* LIGAND DATABASE FILE (OPLS2005)
*
001      78    79    139    222     415
    1     0 S   NP   _N1_     1    27.86286    96.11903   -24.14904
    2     1 S   H    _HN1     2     1.02836    34.08501   166.76124
    3     1 S   H    _H1_     3     1.02777   110.25858  -101.01371
    4     1 S   H    _H2_     4     1.02957    74.28419     3.14286
    5     1 S   CT   _CA1     5     1.50147   132.51740   106.61858
    6     5 S   HC   _HA1     6     1.09575   105.19069    90.50629
    7     5 S   CO3  _C1_     7     1.53769   112.33047   -29.65125
    8     7 S   O2Z  _O11     8     1.26370   114.98531   -43.98563
    9     7 S   O2Z  _O12     9     1.26228   114.92396   134.97910
   10     5 S   CT   _CB1    10     1.53080   107.40817  -151.60425
   11    10 S   HC   HB11    11     1.09832   109.28815   -50.24136
   12    10 S   HC   HB12    12     1.09815   110.44783    66.29480
   13    10 S   CT   _CG1    13     1.53042   112.71607  -171.28695
   14    13 S   HC   HG11    14     1.09588   110.54807   -65.51597
   15    13 S   HC   HG12    15     1.09659   109.87742    53.71488
   16    13 S   C    _CD1    16     1.51850   112.20237   174.06106
   17    16 S   O    _OE1    17     1.22777   123.26561     3.32402
   18    16 S   N    _N2_    18     1.38581   111.84511  -176.65930
   19    18 S   H    _HN2    19     1.01568   119.09602     3.60370
   20    18 S   CT1  _CA2    20     1.45596   122.59497   177.53145
   21    20 S   HC   _HA2    21     1.09723   108.95435    27.45464
   22    20 S   C    _C2_    22     1.52996   107.78581   -90.14777
   23    22 S   O    _O2_    23     1.22917   123.02805   -27.34510
   24    20 S   CT   _CB2    32     1.53116   112.49782   151.12033
   25    24 S   HC   HB21    33     1.09608   110.40046    51.44526
   26    24 S   HC   HB22    34     1.09353   109.28844   169.99925
   27    22 S   N    _N3_    24     1.38716   112.06486   156.82671
   28    27 S   H    _HN3    25     1.01514   119.56618    -2.00662
   29    24 S   S    _SG2    35     1.82246   112.15591   -69.99488
   30    27 S   CT   _CA3    26     1.45391   123.02128   170.48031
   31    30 S   HC   HA31    27     1.09520   109.08260    29.27745
   32    30 S   HC   HA32    28     1.09463   107.23784   146.70968
   33    29 S   CT   _C7_    36     1.85521    99.24528   179.77272
   34    33 S   HC   _H5_    37     1.09222   105.89778   -51.39527
   35    30 S   CO3  _C3_    29     1.53183   113.22540   -93.52496
   36    35 S   O2Z  _O31    30     1.26459   115.95579   -28.50392
   37    35 S   O2Z  _O32    31     1.26396   114.68861   151.88004
   38    33 S   CM   _C8_    38     1.52160   109.38778    69.55563
   39    38 S   CT   _C4_    39     1.52097   113.92636    73.76908
   40    39 S   HC   _H7_    40     1.09739   111.01282   171.14126
   41    39 S   HC   _H8_    41     1.09787   108.31890   -73.17073
   42    38 S   CM   _C9_    54     1.34686   126.58108  -107.91387
   43    42 S   HC   _H10    55     1.08740   119.54697  -179.94065
   44    39 S   CT1  _C5_    42     1.53350   112.97906    47.68094
   45    44 S   HC   _H3_    43     1.09822   107.03716  -165.53042
   46    42 S   CG   _C10    56     1.47359   124.16084     0.83016
   47    46 S   HC   _H11    57     1.09735   119.64399    -7.22222
   48    44 S   NT   _N4_    44     1.47585   112.11803   -48.16812
   49    48 S   H    _H9_    45     1.02271   109.36399   175.80707
   50    44 S   CO3  _C21    51     1.54976   116.47641    77.16584
   51    50 S   O2Z  _O40    52     1.26329   116.25198    -4.38070
