* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    161    265     485
    1     0 S   NP   _N1_     1    28.68089    95.71252   -23.21012
    2     1 S   H    _HN1     2     1.02951    76.94145    22.38626
    3     1 S   H    _H1_     3     1.02830    34.90909   171.60326
    4     1 S   H    _H2_     4     1.02782   101.79711   -83.97778
    5     1 S   CT   _CA1     5     1.50101   139.66544   128.63760
    6     5 S   HC   _HA1     6     1.09571   105.22741    83.87099
    7     5 S   CO3  _C1_     7     1.53806   112.43707   -36.40803
    8     7 S   O2Z  _O11     8     1.26370   115.01512   -43.14900
    9     7 S   O2Z  _O12     9     1.26240   114.95088   136.06848
   10     5 S   CT   _CB1    10     1.53091   107.43217  -158.12833
   11    10 S   HC   HB11    11     1.09828   109.43025   -49.87188
   12    10 S   HC   HB12    12     1.09815   110.41486    66.74539
   13    10 S   CT   _CG1    13     1.52975   112.58151  -170.87764
   14    13 S   HC   HG11    14     1.09592   110.55526   -63.92493
   15    13 S   HC   HG12    15     1.09664   109.87180    55.29737
   16    13 S   C    _CD1    16     1.51789   112.32766   175.76858
   17    16 S   O    _OE1    17     1.22717   123.33325     2.78052
   18    16 S   N    _N2_    18     1.38632   111.57259  -177.34259
   19    18 S   H    _HN2    19     1.01586   118.93124     2.12946
   20    18 S   CT1  _CA2    20     1.46209   123.44077   178.99848
   21    20 S   HC   _HA2    21     1.09733   109.43625    -1.41153
   22    20 S   C    _C2_    22     1.53470   108.53339  -116.96703
   23    22 S   O    _O2_    23     1.23046   122.30838  -147.81015
   24    20 S   CT   _CB2    32     1.53408   111.34122   120.65137
   25    24 S   HC   HB21    33     1.09427   109.56473    56.29894
   26    24 S   HC   HB22    34     1.09461   110.00356   175.09955
   27    22 S   N    _N3_    24     1.38339   113.61262    39.64632
   28    27 S   H    _HN3    25     1.01611   119.55055    -3.45808
   29    24 S   S    _SG2    35     1.82981   111.11674   -65.69621
   30    27 S   CT   _CA3    26     1.45290   123.16682   177.03317
   31    30 S   HC   HA31    27     1.09550   107.51477   -64.23288
   32    30 S   HC   HA32    28     1.09557   107.96813    52.18858
   33    29 S   CT   _C18    36     1.88396   101.79576   161.26510
   34    30 S   CO3  _C3_    29     1.52947   114.11163   174.17900
   35    34 S   O2Z  _O31    30     1.26370   116.06182    -0.82803
   36    34 S   O2Z  _O32    31     1.26429   114.41296   179.23536
   37    33 S   CM   _C13    37     1.54359   105.17575   177.67081
   38    33 S   CT   _C19    64     1.54306   110.20202    57.90722
   39    38 S   HC   _H20    65     1.09537   111.77561   -55.83987
   40    38 S   HC   _H21    66     1.09948   109.28290  -172.03036
   41    37 S   CM   _C12    38     1.35757   122.78195   -99.33466
   42    37 S   CT   _C14    71     1.51827   112.03454    84.78824
   43    42 S   HC   _H14    72     1.09146   114.41167  -169.01886
   44    42 S   HC   _H15    73     1.09700   109.75403   -51.40586
   45    41 S   CM   _C11    39     1.47155   123.51479   175.66682
   46    45 S   HC   _H13    40     1.08365   119.13632     7.13732
   47    42 S   CT   _C15    74     1.52755   108.43367    68.79091
   48    47 S   HC   _H16    75     1.09450   110.09140  -162.44438
   49    47 S   HC   _H17    76     1.09616   109.84660    77.78341
   50    45 S   CM   _C10    41     1.34652   124.23078  -171.37338
   51    50 S   HC   _H12    42     1.08682   119.32281  -179.28236
   52    47 S   CO4  _C16    77     1.51673   111.55670   -41.58701
   53    52 S   O    _O33    78     1.23051   121.29971   166.82300
