* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    154    247     466
    1     0 S   NP   _N1_     1    33.03691   101.60911   -22.87685
    2     1 S   H    _HN1     2     1.03450   113.91568   -58.53696
    3     1 S   H    _H1_     3     1.02760    17.01333  -131.35692
    4     1 S   H    _H2_     4     1.02911   118.13153   174.29164
    5     1 S   CT   _CA1     5     1.50358    95.10443    58.03413
    6     5 S   HC   _HA1     6     1.09607   104.61320  -172.90400
    7     5 S   CO3  _C1_     7     1.54608   111.13216    71.11073
    8     7 S   O2Z  _O11     8     1.26011   116.74214  -131.61454
    9     7 S   O2Z  _O12     9     1.26663   113.96666    48.18997
   10     5 S   CT   _CB1    10     1.53377   107.06111   -56.01578
   11    10 S   HC   HB11    11     1.09776   110.33571   -37.24221
   12    10 S   HC   HB12    12     1.09789   108.89418    78.83217
   13    10 S   CT   _CG1    13     1.53295   113.17660  -160.43639
   14    13 S   HC   HG11    14     1.09688   109.55153  -140.81127
   15    13 S   HC   HG12    15     1.09533   112.59743   -22.20721
   16    13 S   C    _CD1    16     1.51527   110.97353   101.61832
   17    16 S   O    _OE1    17     1.22892   121.45076    87.11776
   18    16 S   N    _N2_    18     1.38229   113.38983   -91.36997
   19    18 S   H    _HN2    19     1.01612   119.38171     0.74677
   20    18 S   CT1  _CA2    20     1.46326   123.19353  -179.48376
   21    20 S   HC   _HA2    21     1.09740   109.48113    -1.62883
   22    20 S   C    _C2_    22     1.53407   108.83577  -117.00385
   23    22 S   O    _O2_    23     1.23063   122.41741  -147.14462
   24    20 S   CT   _CB2    32     1.53379   110.98436   120.27540
   25    24 S   HC   HB21    33     1.09087   109.18909    52.78265
   26    24 S   HC   HB22    34     1.09493   110.77984   170.82845
   27    22 S   N    _N3_    24     1.38398   113.70740    40.50128
   28    27 S   H    _HN3    25     1.01579   119.36170    -1.66871
   29    24 S   S    _SG2    35     1.83107   111.33589   -70.72609
   30    27 S   CT   _CA3    26     1.45381   123.03293   175.88953
   31    30 S   HC   HA31    27     1.09525   107.20680   -77.37218
   32    30 S   HC   HA32    28     1.09549   108.53569    39.14557
   33    29 S   CT   _C5_    36     1.89403   102.64739   135.24455
   34    30 S   CO3  _C3_    29     1.52767   114.07455   161.94919
   35    34 S   O2Z  _O31    30     1.26419   116.01261    13.75528
   36    34 S   O2Z  _O32    31     1.26338   114.64844  -165.89866
   37    33 S   CT   _C6_    37     1.58408   107.13873   -67.18594
   38    37 S   HC   _H3_    38     1.09836   109.55609    -6.00531
   39    33 S   CT   _C12    49     1.59005   113.70972   178.59013
   40    39 S   OM   _O34    50     1.32192   114.49777   -29.87108
   41    39 S   HC   _H6_    51     1.10165   105.54714  -159.91790
   42    33 S   CT   _C4_    79     1.54044   107.20348    58.65935
   43    42 S   HC   _H12    80     1.09672   111.15358    59.22853
   44    42 S   HC   _H13    81     1.09312   113.41566   -61.83055
   45    42 S   HC   _H14    82     1.09516   111.26782   177.70527
   46    37 S   CO   _C7_    39     1.54103   117.34330   114.86591
   47    46 S   HC   _H4_    40     1.09322   108.92029   -48.39027
   48    46 S   OS   _O33    41     1.43426   114.32481    70.50610
   49    46 S   OS1  _O37    56     1.43792   107.54504  -165.60140
   50    48 S   CM   _C8_    42     1.36627   114.86673    43.14341
   51    50 S   HC   _H15    43     1.08093   110.88781   165.91930
   52    49 S   CO1  _C13    57     1.43062   112.84815   149.93930