   52    50 S   O2Z  _O39    53     1.26636   114.80339   174.47160
   53    46 S   NIP  _N5_    58     1.28435   122.47034   172.44778
   54    53 S   H    _H12    59     1.02606   118.53414    -1.11803
   55    33 S   CT1  _C6_    46     1.54308   113.00589  -168.58946
   56    55 S   HC   _H4_    47     1.10012   108.04117   174.20918
   57    53 S   CT1  _C11    60     1.49278   125.58367   179.41785
   58    57 S   HC   _H6_    61     1.09693   107.56897   -10.36094
   59    55 S   CO3  _C20    48     1.55200   115.81382    58.69017
   60    59 S   O2Z  _O38    49     1.26554   115.36328    25.81332
   61    59 S   O2Z  _O37    50     1.26554   116.10066  -157.15027
   62    57 S   CO3  _C19    62     1.53622   105.93214  -128.21292
   63    62 S   O2Z  _O36    63     1.26319   115.88155   -71.73768
   64    62 S   O2Z  _O35    64     1.26392   114.57257   107.52519
   65    57 S   CT   _C12    65     1.53203   107.89038   109.17163
   66    65 S   HC   _H13    66     1.09926   110.24579    60.00839
   67    65 S   HC   _H14    67     1.09911   109.89930   -55.46425
   68    65 S   CM   _C13    68     1.51301   113.04913  -176.83510
   69    68 S   CM   _C18    69     1.45128   117.06952    74.28968
   70    69 S   HC   _H17    70     1.08669   117.68882    -0.12667
   71    69 S   CM   _C17    71     1.33720   123.46048   179.69610
   72    71 S   HC   _H16    72     1.08281   122.24945   179.91153
   73    71 S   CO4  _C16    73     1.47489   119.27280    -0.30132
   74    73 S   O    _O34    74     1.22127   122.52772   179.33148
   75    73 S   CO4  _C15    75     1.50849   117.84481    -0.82448
   76    75 S   O    _O33    76     1.22142   119.46751  -179.07953
   77    68 S   CM   _C14    77     1.34235   121.42464  -107.43819
   78    77 S   HC   _H15    78     1.08406   122.54321     0.98298
  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
  16   7   2   1   1  15  13   6   5   8   3   9   6   7   3   9
   4   3   1   1  10   4   4   3  10   7   2   1   1   6   2   1
   9   4   3   9   8   4   6   3   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    55    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    48    55    56    59    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    48    49    55    56    59    60    61    42    43    46  
   38    39    48    55    56    59    42  
   36    37  
   37  
    0  
   39    40    41    44    45    48    55    56    59    50    42    43    46    47    53  
   40    41    44    45    48    49    55    50    51    52    42    43    46  
   41    44    45    48    50    42  
   44    45    48    50    42  
   43    46    47    53    54    57    44    55  
   46    47    53  
   45    48    49    55    56    59    50    51    52  
   48    49    55    50    51    52  
   47    53    54    57    58    62    65  
   53    54    57  
   49    55    56    59    60    61    50    51    52  
   55    56    59    50  
   51    52    55  
   52  
    0  
   54    57    58    62    63    64    65    66    67    68  
   57    58    62    65  
   56    59    60    61  
   59    60    61  
   58    62    63    64    65    66    67    68    69    77  
   62    63    64    65    66    67    68  
   60    61  
   61  
    0  
   63    64    65    66    67    68  
   64    65  
   65  
   66    67    68    69    70    71    75    77    78  
   67    68    69    77  
   68    69    77  
   69    70    71    72    73    75    76    77    78  
   70    71    72    73    74    75    77    78  
   71    72    73    77  
   72    73    74    75    76    77  