   54    50 S   CT   _C9_    43     1.50819   122.55113    -2.38540
   55    33 S   CT   _C17    79     1.54989   108.28443   -62.96649
   56    55 S   HC   _H18    80     1.09666   111.12518    97.73155
   57    55 S   HC   _H19    81     1.09785   112.62115   -22.03205
   58    54 S   CT   _C8_    44     1.54968   107.91675    25.10788
   59    58 S   HC   _H3_    45     1.10242   109.56683    61.35724
   60    54 S   CT   _C22    67     1.55462   105.67948   -97.52110
   61    60 S   HC   _H24    68     1.09432   112.66809   176.73062
   62    60 S   HC   _H25    69     1.09528   112.52811    55.29837
   63    60 S   HC   _H26    70     1.09731   110.84257   -63.32818
   64    58 S   CT   _C7_    46     1.52091   103.39730   173.48537
   65    64 S   HC   _H10    47     1.09480   112.08059  -156.96324
   66    64 S   HC   _H11    48     1.09538   111.70786    82.30190
   67    41 S   CT   _C21    59     1.54074   121.60238    -4.17082
   68    67 S   HC   _H4_    60     1.09788   106.54342   -99.74027
   69    64 S   CT   _C6_    49     1.54292   103.70062   -36.85720
   70    69 S   HC   _H8_    50     1.09632   109.91548   132.78927
   71    69 S   HC   _H9_    51     1.09616   110.09765  -109.90323
   72    67 S   CT   _C20    61     1.52961   114.32634    16.52647
   73    72 S   HC   _H22    62     1.09693   109.56961  -163.74540
   74    72 S   HC   _H23    63     1.09568   111.01748    79.20172
   75    54 S   CT   _C5_    52     1.55804   119.34591   137.96085
   76    75 S   CT   _C4_    53     1.53476   114.83129   -35.93359
   77    76 S   HC   _H5_    54     1.09559   110.88746    64.94484
   78    76 S   HC   _H6_    55     1.09302   113.17482   -57.29387
   79    76 S   HC   _H7_    56     1.09664   110.37657  -178.05017
   80    75 S   OH   _O34    57     1.42624   111.27491    85.68833
   81    80 S   HO   _H27    58     0.97252   107.92524   171.81376
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  12   5   4   3
  19   2   1   1  21  14   6   5  18  10   5   4  10   4   7   4
   3  14   4   4   3  22   3   1   1  19   9   9   3   2   1  11
   6   5   6   3   9   4   3   2   1   1   6   5   3   2   1   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    55    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    72    38    39    40    42    52    55    56    57  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    45    67    72    73    74    38    39    40    42    43    44    47    52    53    55    56    57  
   35    36  
   36  
    0  
   41    45    46    50    58    67    68    72    38    39    40    42    43    44    47    48    49    52    55    56    57  
   39    40    42    52    55    56    57    41    58    67    68    72    73    74  
   40    55    67    72    73    74  
   55    67    72    73    74  
   45    46    50    51    54    58    59    64    67    68    72    73    74    42    43    44    47    55  
   43    44    47    48    49    52    53    55    45    67  
   44    47    48    49    52  
   47    48    49    52  
   46    50    51    54    58    75    67    68    72    60  
   50    51    54    67  
   48    49    52    53    55    56    57  
   49    52    53    55  
   52    53    55  
   51    54    58    59    64    69    75    76    80    67    60    61    62    63  
   54    58    75    60  
   53    55    56    57  
   55    56    57  
   58    59    64    65    66    69    70    71    75    76    77    78    79    80    81    67    68    72    60    61    62    63  
   56    57    72  
   57  
    0  
   59    64    65    66    69    70    71    75    76    80    67    68    72    73    74    60    61    62    63  
