* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    163    262     477
    1     0 S   NP   _N1_     1    29.09511    97.03127   -19.90596
    2     1 S   H    _HN1     2     1.02961    82.17380    33.67174
    3     1 S   H    _H1_     3     1.02837    47.70755   155.30587
    4     1 S   H    _H2_     4     1.02777    78.35305   -76.97395
    5     1 S   CT   _CA1     5     1.50121   158.36535   161.06071
    6     5 S   HC   _HA1     6     1.09569   105.25434    54.58692
    7     5 S   CO3  _C1_     7     1.53816   112.39402   -65.70268
    8     7 S   O2Z  _O11     8     1.26362   114.99389   -42.60663
    9     7 S   O2Z  _O12     9     1.26237   114.94378   136.61685
   10     5 S   CT   _CB1    10     1.53096   107.43755   172.60188
   11    10 S   HC   HB11    11     1.09820   109.43532   -49.81479
   12    10 S   HC   HB12    12     1.09828   110.36020    66.77849
   13    10 S   CT   _CG1    13     1.53002   112.66634  -170.92115
   14    13 S   HC   HG11    14     1.09567   110.36724   -61.56734
   15    13 S   HC   HG12    15     1.09635   110.09986    57.61911
   16    13 S   C    _CD1    16     1.51800   112.24619   177.91512
   17    16 S   O    _OE1    17     1.22724   123.23205    -7.75783
   18    16 S   N    _N2_    18     1.38613   111.66016   172.56531
   19    18 S   H    _HN2    19     1.01593   119.00697     1.31224
   20    18 S   CT1  _CA2    20     1.46266   123.40253  -177.92321
   21    20 S   HC   _HA2    21     1.09728   109.37346   -14.63264
   22    20 S   C    _C2_    22     1.53376   108.34803  -130.44112
   23    22 S   O    _O2_    23     1.23008   122.23916  -145.93651
   24    20 S   CT   _CB2    32     1.53441   111.24033   107.47686
   25    24 S   HC   HB21    33     1.09550   109.48974    55.52268
   26    24 S   HC   HB22    34     1.09495   110.70907   174.09253
   27    22 S   N    _N3_    24     1.38506   113.35707    41.42459
   28    27 S   H    _HN3    25     1.01530   118.92407    -0.48819
   29    24 S   S    _SG2    35     1.82867   111.58469   -66.42123
   30    27 S   CT   _CA3    26     1.45444   123.39956   175.13083
   31    30 S   HC   HA31    27     1.09527   109.19010    25.35788
   32    30 S   HC   HA32    28     1.09494   107.13742   142.35832
   33    29 S   CT   _C14    36     1.84464   100.06089   145.45910
   34    33 S   HC   _H7_    37     1.09594   104.97429   -45.94569
   35    30 S   CO3  _C3_    29     1.52927   113.13217   -98.08320
   36    35 S   O2Z  _O31    30     1.26400   115.40874   -44.31949
   37    35 S   O2Z  _O32    31     1.26355   114.97355   136.60599
   38    33 S   CT   _C13    38     1.55105   111.39254    72.00604
   39    38 S   HC   _H6_    39     1.09883   110.34717   -38.04016
   40    33 S   CT   _C6_    55     1.55242   112.48818  -161.24245
   41    40 S   HC   _H3_    56     1.09994   106.87268   170.97620
   42    38 S   CT   _C9_    40     1.54169   116.00318    84.52635
   43    42 S   HC   _H5_    41     1.10134   108.35564   156.52641
   44    40 S   CT   _C5_    57     1.54618   115.38810    53.46853
   45    44 S   HC   _H12    58     1.09777   108.48283   176.87281
   46    44 S   HC   _H13    59     1.09581   111.16304   -67.09269
   47    38 S   C    _C15    64     1.53739   107.64025  -152.21935
   48    47 S   O    _O34    65     1.22866   122.91233   -99.75543
   49    42 S   CT   _C10    42     1.53435   114.81239   -85.68000
   50    49 S   HC   _H16    43     1.09316   112.00068    50.99826
   51    49 S   HC   _H17    44     1.09459   112.12483   -70.30499
   52    44 S   CT   _C4_    60     1.52253   113.80598    56.97999
   53    52 S   HC   _H9_    61     1.09337   111.78045   -67.55511
   54    52 S   HC   _H10    62     1.09460   109.97149   173.18514
   55    52 S   HC   _H11    63     1.09450   111.02443    53.74083