   73    74    75  
   74    75    76    77    78  
   75    76    77  
   76    77    78  
   77    78  
   78  
    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   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.120000   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660  -0.037500   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   46   3.7500   0.1050   0.263400   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.273100   1.4250   1.2500   0.008598240   0.268726247
   48   3.3000   0.1700  -0.625000   1.8650   1.6500   0.051222218  -2.220205820
   49   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   50   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   52   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   53   3.2500   0.1700  -0.139000   2.2900   2.0360   0.003973653   1.685851020
   54   0.5000   0.0300   0.480000   0.9960   0.8600   0.030040813  -0.651083722
   55   3.5000   0.0660  -0.037500   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5000   0.0660  -0.037500   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   59   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   62   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   69   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   70   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   75   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   76   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   77   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   78   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    55   268.000  1.529
   38    39   317.000  1.510
   38    42   549.000  1.340
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    44   268.000  1.529
   44    45   340.000  1.090
   44    48   305.000  1.457
   44    50   317.000  1.522
   48    49   434.000  1.010
   48    55   305.000  1.457
   55    56   340.000  1.090
   55    59   317.000  1.522
   59    60   656.000  1.250
   59    61   656.000  1.250
   50    51   656.000  1.250
   50    52   656.000  1.250
   42    43   340.000  1.080
   42    46   400.000  1.403
   46    47   385.000  1.083
   46    53   635.000  1.286
   53    54   490.000  1.015
   53    57   280.000  1.462
   57    58   340.000  1.090
   57    62   317.000  1.522
   57    65   268.000  1.529
   62    63   656.000  1.250
   62    64   656.000  1.250
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   317.000  1.510
   68    69   380.000  1.444
   68    77   549.000  1.340
   69    70   340.000  1.080
   69    71   549.000  1.340
   71    72   340.000  1.080
   71    73   320.000  1.462
   73    74   570.000  1.229
   73    75   250.000  1.523
   75    76   570.000  1.229
   75    77   320.000  1.462
   77    78   340.000  1.080
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    55    75.00000  108.68000
   33    38    39    65.00000  117.92700
   33    38    42    70.00000  124.00000
   33    55    48    80.00000  111.22000
   33    55    56    37.50000  110.70000
   33    55    59    63.00000  111.10000
   38    33    34    35.00000  109.50000
   38    39    40    35.00000  109.50000
   38    39    41    35.00000  109.50000
   38    39    44    70.00000  112.02700
   38    42    43    35.00000  120.00000
   38    42    46    65.00000  121.68800
   39    44    45    37.50000  110.70000
   39    44    48    80.00000  111.22000
   39    44    50    63.00000  111.10000
   41    39    40    33.00000  107.80000
   44    39    40    37.50000  110.70000
   44    39    41    37.50000  110.70000