   53    52 S   HC   _H7_    58     1.09828   108.82381    48.05766
   54    50 S   CM   _C9_    44     1.33662   125.86800   -15.37138
   55    54 S   HC   _H16    45     1.08595   119.36484   179.12800
   56    52 S   CT   _C14    59     1.53199   107.48918   167.76101
   57    56 S   HC   _H8_    60     1.09481   109.73225    49.63248
   58    37 S   CT   _C10    46     1.55243   106.57640  -120.48227
   59    56 S   CT   _C15    61     1.53182   111.71334   172.02669
   60    59 S   HC   _H9_    62     1.09667   110.06577    76.33428
   61    56 S   OH5  _O42    77     1.43036   109.82814   -66.49717
   62    61 S   HO   _H24    78     0.97201   108.24015   -60.23297
   63    58 S   CT   _C11    47     1.53759   103.74868    25.92592
   64    63 S   HC   _H5_    48     1.09680   112.76204  -164.26592
   65    58 S   OH   _O36    54     1.42494   111.32768   144.68655
   66    65 S   HO   _H18    55     0.97382   106.87866   -71.46499
   67    59 S   CT   _C16    63     1.53268   112.06013   -46.48913
   68    67 S   HC   _H10    64     1.09567   109.35414   -73.25589
   69    59 S   OH5  _O41    75     1.43016   109.46731  -168.02681
   70    69 S   HO   _H23    76     0.97641   107.93863    61.20264
   71    63 S   OH   _O35    52     1.43182   108.68425    76.80066
   72    71 S   HO   _H17    53     0.97472   105.62827  -151.59477
   73    67 S   CT   _C17    65     1.53016   110.81673    47.98944
   74    73 S   HC   _H11    66     1.09828   111.09232    64.35719
   75    67 S   OH5  _O40    73     1.42643   109.73317   169.92186
   76    75 S   HO   _H22    74     0.97241   108.22067   -57.40037
   77    52 S   OS1  _O38    67     1.42862   109.74602   -72.79469
   78    73 S   CT   _C18    68     1.52847   111.67882  -174.53019
   79    78 S   HC   _H19    69     1.09453   110.71710    68.48179
   80    78 S   HC   _H20    70     1.09370   111.82137   -53.89972
   81    78 S   OH5  _O39    71     1.42473   108.71330  -172.92632
   82    81 S   HO   _H21    72     0.97326   107.22203  -170.62239
  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  13   5   4   3
  19   2   1   1  22  10  14   6   5   6   2   1   1  13   5   7
  10   6   3  13   6   7   3  12   7   6  13   7   4   1   5   3
   2   1  12   7   3   1   1   1   9   6   3   1   4   4   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    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    46    58    63    39    40    41    42    43    44    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    46    47    48    54    58    63    64    39    40    41    71    65    49    42    43    44    45  
   35    36  
   36  
    0  
   38    46    47    48    50    54    55    58    63    64    39    40    41    71    65    66    49    52    42    43    44    45  
   46    47    48    54    58    63    39    65    49    42  
   40    41    71    72    65    42    43    44    45    46    54    58    63    64  
   41    71    42    58    63    64  
   71    42    58    63    64  
   43    44    45    46    58    63  
   44    45  
   45  
    0  
   47    48    50    51    54    58    63    65    49    52    53    56    77  
   48    50    58    49    52  
   50    51    54    55    58    49    52  
   52    53    56    57    59    73    77    61    50    58  
   51    54    55    58    63    65  
   54    55    58  
   53    56    57    59    60    67    73    74    77    78    69    61    62  
   56    57    59    73    77    61  
   55    58    63    64    71    65    66  
   58    63    65  
   57    59    60    67    68    73    77    75    69    70    61    62  