   64    65    66    69    75    67    68    72    60  
   61    62    63    64    67    69    75    76    80  
   62    63    75  
   63    75  
   75  
   65    66    69    70    71    75    76    80    67    68    72  
   66    69    70    71    75    67  
   69    70    71    75    67  
   68    72    73    74    69    75  
   72    73    74  
   70    71    75    76    77    78    79    80    81  
   71    75    76    80  
   75    76    80  
   73    74  
   74  
    0  
   76    77    78    79    80    81  
   77    78    79    80    81  
   78    79    80  
   79    80  
   80  
   81  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   42   3.5000   0.0660  -0.120000   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   52   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   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   317.000  1.510
   33    38   268.000  1.529
   33    55   268.000  1.529
   37    41   549.000  1.340
   37    42   317.000  1.510
   41    45   380.000  1.444
   41    67   317.000  1.510
   45    46   340.000  1.080
   45    50   549.000  1.340
   50    51   340.000  1.080
   50    54   317.000  1.510
   54    58   268.000  1.529
   54    75   268.000  1.529
   54    60   268.000  1.529
   58    59   340.000  1.090
   58    64   268.000  1.529
   58    67   268.000  1.529
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    69   268.000  1.529
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    75   268.000  1.529
   75    76   268.000  1.529
   75    80   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   80    81   553.000  0.945
   67    68   340.000  1.090
   67    72   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    38   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    63   340.000  1.090
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   268.000  1.529
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    52   317.000  1.522
   52    53   570.000  1.229
   52    55   317.000  1.522
   55    56   340.000  1.090
   55    57   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    38    75.00000  111.63000
   29    33    55    75.00000  111.63000
   33    37    41    70.00000  124.00000
   33    37    42    65.00000  117.92700
   33    38    72    58.35000  112.70000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    55    52    63.00000  111.10000
   33    55    56    37.50000  110.70000
   33    55    57    37.50000  110.70000
   37    41    45    70.00000  123.01800
   37    41    67    70.00000  124.00000
   37    42    43    35.00000  109.50000
   37    42    44    35.00000  109.50000
   37    42    47    70.00000  112.02700
   41    45    46    35.00000  120.00000
   41    45    50    70.00000  123.01800
   41    67    58    70.00000  112.02700
   41    67    68    35.00000  109.50000
   41    67    72    70.00000  112.02700
   45    50    51    35.00000  120.00000
   45    50    54    70.00000  124.00000
   50    45    46    35.00000  120.00000
   50    54    58    70.00000  112.02700
   50    54    75    70.00000  112.02700
   50    54    60    70.00000  112.02700
   54    50    51    35.00000  117.00000
   54    58    59    37.50000  110.70000
   54    58    64    58.35000  112.70000
   54    58    67    58.35000  112.70000
   54    75    69    58.35000  112.70000
   54    75    76    58.35000  112.70000
   54    75    80    50.00000  109.50000
   54    60    61    37.50000  110.70000
   54    60    62    37.50000  110.70000
   54    60    63    37.50000  110.70000
   58    64    65    37.50000  110.70000
   58    64    66    37.50000  110.70000
   58    64    69    58.35000  112.70000
