39    33    38    45   0.46850  1.0 1.0
   39    33    38    45   0.08550 -1.0 2.0
   39    33    38    45   0.09800  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
   37    30    35    36  10.50000 -1.0 2.0
   33    45    38    43   1.10000 -1.0 2.0
   44    48    43    38   1.10000 -1.0 2.0
   72    75    73    74  10.50000 -1.0 2.0
   75    45    76    83   1.10000 -1.0 2.0
   84    85    83    76   1.10000 -1.0 2.0
END