   56    47 S   N    _N4_    66     1.38746   112.44305    78.32869
   57    56 S   H    _H20    67     1.01562   120.09114     4.08015
   58    49 S   CT   _C11    45     1.52446   104.17475   168.89128
   59    58 S   HC   _H18    46     1.09199   111.85581  -151.93533
   60    58 S   HC   _H19    47     1.09360   111.52351    83.19088
   61    56 S   C3T  _C16    68     1.44635   123.07830  -178.76552
   62    58 S   CO4  _C12    48     1.50673   101.79334   -32.94952
   63    62 S   O    _O33    49     1.22481   123.65821  -166.65148
   64    61 S   C3T  _C17    69     1.52217   119.62609    62.75290
   65    64 S   HC   _H21    70     1.08437   118.25082    -1.91234
   66    64 S   HC   _H22    71     1.08418   118.72520  -145.73021
   67    61 S   CO3  _C21    81     1.48432   114.16150   -84.75675
   68    67 S   O2Z  _O36    82     1.27388   117.35365   -69.52593
   69    67 S   O2Z  _O35    83     1.27339   118.29626   109.54849
   70    42 S   CT   _C8_    50     1.53550   115.69521    35.61343
   71    70 S   HC   _H4_    51     1.09551   109.93830    85.97407
   72    61 S   C3T  _C18    72     1.53149   117.26839   130.54376
   73    72 S   HC   _H8_    73     1.08603   117.69773    -4.04782
   74    70 S   CT   _C7_    52     1.52328   114.67373   -39.72567
   75    74 S   HC   _H14    53     1.09807   108.44061   172.25681
   76    74 S   HC   _H15    54     1.09744   110.87189   -72.54107
   77    72 S   CT   _C19    74     1.49945   123.67303   143.22982
   78    77 S   HC   _H23    75     1.09561   111.65833    28.98716
   79    77 S   HC   _H24    76     1.09642   108.56194   146.21452
   80    77 S   CT   _C20    77     1.52049   111.56371   -93.94372
   81    80 S   HC   _H25    78     1.09513   110.93499   -59.78749
   82    80 S   HC   _H26    79     1.09434   110.36578  -179.62885
   83    80 S   HC   _H27    80     1.09406   111.34388    60.09357
  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  10   5   4   3
  19   8   2   1   1  19   8  16   8  17   9  10   6   5   9   3
  10   6   5   4   2   1   1  11   4   7   4   3  12   6   3  11
   5   4   5   2   1   4   3   8   4   2   1   1   6   5   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    74    40    41    44    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    49    70    74    75    76    40    41    44    45    46    52    47    48    56  
   38    39    42    74    40    41    44    47  
   36    37  
   37  
    0  
   39    42    43    49    50    51    58    62    70    71    74    40    41    44    47    48    56    57    61  
   42    43    49    70    40    47    48    56  
   41    44    45    46    52    53    54    55    47    42    62    70    71    74    75    76  
   44    45    46    52    70    74    75    76  
   43    49    50    51    58    59    60    62    63    70    71    74    75    76    47    48    56  
   49    50    51    58    62    70    71    74    47  
   45    46    52    53    54    55    70    74    75    76  
   46    52    53    54    55    74  
   52    53    54    55    74  
   48    56    57    61    64    72    67    49    70  
   56    57    61  
   50    51    58    59    60    62    63    70    71    74  
   51    58    59    60    62    70  
   58    59    60    62    70  
   53    54    55    74  
   54    55  
   55  
    0  
   57    61    64    65    66    72    73    77    67    68    69  
   61    64    72    67  
   59    60    62    63    70    71    74  
   60    62    63    70  
   62    63    70  
   64    65    66    72    73    77    78    79    80    67    68    69  
   63    70    71    74    75    76  
   70    71    74  
   65    66    72    73    77    78    79    80    67    68    69  
   66    72    73    77    67  
   72    73    77    67  
   68    69    72    73    77  