   58    67    68    37.50000  110.70000
   58    67    72    58.35000  112.70000
   64    58    59    37.50000  110.70000
   64    69    70    37.50000  110.70000
   64    69    71    37.50000  110.70000
   64    69    75    58.35000  112.70000
   66    64    65    33.00000  107.80000
   69    64    65    37.50000  110.70000
   69    64    66    37.50000  110.70000
   69    75    76    58.35000  112.70000
   69    75    80    50.00000  109.50000
   71    69    70    33.00000  107.80000
   75    54    58    58.35000  112.70000
   75    69    70    37.50000  110.70000
   75    69    71    37.50000  110.70000
   75    76    77    37.50000  110.70000
   75    76    78    37.50000  110.70000
   75    76    79    37.50000  110.70000
   75    80    81    55.00000  108.50000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   80    75    76    50.00000  109.50000
   67    41    45    70.00000  124.00000
   67    58    59    37.50000  110.70000
   67    58    64    58.35000  112.70000
   67    72    73    37.50000  110.70000
   67    72    74    37.50000  110.70000
   67    72    38    58.35000  112.70000
   72    67    68    37.50000  110.70000
   72    38    39    37.50000  110.70000
   72    38    40    37.50000  110.70000
   74    72    73    33.00000  107.80000
   38    33    37    70.00000  112.02700
   38    72    73    37.50000  110.70000
   38    72    74    37.50000  110.70000
   40    38    39    33.00000  107.80000
   60    54    58    58.35000  112.70000
   60    54    75    58.35000  112.70000
   62    60    61    33.00000  107.80000
   63    60    61    33.00000  107.80000
   63    60    62    33.00000  107.80000
   42    37    41    70.00000  124.00000
   42    47    48    37.50000  110.70000
   42    47    49    37.50000  110.70000
   42    47    52    63.00000  111.10000
   44    42    43    33.00000  107.80000
   47    42    43    37.50000  110.70000
   47    42    44    37.50000  110.70000
   47    52    53    80.00000  120.40000
   47    52    55    70.00000  116.00000
   49    47    48    33.00000  107.80000
   52    47    48    35.00000  109.50000
   52    47    49    35.00000  109.50000
   52    55    56    35.00000  109.50000
   52    55    57    35.00000  109.50000
   55    33    37    70.00000  112.02700
   55    33    38    58.35000  112.70000
   55    52    53    80.00000  120.40000
   57    55    56    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  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    37    41   0.42700  1.0 1.0
   29    33    37    41  -0.70350 -1.0 2.0
   29    33    37    41  -0.43150  1.0 3.0
   29    33    37    42   0.30250  1.0 1.0
   29    33    37    42  -0.14950 -1.0 2.0
   29    33    37    42   0.36900  1.0 3.0
   29    33    38    72   0.44750  1.0 1.0
   29    33    38    72  -0.17800 -1.0 2.0
   29    33    38    72   0.20200  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    55    52   0.56750  1.0 1.0
   29    33    55    52  -0.07550 -1.0 2.0
   29    33    55    52   0.20000  1.0 3.0
   29    33    55    56   0.15000  1.0 3.0
   29    33    55    57   0.15000  1.0 3.0
   33    37    41    45   7.00000 -1.0 2.0
   33    37    41    67   7.00000 -1.0 2.0
   33    37    42    43   0.34800  1.0 3.0
   33    37    42    44   0.34800  1.0 3.0
   33    37    42    47   0.46850  1.0 1.0
   33    37    42    47   0.08550 -1.0 2.0
   33    37    42    47   0.09800  1.0 3.0
   37    33    38    72   0.34400  1.0 1.0
   37    33    38    72   0.09450 -1.0 2.0
   37    33    38    72   0.11100  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    55    52  -0.98800  1.0 1.0
   37    33    55    52   0.48800 -1.0 2.0