   59    60    67    77    69    61    62  
   63    64    71    72    65    66  
   60    67    68    73    74    77    78    75    76    69    70    61    62  
   67    68    73    75    69    70    61  
   62    67    69    77  
    0  
   64    71    72    65    66  
   71    72    65  
   66    71  
    0  
   68    73    74    77    78    79    80    81    75    76    69    70  
   73    74    77    78    75    76    69  
   70    73    75  
    0  
   72  
    0  
   74    77    78    79    80    81    82    75    76  
   77    78    79    80    81    75  
   76    77    78  
    0  
   78    79    80    81  
   79    80    81    82  
   80    81    82  
   81    82  
   82  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   41   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   49   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5500   0.0760  -0.030000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   55   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   59   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   62   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   63   3.5000   0.0660   0.205000   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   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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   268.000  1.529
   33    39   268.000  1.529
   33    42   268.000  1.529
   37    38   340.000  1.090
   37    46   250.000  1.527
   37    58   268.000  1.529
   46    47   340.000  1.090
   46    48   320.000  1.380
   46    49   320.000  1.380
   48    50   440.000  1.360
   50    51   340.000  1.080
   50    54   549.000  1.340
   54    55   340.000  1.080
   54    58   317.000  1.510
   58    63   268.000  1.529
   58    65   320.000  1.410
   63    64   340.000  1.090
   63    39   268.000  1.529
   63    71   320.000  1.410
   39    40   570.000  1.307
   39    41   340.000  1.090
   71    72   553.000  0.945
   65    66   553.000  0.945
   49    52   370.000  1.399
   52    53   360.000  1.097
   52    56   255.000  1.525
   52    77   370.000  1.399
   56    57   340.000  1.090
   56    59   268.000  1.529
   56    61   355.000  1.421
   59    60   340.000  1.090
   59    67   268.000  1.529
   59    69   355.000  1.421
   67    68   340.000  1.090
   67    73   268.000  1.529
   67    75   355.000  1.421
   73    74   340.000  1.090
   73    77   335.000  1.422
   73    78   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   355.000  1.421
   81    82   580.000  0.967
   75    76   580.000  0.967
   69    70   580.000  0.967
   61    62   580.000  0.967
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   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  111.63000
   29    33    39    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    46    75.00000  109.43000
   33    37    58    58.35000  112.70000
   33    39    63    58.35000  112.70000
   33    39    40    50.00000  109.50000
   33    39    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    37.50000  110.70000
   33    42    45    37.50000  110.70000
   37    46    47    45.00000  112.01100
   37    46    48    90.00000  108.56700
   37    46    49    90.00000  108.56700
   37    58    54    70.00000  112.02700
   37    58    63    58.35000  112.70000
   37    58    65    50.00000  109.50000
   46    37    38    45.00000  108.72000
   46    48    50    85.00000  113.97000
   46    49    52    90.00000  112.10700
   48    46    47    35.00000  109.50000
   48    50    51    55.00000  109.52600
   48    50    54    80.00000  120.01400