   69    72  
   72  
   71    74    75    76  
   74    75    76  
   73    77    78    79    80    81    82    83  
   77    78    79    80  
   75    76  
   76  
    0  
   78    79    80    81    82    83  
   79    80    81    82    83  
   80    81    82    83  
   81    82    83  
   82    83  
   83  
    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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.2500   0.1700  -0.422500   1.8100   1.6000   0.054801302  -1.445846770
   57   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.122500   1.9750   1.7500   0.005000000  -0.741685710
   62   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   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   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   68   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   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   268.000  1.529
   33    40   268.000  1.529
   38    39   340.000  1.090
   38    42   268.000  1.529
   38    47   317.000  1.522
   42    43   340.000  1.090
   42    49   268.000  1.529
   42    70   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    58   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    62   317.000  1.522
   62    63   570.000  1.229
   62    70   317.000  1.522
   70    71   340.000  1.090
   70    74   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    40   268.000  1.529
   40    41   340.000  1.090
   40    44   268.000  1.529
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    52   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   340.000  1.090
   47    48   570.000  1.229
   47    56   490.000  1.335
   56    57   434.000  1.010
   56    61   330.000  1.419
   61    64   260.000  1.509
   61    72   260.000  1.509
   61    67   317.000  1.522
   64    65   340.000  1.088
   64    66   340.000  1.088
   64    72   260.000  1.509
   72    73   340.000  1.088
   72    77   275.000  1.510
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   67    68   656.000  1.250
   67    69   656.000  1.250
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  111.63000
   29    33    40    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    42    58.35000  112.70000
   33    38    47    63.00000  111.10000
   33    40    74    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    44    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    42    43    37.50000  110.70000
   38    42    49    58.35000  112.70000
   38    42    70    58.35000  112.70000
   38    47    48    80.00000  120.40000
   38    47    56    70.00000  116.60000
   42    38    39    37.50000  110.70000
   42    49    50    37.50000  110.70000
   42    49    51    37.50000  110.70000
   42    49    58    58.35000  112.70000
   42    70    62    63.00000  111.10000
   42    70    71    37.50000  110.70000
   42    70    74    58.35000  112.70000
   49    42    43    37.50000  110.70000
   49    58    59    37.50000  110.70000
   49    58    60    37.50000  110.70000
   49    58    62    63.00000  111.10000
   51    49    50    33.00000  107.80000
   58    49    50    37.50000  110.70000
   58    49    51    37.50000  110.70000
   58    62    63    80.00000  120.40000
   58    62    70    70.00000  116.00000
   60    58    59    33.00000  107.80000
   62    58    59    35.00000  109.50000
   62    58    60    35.00000  109.50000
   62    70    71    35.00000  109.50000
   62    70    74    63.00000  111.10000
   70    42    43    37.50000  110.70000
   70    42    49    58.35000  112.70000
   70    62    63    80.00000  120.40000
   70    74    75    37.50000  110.70000
   70    74    76    37.50000  110.70000
   70    74    40    58.35000  112.70000
   74    70    71    37.50000  110.70000
   74    40    41    37.50000  110.70000