   37    33    55    52   0.76800  1.0 3.0
   37    33    55    56   0.15000  1.0 3.0
   37    33    55    57   0.15000  1.0 3.0
   37    41    45    46  -0.18600  1.0 3.0
   37    41    45    50   0.28850  1.0 1.0
   37    41    45    50   2.61350 -1.0 2.0
   37    41    45    50   0.78400  1.0 3.0
   37    41    67    58   0.09850  1.0 1.0
   37    41    67    58   0.15250 -1.0 2.0
   37    41    67    58  -0.50650  1.0 3.0
   37    41    67    68   0.00000  1.0 1.0
   37    41   -67    72   0.09850  1.0 1.0
   37    41   -67    72   0.15250 -1.0 2.0
   37    41   -67    72  -0.50650  1.0 3.0
   37    42    47    48   0.15000  1.0 3.0
   37    42    47    49   0.15000  1.0 3.0
   37    42   -47    52  -0.98800  1.0 1.0
   37    42   -47    52   0.48800 -1.0 2.0
   37    42   -47    52   0.76800  1.0 3.0
   41    37    42    43   0.00000  1.0 1.0
   41    37    42    44   0.00000  1.0 1.0
   41    37    42    47   0.09850  1.0 1.0
   41    37    42    47   0.15250 -1.0 2.0
   41    37    42    47  -0.50650  1.0 3.0
   41    45    50    51   7.00000 -1.0 2.0
   41    45    50    54   7.00000 -1.0 2.0
   41    67    72    73   0.15000  1.0 3.0
   41    67    72    74   0.15000  1.0 3.0
   41    67    72    38   0.34400  1.0 1.0
   41    67    72    38   0.09450 -1.0 2.0
   41    67    72    38   0.11100  1.0 3.0
   45    41    67    58   0.98200  1.0 1.0
   45    41    67    58  -0.11900 -1.0 2.0
   45    41    67    58   0.24250  1.0 3.0
   45    41    67    68   0.00000  1.0 1.0
   45    41    67    72   0.98200  1.0 1.0
   45    41    67    72  -0.11900 -1.0 2.0
   45    41    67    72   0.24250  1.0 3.0
   45    50   -54    58   0.09850  1.0 1.0
   45    50   -54    58   0.15250 -1.0 2.0
   45    50   -54    58  -0.50650  1.0 3.0
   45    50    54    75   0.09850  1.0 1.0
   45    50    54    75   0.15250 -1.0 2.0
   45    50    54    75  -0.50650  1.0 3.0
   45    50    54    60   0.09850  1.0 1.0
   45    50    54    60   0.15250 -1.0 2.0
   45    50    54    60  -0.50650  1.0 3.0
   46    45    50    51   7.00000 -1.0 2.0
   46    45    50    54   7.00000 -1.0 2.0
   50    54    58    59   0.15000  1.0 3.0
   50    54    58    64   0.34400  1.0 1.0
   50    54    58    64   0.09450 -1.0 2.0
   50    54    58    64   0.11100  1.0 3.0
   50    54    58    67   0.34400  1.0 1.0
   50    54    58    67   0.09450 -1.0 2.0
   50    54    58    67   0.11100  1.0 3.0
   50    54    75    69   0.34400  1.0 1.0
   50    54    75    69   0.09450 -1.0 2.0
   50    54    75    69   0.11100  1.0 3.0
   50    54    75    76   0.34400  1.0 1.0
   50    54    75    76   0.09450 -1.0 2.0
   50    54    75    76   0.11100  1.0 3.0
   50    54    75    80   1.05650  1.0 1.0
   50    54    75    80   0.15600 -1.0 2.0
   50    54    75    80   0.53150  1.0 3.0
   50    54    60    61   0.15000  1.0 3.0
   50    54    60    62   0.15000  1.0 3.0
   50    54    60    63   0.15000  1.0 3.0
   51    50    54    58   0.00000  1.0 1.0
   51    50    54    75   0.00000  1.0 1.0
   51    50    54    60   0.00000  1.0 1.0
   54    58    64    65   0.15000  1.0 3.0
   54    58    64    66   0.15000  1.0 3.0
   54    58   -64    69   0.56750  1.0 1.0
   54    58   -64    69  -0.07550 -1.0 2.0
   54    58   -64    69   0.20000  1.0 3.0
   54    58   -67    41   0.34400  1.0 1.0
   54    58   -67    41   0.09450 -1.0 2.0
   54    58   -67    41   0.11100  1.0 3.0
   54    58    67    68   0.15000  1.0 3.0
   54    58    67    72   0.56750  1.0 1.0
   54    58    67    72  -0.07550 -1.0 2.0
   54    58    67    72   0.20000  1.0 3.0
   54    75    76    77   0.15000  1.0 3.0
   54    75    76    78   0.15000  1.0 3.0