   50    54    55    35.00000  120.00000
   50    54    58    70.00000  124.00000
   54    50    51    35.00000  120.00000
   54    58    63    70.00000  112.02700
   54    58    65    90.00000  110.39200
   58    37    38    37.50000  110.70000
   58    37    46    75.00000  109.43000
   58    54    55    35.00000  117.00000
   58    63    64    37.50000  110.70000
   58    63    39    58.35000  112.70000
   58    63    71    50.00000  109.50000
   58    65    66    55.00000  108.50000
   63    39    40    50.00000  109.50000
   63    39    41    37.50000  110.70000
   63    71    72    55.00000  108.50000
   39    33    37    58.35000  112.70000
   39    63    64    37.50000  110.70000
   41    39    40    45.00000  125.66300
   71    63    64    35.00000  109.50000
   71    63    39    50.00000  109.50000
   65    58    63    50.00000  109.50000
   49    46    47    35.00000  109.50000
   49    46    48    92.60000  111.55000
   49    52    53    60.00000  105.75400
   49    52    56    90.00000  109.70700
   49    52    77   110.00000  113.16000
   52    56    57    45.00000  109.54000
   52    56    59    70.00000  111.10000
   52    56    61    90.00000  109.42000
   52    77    73    90.00000  112.10700
   56    52    53    45.00000  111.65000
   56    59    60    37.50000  110.70000
   56    59    67    58.35000  112.70000
   56    59    69    90.00000  111.45300
   56    61    62    65.00000  108.53500
   59    56    57    37.50000  110.70000
   59    67    68    37.50000  110.70000
   59    67    73    58.35000  112.70000
   59    67    75    90.00000  111.45300
   59    69    70    65.00000  108.53500
   67    59    60    37.50000  110.70000
   67    73    74    37.50000  110.70000
   67    73    77    95.00000  107.88500
   67    73    78    58.35000  112.70000
   67    75    76    65.00000  108.53500
   73    67    68    37.50000  110.70000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    81    90.00000  111.45300
   77    52    53    60.00000  105.75400
   77    52    56    90.00000  109.70700
   77    73    74    55.00000  108.98800
   78    73    74    37.50000  110.70000
   78    73    77    95.00000  107.88500
   78    81    82    65.00000  108.53500
   80    78    79    33.00000  107.80000
   81    78    79    60.00000  109.39000
   81    78    80    60.00000  109.39000
   75    67    68    60.00000  109.39000
   75    67    73    90.00000  111.45300
   69    59    60    60.00000  109.39000
   69    59    67    90.00000  111.45300
   61    56    57    60.00000  109.39000
   61    56    59    90.00000  111.45300
   42    33    37    58.35000  112.70000
   42    33    39    58.35000  112.70000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  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    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   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   0.15000  1.0 3.0
   29    33    37    46   0.44750  1.0 1.0
   29    33    37    46  -0.17800 -1.0 2.0
   29    33    37    46   0.20200  1.0 3.0
   29    33    37    58   0.44750  1.0 1.0
   29    33    37    58  -0.17800 -1.0 2.0
   29    33    37    58   0.20200  1.0 3.0
   29    33    39    63   0.44750  1.0 1.0
   29    33    39    63  -0.17800 -1.0 2.0
   29    33    39    63   0.20200  1.0 3.0
   29    33    39    40   0.56750  1.0 1.0
   29    33    39    40  -0.07550 -1.0 2.0
   29    33    39    40   0.20000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.15000  1.0 3.0
   29    33    42    45   0.15000  1.0 3.0
   33    37    46    47   0.15000  1.0 3.0
   33    37    46    48   0.62750  1.0 1.0