   74    40    44    58.35000  112.70000
   76    74    75    33.00000  107.80000
   40    33    34    37.50000  110.70000
   40    33    38    58.35000  112.70000
   40    74    75    37.50000  110.70000
   40    74    76    37.50000  110.70000
   40    44    45    37.50000  110.70000
   40    44    46    37.50000  110.70000
   40    44    52    58.35000  112.70000
   44    40    41    37.50000  110.70000
   44    52    53    37.50000  110.70000
   44    52    54    37.50000  110.70000
   44    52    55    37.50000  110.70000
   46    44    45    33.00000  107.80000
   52    44    45    37.50000  110.70000
   52    44    46    37.50000  110.70000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    33.00000  107.80000
   47    38    39    35.00000  109.50000
   47    38    42    63.00000  111.10000
   47    56    57    35.00000  119.80000
   47    56    61    70.00000  123.36000
   56    47    48    80.00000  122.90000
   56    61    64    70.00000  118.23000
   56    61    72    70.00000  118.23000
   56    61    67    63.00000  110.10000
   61    56    57    38.00000  118.40000
   61    64    65    37.50000  117.20000
   61    64    66    37.50000  117.20000
   61    64    72    10.00000   60.00500
   61    72    64    10.00000   60.00500
   61    72    73    37.50000  117.20000
   61    72    77    60.00000  120.94000
   61    67    68    70.00000  117.00000
   61    67    69    70.00000  117.00000
   64    72    73    37.50000  117.20000
   64    72    77    60.00000  120.94000
   66    64    65    35.00000  114.30000
   72    61    64    10.00000   60.00500
   72    64    65    37.50000  117.20000
   72    64    66    37.50000  117.20000
   72    77    78    45.00000  109.38400
   72    77    79    45.00000  109.38400
   72    77    80    70.00000  112.37300
   77    72    73    40.00000  115.04500
   77    80    81    37.50000  110.70000
   77    80    82    37.50000  110.70000
   77    80    83    37.50000  110.70000
   79    77    78    33.00000  107.80000
   80    77    78    37.50000  110.70000
   80    77    79    37.50000  110.70000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   67    61    64    65.00000  116.19300
   67    61    72    65.00000  116.19300
   69    67    68    80.00000  126.00000
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   0.01700  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    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.15000  1.0 3.0
   29    33    38    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    38    47   0.56750  1.0 1.0
   29    33    38    47  -0.07550 -1.0 2.0
   29    33    38    47   0.20000  1.0 3.0
   29    33    40    74   0.44750  1.0 1.0
   29    33    40    74  -0.17800 -1.0 2.0
   29    33    40    74   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.44750  1.0 1.0
   29    33    40    44  -0.17800 -1.0 2.0
   29    33    40    44   0.20200  1.0 3.0
   33    38    42    43   0.15000  1.0 3.0
   33    38    42    49   0.56750  1.0 1.0
   33    38    42    49  -0.07550 -1.0 2.0
   33    38    42    49   0.20000  1.0 3.0
   33    38    42    70   0.56750  1.0 1.0
   33    38    42    70  -0.07550 -1.0 2.0
   33    38    42    70   0.20000  1.0 3.0
   33    38    47    48   0.30150 -1.0 2.0
   33    38    47    56   1.39750  1.0 1.0
   33    38    47    56  -0.07950 -1.0 2.0
   33    38    47    56  -0.18750  1.0 3.0
   33    40    44    45   0.15000  1.0 3.0
   33    40    44    46   0.15000  1.0 3.0
   33    40    44    52   0.56750  1.0 1.0
   33    40    44    52  -0.07550 -1.0 2.0
   33    40    44    52   0.20000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    38    47  -0.11250  1.0 3.0
   34    33    40    74   0.15000  1.0 3.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    44   0.15000  1.0 3.0