   54    75    76    79   0.15000  1.0 3.0
   54    75    80    81  -0.11600  1.0 1.0
   54    75    80    81  -0.09450 -1.0 2.0
   54    75    80    81   0.21250  1.0 3.0
   58    54   -75    69   0.56750  1.0 1.0
   58    54   -75    69  -0.07550 -1.0 2.0
   58    54   -75    69   0.20000  1.0 3.0
   58    54    75    76   0.56750  1.0 1.0
   58    54    75    76  -0.07550 -1.0 2.0
   58    54    75    76   0.20000  1.0 3.0
   58    54    75    80   0.86500  1.0 1.0
   58    54    75    80  -0.17500 -1.0 2.0
   58    54    75    80   0.20800  1.0 3.0
   58    54    60    61   0.15000  1.0 3.0
   58    54    60    62   0.15000  1.0 3.0
   58    54    60    63   0.15000  1.0 3.0
   58    64    69    70   0.15000  1.0 3.0
   58    64    69    71   0.15000  1.0 3.0
   58    64   -69    75   0.56750  1.0 1.0
   58    64   -69    75  -0.07550 -1.0 2.0
   58    64   -69    75   0.20000  1.0 3.0
   58    67    72    73   0.15000  1.0 3.0
   58    67    72    74   0.15000  1.0 3.0
   58    67    72    38   0.56750  1.0 1.0
   58    67    72    38  -0.07550 -1.0 2.0
   58    67    72    38   0.20000  1.0 3.0
   59    58    64    65   0.15000  1.0 3.0
   59    58    64    66   0.15000  1.0 3.0
   59    58    64    69   0.15000  1.0 3.0
   59    58    67    41   0.15000  1.0 3.0
   59    58    67    68   0.15000  1.0 3.0
   59    58    67    72   0.15000  1.0 3.0
   64    58    67    41   0.34400  1.0 1.0
   64    58    67    41   0.09450 -1.0 2.0
   64    58    67    41   0.11100  1.0 3.0
   64    58    67    68   0.15000  1.0 3.0
   64    58    67    72   0.56750  1.0 1.0
   64    58    67    72  -0.07550 -1.0 2.0
   64    58    67    72   0.20000  1.0 3.0
   64    69   -75    54   0.56750  1.0 1.0
   64    69   -75    54  -0.07550 -1.0 2.0
   64    69   -75    54   0.20000  1.0 3.0
   64    69    75    76   0.56750  1.0 1.0
   64    69    75    76  -0.07550 -1.0 2.0
   64    69    75    76   0.20000  1.0 3.0
   64    69    75    80   0.86500  1.0 1.0
   64    69    75    80  -0.17500 -1.0 2.0
   64    69    75    80   0.20800  1.0 3.0
   65    64    69    70   0.15000  1.0 3.0
   65    64    69    71   0.15000  1.0 3.0
   65    64    69    75   0.15000  1.0 3.0
   66    64    69    70   0.15000  1.0 3.0
   66    64    69    71   0.15000  1.0 3.0
   66    64    69    75   0.15000  1.0 3.0
   69    75    76    77   0.15000  1.0 3.0
   69    75    76    78   0.15000  1.0 3.0
   69    75    76    79   0.15000  1.0 3.0
   69    75    80    81  -0.11600  1.0 1.0
   69    75    80    81  -0.09450 -1.0 2.0
   69    75    80    81   0.21250  1.0 3.0
   70    69    75    54   0.15000  1.0 3.0
   70    69    75    76   0.15000  1.0 3.0
   70    69    75    80   0.23400  1.0 3.0
   71    69    75    54   0.15000  1.0 3.0
   71    69    75    76   0.15000  1.0 3.0
   71    69    75    80   0.23400  1.0 3.0
   75    54    58    59   0.15000  1.0 3.0
   75    54   -58    64   0.56750  1.0 1.0
   75    54   -58    64  -0.07550 -1.0 2.0
   75    54   -58    64   0.20000  1.0 3.0
   75    54    58    67   0.56750  1.0 1.0
   75    54    58    67  -0.07550 -1.0 2.0
   75    54    58    67   0.20000  1.0 3.0
   75    54    60    61   0.15000  1.0 3.0
   75    54    60    62   0.15000  1.0 3.0
   75    54    60    63   0.15000  1.0 3.0
   76    75    80    81  -0.11600  1.0 1.0
   76    75    80    81  -0.09450 -1.0 2.0
   76    75    80    81   0.21250  1.0 3.0
   80    75    76    77   0.23400  1.0 3.0
   80    75    76    78   0.23400  1.0 3.0
   80    75    76    79   0.23400  1.0 3.0
   67    41    45    46   0.00000  1.0 1.0
   67    41   -45    50  -0.18600  1.0 3.0
   67    58    64    65   0.15000  1.0 3.0
   67    58    64    66   0.15000  1.0 3.0