   33    37    46    48  -0.30950 -1.0 2.0
   33    37    46    48   0.27300  1.0 3.0
   33    37    46    49   0.62750  1.0 1.0
   33    37    46    49  -0.30950 -1.0 2.0
   33    37    46    49   0.27300  1.0 3.0
   33    37    58    54   0.34400  1.0 1.0
   33    37    58    54   0.09450 -1.0 2.0
   33    37    58    54   0.11100  1.0 3.0
   33    37   -58    63   0.56750  1.0 1.0
   33    37   -58    63  -0.07550 -1.0 2.0
   33    37   -58    63   0.20000  1.0 3.0
   33    37    58    65   0.86500  1.0 1.0
   33    37    58    65  -0.17500 -1.0 2.0
   33    37    58    65   0.20800  1.0 3.0
   37    33   -39    63   0.56750  1.0 1.0
   37    33   -39    63  -0.07550 -1.0 2.0
   37    33   -39    63   0.20000  1.0 3.0
   37    33    39    40   0.62750  1.0 1.0
   37    33    39    40  -0.30950 -1.0 2.0
   37    33    39    40   0.27300  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    42    43   0.15000  1.0 3.0
   37    33    42    44   0.15000  1.0 3.0
   37    33    42    45   0.15000  1.0 3.0
   37    46    48    50  -0.46850  1.0 1.0
   37    46    48    50   0.09300 -1.0 2.0
   37    46    48    50  -0.12850  1.0 3.0
   37    46    49    52   0.06250  1.0 1.0
   37    46    49    52  -0.01100 -1.0 2.0
   37    46    49    52   0.28050  1.0 3.0
   37    58    63    64   0.15000  1.0 3.0
   37    58   -63    39   0.56750  1.0 1.0
   37    58   -63    39  -0.07550 -1.0 2.0
   37    58   -63    39   0.20000  1.0 3.0
   37    58    63    71   0.86500  1.0 1.0
   37    58    63    71  -0.17500 -1.0 2.0
   37    58    63    71   0.20800  1.0 3.0
   37    58    65    66  -0.11600  1.0 1.0
   37    58    65    66  -0.09450 -1.0 2.0
   37    58    65    66   0.21250  1.0 3.0
   38    37    46    47   0.15000  1.0 3.0
   38    37    46    48   0.23400  1.0 3.0
   38    37    46    49   0.23400  1.0 3.0
   38    37    58    54   0.15000  1.0 3.0
   38    37    58    63   0.15000  1.0 3.0
   38    37    58    65   0.23400  1.0 3.0
   46    37    58    54   0.34400  1.0 1.0
   46    37    58    54   0.09450 -1.0 2.0
   46    37    58    54   0.11100  1.0 3.0
   46    37    58    63   3.97050  1.0 1.0
   46    37    58    65   0.86500  1.0 1.0
   46    37    58    65  -0.17500 -1.0 2.0
   46    37    58    65   0.20800  1.0 3.0
   46    48    50    51   0.50000 -1.0 2.0
   46    48   -50    54  -2.26850  1.0 1.0
   46    48   -50    54   3.39050 -1.0 2.0
   46    49    52    53   0.37050  1.0 3.0
   46    49    52    56   0.06250  1.0 1.0
   46    49    52    56  -0.01100 -1.0 2.0
   46    49    52    56   0.28050  1.0 3.0
   46    49    52    77  -0.12700  1.0 1.0
   46    49    52    77  -1.16200 -1.0 2.0
   46    49    52    77   0.58800  1.0 3.0
   47    46    48    50   0.08050  1.0 3.0
   47    46    49    52   0.37050  1.0 3.0
   48    46    49    52  -0.53350  1.0 1.0
   48    46    49    52  -0.78350 -1.0 2.0
   48    46    49    52   0.33750  1.0 3.0
   48    50    54    55   7.00000 -1.0 2.0
   48    50    54    58   7.00000 -1.0 2.0
   50    54   -58    37   0.09850  1.0 1.0
   50    54   -58    37   0.15250 -1.0 2.0
   50    54   -58    37  -0.50650  1.0 3.0
   50    54    58    63   0.09850  1.0 1.0
   50    54    58    63   0.15250 -1.0 2.0
   50    54    58    63  -0.50650  1.0 3.0
   50    54    58    65   0.67800  1.0 1.0
   50    54    58    65   0.47050 -1.0 2.0
   50    54    58    65  -0.62500  1.0 3.0
   51    50    54    55   7.00000 -1.0 2.0
   51    50    54    58   7.00000 -1.0 2.0
   54    58    63    64   0.15000  1.0 3.0
   54    58    63    39   0.34400  1.0 1.0
   54    58    63    39   0.09450 -1.0 2.0