   44    48    49    50.00000  111.55300
   44    48    55    51.80000  107.20000
   44    50    51    70.00000  117.00000
   44    50    52    70.00000  117.00000
   48    44    45    50.00000  109.55000
   48    55    56    50.00000  109.55000
   48    55    59    75.00000  111.54000
   55    33    34    37.50000  110.70000
   55    33    38    70.00000  112.02700
   55    48    49    50.00000  111.55300
   55    59    60    70.00000  117.00000
   55    59    61    70.00000  117.00000
   59    55    56    35.00000  109.50000
   61    59    60    80.00000  126.00000
   50    44    45    35.00000  109.50000
   50    44    48    75.00000  111.54000
   52    50    51    80.00000  126.00000
   42    38    39    70.00000  124.00000
   42    46    47    40.00000  123.36000
   42    46    53    65.00000  126.03000
   46    42    43    40.00000  116.17200
   46    53    54    45.00000  118.89500
   46    53    57    70.00000  122.59000
   53    46    47    45.00000  118.03900
   53    57    58    50.00000  106.46400
   53    57    62    75.00000  110.00000
   53    57    65    75.00000  111.57000
   57    53    54    45.00000  117.21000
   57    62    63    70.00000  117.00000
   57    62    64    70.00000  117.00000
   57    65    66    37.50000  110.70000
   57    65    67    37.50000  110.70000
   57    65    68    70.00000  112.02700
   62    57    58    35.00000  109.50000
   64    62    63    80.00000  126.00000
   65    57    58    37.50000  110.70000
   65    57    62    63.00000  111.10000
   65    68    69    70.00000  124.00000
   65    68    77    70.00000  124.00000
   67    65    66    33.00000  107.80000
   68    65    66    35.00000  109.50000
   68    65    67    35.00000  109.50000
   68    69    70    35.00000  120.00000
   68    69    71    70.00000  123.01800
   68    77    75    65.00000  118.96000
   68    77    78    35.00000  120.00000
   69    71    72    35.00000  120.00000
   69    71    73    65.00000  118.96000
   71    69    70    35.00000  120.00000
   71    73    74    80.00000  123.72100
   71    73    75    65.00000  116.00000
   73    71    72    40.00000  117.72500
   73    75    76    80.00000  119.30300
   73    75    77    65.00000  116.00000
   75    73    74    80.00000  119.30300
   75    77    78    40.00000  117.72500
   77    68    69    70.00000  123.01800
   77    75    76    80.00000  123.72100
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    55   0.01700  1.0 1.0
   24    29    33    55  -0.23550 -1.0 2.0
   24    29    33    55   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    39   0.30250  1.0 1.0
   29    33    38    39  -0.14950 -1.0 2.0
   29    33    38    39   0.36900  1.0 3.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    55    48   0.56750  1.0 1.0
   29    33    55    48  -0.07550 -1.0 2.0
   29    33    55    48   0.20000  1.0 3.0
   29    33    55    56   0.15000  1.0 3.0
   29    33    55    59  -2.17200  1.0 1.0
   29    33    55    59  -0.85700 -1.0 2.0
   33    38    39    40   0.34800  1.0 3.0
   33    38    39    41   0.34800  1.0 3.0
   33    38    39    44   0.46850  1.0 1.0
   33    38    39    44   0.08550 -1.0 2.0
   33    38    39    44   0.09800  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    46   7.00000 -1.0 2.0
   33    55    59    60   0.00000  1.0 1.0
   33    55    59    61   0.00000  1.0 1.0
   34    33    38    39   0.34800  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    55    48   0.15000  1.0 3.0
   34    33    55    56   0.15000  1.0 3.0
   34    33    55    59  -0.03800  1.0 3.0