   67    58    64    69   0.56750  1.0 1.0
   67    58    64    69  -0.07550 -1.0 2.0
   67    58    64    69   0.20000  1.0 3.0
   67    72   -38    33   0.56750  1.0 1.0
   67    72   -38    33  -0.07550 -1.0 2.0
   67    72   -38    33   0.20000  1.0 3.0
   67    72    38    39   0.15000  1.0 3.0
   67    72    38    40   0.15000  1.0 3.0
   68    67    72    73   0.15000  1.0 3.0
   68    67    72    74   0.15000  1.0 3.0
   68    67    72    38   0.15000  1.0 3.0
   73    72    38    33   0.15000  1.0 3.0
   73    72    38    39   0.15000  1.0 3.0
   73    72    38    40   0.15000  1.0 3.0
   74    72    38    33   0.15000  1.0 3.0
   74    72    38    39   0.15000  1.0 3.0
   74    72    38    40   0.15000  1.0 3.0
   38    33   -37    41   0.09850  1.0 1.0
   38    33   -37    41   0.15250 -1.0 2.0
   38    33   -37    41  -0.50650  1.0 3.0
   38    33    37    42   0.46850  1.0 1.0
   38    33    37    42   0.08550 -1.0 2.0
   38    33    37    42   0.09800  1.0 3.0
   38    33    55    52  -0.95700  1.0 1.0
   38    33    55    52  -0.18200 -1.0 2.0
   38    33    55    52   0.29450  1.0 3.0
   38    33    55    56   0.15000  1.0 3.0
   38    33    55    57   0.15000  1.0 3.0
   60    54    58    59   0.15000  1.0 3.0
   60    54    58    64   0.56750  1.0 1.0
   60    54    58    64  -0.07550 -1.0 2.0
   60    54    58    64   0.20000  1.0 3.0
   60    54    58    67   0.56750  1.0 1.0
   60    54    58    67  -0.07550 -1.0 2.0
   60    54    58    67   0.20000  1.0 3.0
   60    54    75    69   0.56750  1.0 1.0
   60    54    75    69  -0.07550 -1.0 2.0
   60    54    75    69   0.20000  1.0 3.0
   60    54    75    76   0.56750  1.0 1.0
   60    54    75    76  -0.07550 -1.0 2.0
   60    54    75    76   0.20000  1.0 3.0
   60    54    75    80   0.86500  1.0 1.0
   60    54    75    80  -0.17500 -1.0 2.0
   60    54    75    80   0.20800  1.0 3.0
   42    37    41    45   7.00000 -1.0 2.0
   42    37    41    67   7.00000 -1.0 2.0
   42    47    52    53   0.30150 -1.0 2.0
   42    47    52    55   0.60050  1.0 1.0
   42    47    52    55   0.05600 -1.0 2.0
   42    47    52    55   0.26150  1.0 3.0
   43    42    47    48   0.15000  1.0 3.0
   43    42    47    49   0.15000  1.0 3.0
   43    42    47    52  -0.11250  1.0 3.0
   44    42    47    48   0.15000  1.0 3.0
   44    42    47    49   0.15000  1.0 3.0
   44    42    47    52  -0.11250  1.0 3.0
   47    52   -55    33   0.60050  1.0 1.0
   47    52   -55    33   0.05600 -1.0 2.0
   47    52   -55    33   0.26150  1.0 3.0
   47    52    55    56   0.00000  1.0 1.0
   47    52    55    57   0.00000  1.0 1.0
   48    47    52    53   0.00000  1.0 1.0
   48    47    52    55   0.00000  1.0 1.0
   49    47    52    53   0.00000  1.0 1.0
   49    47    52    55   0.00000  1.0 1.0
   53    52    55    33   0.30150 -1.0 2.0
   53    52    55    56   0.00000  1.0 1.0
   53    52    55    57   0.00000  1.0 1.0
   55    33    37    41   0.09850  1.0 1.0
   55    33    37    41   0.15250 -1.0 2.0
   55    33    37    41  -0.50650  1.0 3.0
   55    33   -37    42   0.46850  1.0 1.0
   55    33   -37    42   0.08550 -1.0 2.0
   55    33   -37    42   0.09800  1.0 3.0
   55    33    38    72   0.56750  1.0 1.0
   55    33    38    72  -0.07550 -1.0 2.0
   55    33    38    72   0.20000  1.0 3.0
   55    33    38    39   0.15000  1.0 3.0
   55    33    38    40   0.15000  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    42    37    41   1.10000 -1.0 2.0
   45    67    41    37   1.10000 -1.0 2.0
   41    46    45    50   1.10000 -1.0 2.0
   54    51    50    45   1.10000 -1.0 2.0
   47    55    52    53  10.50000 -1.0 2.0
END