   54    58    63    39   0.11100  1.0 3.0
   54    58    63    71   1.05650  1.0 1.0
   54    58    63    71   0.15600 -1.0 2.0
   54    58    63    71   0.53150  1.0 3.0
   54    58    65    66  -0.07800  1.0 1.0
   54    58    65    66  -0.21500 -1.0 2.0
   54    58    65    66  -0.03150  1.0 3.0
   55    54    58    37   0.00000  1.0 1.0
   55    54    58    63   0.00000  1.0 1.0
   55    54    58    65   0.00000  1.0 1.0
   58    37    46    47   0.15000  1.0 3.0
   58    37   -46    48   0.62750  1.0 1.0
   58    37   -46    48  -0.30950 -1.0 2.0
   58    37   -46    48   0.27300  1.0 3.0
   58    37    46    49   0.62750  1.0 1.0
   58    37    46    49  -0.30950 -1.0 2.0
   58    37    46    49   0.27300  1.0 3.0
   58    63   -39    33   0.56750  1.0 1.0
   58    63   -39    33  -0.07550 -1.0 2.0
   58    63   -39    33   0.20000  1.0 3.0
   58    63    39    40   0.62750  1.0 1.0
   58    63    39    40  -0.30950 -1.0 2.0
   58    63    39    40   0.27300  1.0 3.0
   58    63    39    41   0.15000  1.0 3.0
   58    63    71    72  -0.11600  1.0 1.0
   58    63    71    72  -0.09450 -1.0 2.0
   58    63    71    72   0.21250  1.0 3.0
   63    58    65    66  -0.11600  1.0 1.0
   63    58    65    66  -0.09450 -1.0 2.0
   63    58    65    66   0.21250  1.0 3.0
   64    63    39    33   0.15000  1.0 3.0
   64    63    39    40   0.23400  1.0 3.0
   64    63    39    41   0.15000  1.0 3.0
   64    63    71    72   0.19450  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    46   3.97050  1.0 1.0
   39    33   -37    58   0.56750  1.0 1.0
   39    33   -37    58  -0.07550 -1.0 2.0
   39    33   -37    58   0.20000  1.0 3.0
   39    33    42    43   0.15000  1.0 3.0
   39    33    42    44   0.15000  1.0 3.0
   39    33    42    45   0.15000  1.0 3.0
   39    63    71    72  -0.11600  1.0 1.0
   39    63    71    72  -0.09450 -1.0 2.0
   39    63    71    72   0.21250  1.0 3.0
   71    63    39    33   0.86500  1.0 1.0
   71    63    39    33  -0.17500 -1.0 2.0
   71    63    39    33   0.20800  1.0 3.0
   71    63    39    40   3.69350  1.0 1.0
   71    63    39    40  -1.82950 -1.0 2.0
   71    63    39    41   0.23400  1.0 3.0
   65    58    63    64   0.23400  1.0 3.0
   65    58    63    39   0.86500  1.0 1.0
   65    58    63    39  -0.17500 -1.0 2.0
   65    58    63    39   0.20800  1.0 3.0
   65    58    63    71   3.75450  1.0 1.0
   49    46    48    50  -0.48150  1.0 1.0
   49    46    48    50   0.09250 -1.0 2.0
   49    46    48    50  -0.12850  1.0 3.0
   49    52    56    57   0.23400  1.0 3.0
   49    52    56    59   0.62750  1.0 1.0
   49    52    56    59  -0.30950 -1.0 2.0
   49    52    56    59   0.27300  1.0 3.0
   49    52    56    61   1.51850  1.0 1.0
   49    52    77    73  -0.70400  1.0 1.0
   49    52    77    73  -0.90350 -1.0 2.0
   52    56    59    60   0.15000  1.0 3.0
   52    56    59    67   0.56750  1.0 1.0
   52    56    59    67  -0.07550 -1.0 2.0
   52    56    59    67   0.20000  1.0 3.0
   52    56    59    69  -0.47750  1.0 1.0
   52    56    61    62   0.29150  1.0 1.0
   52    56    61    62  -0.28350 -1.0 2.0
   52    56    61    62   0.43600  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    59   0.15000  1.0 3.0
   53    52    56    61   0.23400  1.0 3.0
   53    52    77    73   0.37050  1.0 3.0
   56    52    77    73   0.06250  1.0 1.0
   56    52    77    73  -0.01100 -1.0 2.0
   56    52    77    73   0.28050  1.0 3.0
   56    59    67    68   0.15000  1.0 3.0
   56    59   -67    73   0.56750  1.0 1.0
   56    59   -67    73  -0.07550 -1.0 2.0
   56    59   -67    73   0.20000  1.0 3.0