   38    33    55    48   0.59950  1.0 1.0
   38    33    55    48  -0.21400 -1.0 2.0
   38    33    55    48   0.56200  1.0 3.0
   38    33    55    56   0.15000  1.0 3.0
   38    33    55    59  -0.98800  1.0 1.0
   38    33    55    59   0.48800 -1.0 2.0
   38    33    55    59   0.76800  1.0 3.0
   38    39    44    45   0.15000  1.0 3.0
   38    39   -44    48   0.59950  1.0 1.0
   38    39   -44    48  -0.21400 -1.0 2.0
   38    39   -44    48   0.56200  1.0 3.0
   38    39    44    50  -0.98800  1.0 1.0
   38    39    44    50   0.48800 -1.0 2.0
   38    39    44    50   0.76800  1.0 3.0
   38    42    46    47   1.36050 -1.0 2.0
   38    42    46    53   1.09700  1.0 1.0
   38    42    46    53   0.56350 -1.0 2.0
   38    42    46    53   0.49350  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    46   7.00000 -1.0 2.0
   39    44    48    49  -0.15950  1.0 1.0
   39    44    48    49   0.34650 -1.0 2.0
   39    44    48    49   0.05750  1.0 3.0
   39    44    48    55   0.23450  1.0 1.0
   39    44    48    55   0.02050 -1.0 2.0
   39    44    48    55   0.25250  1.0 3.0
   39    44    50    51   0.00000  1.0 1.0
   39    44    50    52   0.00000  1.0 1.0
   40    39    44    45   0.15000  1.0 3.0
   40    39    44    48   0.15000  1.0 3.0
   40    39    44    50  -0.03800  1.0 3.0
   41    39    44    45   0.15000  1.0 3.0
   41    39    44    48   0.15000  1.0 3.0
   41    39    44    50  -0.03800  1.0 3.0
   44    48   -55    33   0.23450  1.0 1.0
   44    48   -55    33   0.02050 -1.0 2.0
   44    48   -55    33   0.25250  1.0 3.0
   44    48    55    56   0.28000  1.0 3.0
   44    48    55    59  -1.76800  1.0 1.0
   44    48    55    59   1.02600 -1.0 2.0
   44    48    55    59   0.19700  1.0 3.0
   45    44    48    49   0.20000  1.0 3.0
   45    44    48    55   0.28000  1.0 3.0
   45    44    50    51   0.00000  1.0 1.0
   45    44    50    52   0.00000  1.0 1.0
   48    44    50    51   0.30150 -1.0 2.0
   48    44    50    52   0.30150 -1.0 2.0
   48    55    59    60   0.30150 -1.0 2.0
   48    55    59    61   0.30150 -1.0 2.0
   49    48    55    33  -0.15950  1.0 1.0
   49    48    55    33   0.34650 -1.0 2.0
   49    48    55    33   0.05750  1.0 3.0
   49    48    55    56   0.20000  1.0 3.0
   49    48    55    59   0.21900  1.0 1.0
   49    48    55    59  -0.24900 -1.0 2.0
   49    48    55    59   0.15200  1.0 3.0
   55    33   -38    39   0.46850  1.0 1.0
   55    33   -38    39   0.08550 -1.0 2.0
   55    33   -38    39   0.09800  1.0 3.0
   55    33    38    42   0.09850  1.0 1.0
   55    33    38    42   0.15250 -1.0 2.0
   55    33    38    42  -0.50650  1.0 3.0
   56    55    59    60   0.00000  1.0 1.0
   56    55    59    61   0.00000  1.0 1.0
   50    44    48    49   0.21900  1.0 1.0
   50    44    48    49  -0.24900 -1.0 2.0
   50    44    48    49   0.15200  1.0 3.0
   50    44    48    55  -1.76800  1.0 1.0
   50    44    48    55   1.02600 -1.0 2.0
   50    44    48    55   0.19700  1.0 3.0
   42    38    39    40   0.00000  1.0 1.0
   42    38    39    41   0.00000  1.0 1.0
   42    38    39    44   0.09850  1.0 1.0
   42    38    39    44   0.15250 -1.0 2.0
   42    38    39    44  -0.50650  1.0 3.0
   42    46    53    54   2.00000 -1.0 2.0
   42    46    53    57   2.00000 -1.0 2.0
   43    42    46    47   0.00000  1.0 1.0
   43    42    46    53   0.97550 -1.0 2.0
   46    53    57    58  -0.22200  1.0 3.0
   46    53    57    62   0.00000  1.0 1.0
   46    53    57    65   0.00000  1.0 1.0
   47    46    53    54   2.00000 -1.0 2.0
   47    46    53    57   2.00000 -1.0 2.0
   53    57    62    63   0.30150 -1.0 2.0
   53    57    62    64   0.30150 -1.0 2.0
   53    57    65    66   0.15000  1.0 3.0
   53    57    65    67   0.15000  1.0 3.0
   53    57    65    68   0.56750  1.0 1.0
   53    57    65    68  -0.07550 -1.0 2.0
   53    57    65    68   0.20000  1.0 3.0
   54    53    57    58   0.09500  1.0 3.0
   54    53    57    62   0.00000  1.0 1.0
   54    53    57    65   0.00000  1.0 1.0
   57    65    68    69   0.98200  1.0 1.0
   57    65    68    69  -0.11900 -1.0 2.0
   57    65    68    69   0.24250  1.0 3.0
   57    65    68    77   0.09850  1.0 1.0
   57    65    68    77   0.15250 -1.0 2.0
   57    65    68    77  -0.50650  1.0 3.0
   58    57    62    63   0.00000  1.0 1.0
   58    57    62    64   0.00000  1.0 1.0
   58    57    65    66   0.15000  1.0 3.0
   58    57    65    67   0.15000  1.0 3.0
   58    57    65    68   0.15000  1.0 3.0
   62    57    65    66  -0.03800  1.0 3.0
   62    57    65    67  -0.03800  1.0 3.0
   62    57    65    68  -0.98800  1.0 1.0
   62    57    65    68   0.48800 -1.0 2.0
   62    57    65    68   0.76800  1.0 3.0
   65    57    62    63   0.00000  1.0 1.0
   65    57    62    64   0.00000  1.0 1.0
   65    68    69    70   0.00000  1.0 1.0
   65    68    69    71  -0.18600  1.0 3.0
   65    68    77    75   7.00000 -1.0 2.0
   65    68    77    78   7.00000 -1.0 2.0
   66    65    68    69   0.00000  1.0 1.0
   66    65    68    77   0.00000  1.0 1.0
   67    65    68    69   0.00000  1.0 1.0
   67    65    68    77   0.00000  1.0 1.0
   68    69    71    72   7.00000 -1.0 2.0
   68    69    71    73   7.00000 -1.0 2.0
   69    68    77    75   7.00000 -1.0 2.0
   69    68    77    78   7.00000 -1.0 2.0
   69    71    73    74   1.00000 -1.0 2.0
   69    71   -73    75   0.50400  1.0 1.0
   69    71   -73    75   1.60000 -1.0 2.0
   69    71   -73    75  -0.01800  1.0 3.0
   70    69    71    72   7.00000 -1.0 2.0
   70    69    71    73   7.00000 -1.0 2.0
   71    73    75    76   0.03000  1.0 1.0
   71    73    75    76   0.58800 -1.0 2.0
   71    73    75    76   0.15550  1.0 3.0
   71    73    75    77   0.43900  1.0 1.0
   71    73    75    77  -0.18150 -1.0 2.0
   71    73    75    77  -0.03650  1.0 3.0
   72    71    73    74   0.00000  1.0 1.0
   72    71    73    75   0.92800 -1.0 2.0
   73    75   -77    68   0.50400  1.0 1.0
   73    75   -77    68   1.60000 -1.0 2.0
   73    75   -77    68  -0.01800  1.0 3.0
   73    75    77    78   0.92800 -1.0 2.0
   74    73    75    76   0.06100 -1.0 2.0
   74    73    75    77   0.03000  1.0 1.0
   74    73    75    77   0.58800 -1.0 2.0
   74    73    75    77   0.15550  1.0 3.0
   76    75    77    68   1.00000 -1.0 2.0
   76    75    77    78   0.00000  1.0 1.0
   77    68    69    70  -0.18600  1.0 3.0
   77    68   -69    71   0.28850  1.0 1.0
   77    68   -69    71   2.61350 -1.0 2.0
   77    68   -69    71   0.78400  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    39    38    42   1.10000 -1.0 2.0
   60    55    59    61  10.50000 -1.0 2.0
   51    44    50    52  10.50000 -1.0 2.0
   46    43    42    38   1.10000 -1.0 2.0
   42    47    46    53  10.50000 -1.0 2.0
   57    54    53    46   1.00000 -1.0 2.0
   63    57    62    64  10.50000 -1.0 2.0
   65    69    68    77   1.10000 -1.0 2.0
   68    70    69    71   1.10000 -1.0 2.0
   73    72    71    69   1.10000 -1.0 2.0
   71    75    73    74  10.50000 -1.0 2.0
   73    77    75    76  10.50000 -1.0 2.0
   75    78    77    68   1.10000 -1.0 2.0
END