   56    59    67    75  -0.47750  1.0 1.0
   56    59    69    70   0.29150  1.0 1.0
   56    59    69    70  -0.28350 -1.0 2.0
   56    59    69    70   0.43600  1.0 3.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    59    67   0.15000  1.0 3.0
   57    56    59    69   0.23400  1.0 3.0
   57    56    61    62   0.19450  1.0 3.0
   59    56    61    62   0.29150  1.0 1.0
   59    56    61    62  -0.28350 -1.0 2.0
   59    56    61    62   0.43600  1.0 3.0
   59    67    73    74   0.15000  1.0 3.0
   59    67    73    77   0.62750  1.0 1.0
   59    67    73    77  -0.30950 -1.0 2.0
   59    67    73    77   0.27300  1.0 3.0
   59    67    73    78   0.56750  1.0 1.0
   59    67    73    78  -0.07550 -1.0 2.0
   59    67    73    78   0.20000  1.0 3.0
   59    67    75    76   0.29150  1.0 1.0
   59    67    75    76  -0.28350 -1.0 2.0
   59    67    75    76   0.43600  1.0 3.0
   60    59    67    68   0.15000  1.0 3.0
   60    59    67    73   0.15000  1.0 3.0
   60    59    67    75   0.23400  1.0 3.0
   60    59    69    70   0.19450  1.0 3.0
   67    59    69    70   0.29150  1.0 1.0
   67    59    69    70  -0.28350 -1.0 2.0
   67    59    69    70   0.43600  1.0 3.0
   67    73   -77    52   0.06250  1.0 1.0
   67    73   -77    52  -0.01100 -1.0 2.0
   67    73   -77    52   0.28050  1.0 3.0
   67    73    78    79   0.15000  1.0 3.0
   67    73    78    80   0.15000  1.0 3.0
   67    73    78    81  -0.47750  1.0 1.0
   68    67    73    74   0.15000  1.0 3.0
   68    67    73    77   0.23400  1.0 3.0
   68    67    73    78   0.15000  1.0 3.0
   68    67    75    76   0.19450  1.0 3.0
   73    67    75    76   0.29150  1.0 1.0
   73    67    75    76  -0.28350 -1.0 2.0
   73    67    75    76   0.43600  1.0 3.0
   73    78    81    82   0.29150  1.0 1.0
   73    78    81    82  -0.28350 -1.0 2.0
   73    78    81    82   0.43600  1.0 3.0
   74    73    77    52   0.37050  1.0 3.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    81   0.23400  1.0 3.0
   77    52    56    57   0.23400  1.0 3.0
   77    52   -56    59   0.62750  1.0 1.0
   77    52   -56    59  -0.30950 -1.0 2.0
   77    52   -56    59   0.27300  1.0 3.0
   77    52    56    61   1.51850  1.0 1.0
   77    73    78    79   0.23400  1.0 3.0
   77    73    78    80   0.23400  1.0 3.0
   77    73    78    81   1.51850  1.0 1.0
   78    73    77    52   0.06250  1.0 1.0
   78    73    77    52  -0.01100 -1.0 2.0
   78    73    77    52   0.28050  1.0 3.0
   79    78    81    82   0.19450  1.0 3.0
   80    78    81    82   0.19450  1.0 3.0
   75    67    73    74   0.23400  1.0 3.0
   75    67    73    77   1.51850  1.0 1.0
   75    67    73    78  -0.47750  1.0 1.0
   69    59    67    68   0.23400  1.0 3.0
   69    59    67    73  -0.47750  1.0 1.0
   69    59    67    75   3.77950  1.0 1.0
   61    56    59    60   0.23400  1.0 3.0
   61    56    59    67  -0.47750  1.0 1.0
   61    56    59    69   3.77950  1.0 1.0
   42    33    37    38   0.15000  1.0 3.0
   42    33    37    46   3.97050  1.0 1.0
   42    33    37    58   0.56750  1.0 1.0
   42    33    37    58  -0.07550 -1.0 2.0
   42    33    37    58   0.20000  1.0 3.0
   42    33    39    63   0.56750  1.0 1.0
   42    33    39    63  -0.07550 -1.0 2.0
   42    33    39    63   0.20000  1.0 3.0
   42    33    39    40   0.62750  1.0 1.0
   42    33    39    40  -0.30950 -1.0 2.0
   42    33    39    40   0.27300  1.0 3.0
   42    33    39    41   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
   48    51    50    54   1.10000 -1.0 2.0
   58    55    54    50   1.10000 -1.0 2.0
END