   38    33    40    74   0.56750  1.0 1.0
   38    33    40    74  -0.07550 -1.0 2.0
   38    33    40    74   0.20000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    44   0.56750  1.0 1.0
   38    33    40    44  -0.07550 -1.0 2.0
   38    33    40    44   0.20000  1.0 3.0
   38    42    49    50   0.15000  1.0 3.0
   38    42    49    51   0.15000  1.0 3.0
   38    42    49    58   0.56750  1.0 1.0
   38    42    49    58  -0.07550 -1.0 2.0
   38    42    49    58   0.20000  1.0 3.0
   38    42    70    62  -0.95700  1.0 1.0
   38    42    70    62  -0.18200 -1.0 2.0
   38    42    70    62   0.29450  1.0 3.0
   38    42    70    71   0.15000  1.0 3.0
   38    42   -70    74   0.56750  1.0 1.0
   38    42   -70    74  -0.07550 -1.0 2.0
   38    42   -70    74   0.20000  1.0 3.0
   38    47    56    57   2.45000 -1.0 2.0
   38    47    56    61   1.49850  1.0 1.0
   38    47    56    61   1.53950 -1.0 2.0
   39    38    42    43   0.15000  1.0 3.0
   39    38    42    49   0.15000  1.0 3.0
   39    38    42    70   0.15000  1.0 3.0
   39    38    47    48   0.00000  1.0 1.0
   39    38    47    56   0.00000  1.0 1.0
   42    38    47    48   0.30150 -1.0 2.0
   42    38    47    56   1.39750  1.0 1.0
   42    38    47    56  -0.07950 -1.0 2.0
   42    38    47    56  -0.18750  1.0 3.0
   42    49    58    59   0.15000  1.0 3.0
   42    49    58    60   0.15000  1.0 3.0
   42    49   -58    62  -0.95700  1.0 1.0
   42    49   -58    62  -0.18200 -1.0 2.0
   42    49   -58    62   0.29450  1.0 3.0
   42    70    74    75   0.15000  1.0 3.0
   42    70    74    76   0.15000  1.0 3.0
   42    70    74    40   0.56750  1.0 1.0
   42    70    74    40  -0.07550 -1.0 2.0
   42    70    74    40   0.20000  1.0 3.0
   43    42    49    50   0.15000  1.0 3.0
   43    42    49    51   0.15000  1.0 3.0
   43    42    49    58   0.15000  1.0 3.0
   43    42    70    62  -0.11250  1.0 3.0
   43    42    70    71   0.15000  1.0 3.0
   43    42    70    74   0.15000  1.0 3.0
   49    42   -70    62  -0.95700  1.0 1.0
   49    42   -70    62  -0.18200 -1.0 2.0
   49    42   -70    62   0.29450  1.0 3.0
   49    42    70    71   0.15000  1.0 3.0
   49    42    70    74   0.56750  1.0 1.0
   49    42    70    74  -0.07550 -1.0 2.0
   49    42    70    74   0.20000  1.0 3.0
   49    58    62    63   0.30150 -1.0 2.0
   49    58   -62    70   0.60050  1.0 1.0
   49    58   -62    70   0.05600 -1.0 2.0
   49    58   -62    70   0.26150  1.0 3.0
   50    49    58    59   0.15000  1.0 3.0
   50    49    58    60   0.15000  1.0 3.0
   50    49    58    62  -0.11250  1.0 3.0
   51    49    58    59   0.15000  1.0 3.0
   51    49    58    60   0.15000  1.0 3.0
   51    49    58    62  -0.11250  1.0 3.0
   58    62   -70    42   0.60050  1.0 1.0
   58    62   -70    42   0.05600 -1.0 2.0
   58    62   -70    42   0.26150  1.0 3.0
   58    62    70    71   0.00000  1.0 1.0
   58    62    70    74   0.60050  1.0 1.0
   58    62    70    74   0.05600 -1.0 2.0
   58    62    70    74   0.26150  1.0 3.0
   59    58    62    63   0.00000  1.0 1.0
   59    58    62    70   0.00000  1.0 1.0
   60    58    62    63   0.00000  1.0 1.0
   60    58    62    70   0.00000  1.0 1.0
   62    70    74    75  -0.11250  1.0 3.0
   62    70    74    76  -0.11250  1.0 3.0
   62    70    74    40  -0.95700  1.0 1.0
   62    70    74    40  -0.18200 -1.0 2.0
   62    70    74    40   0.29450  1.0 3.0
   63    62    70    42   0.30150 -1.0 2.0
   63    62    70    71   0.00000  1.0 1.0
   63    62    70    74   0.30150 -1.0 2.0
   70    42    49    50   0.15000  1.0 3.0
   70    42    49    51   0.15000  1.0 3.0
   70    42   -49    58   0.56750  1.0 1.0
   70    42   -49    58  -0.07550 -1.0 2.0
   70    42   -49    58   0.20000  1.0 3.0
   70    74   -40    33   0.56750  1.0 1.0
   70    74   -40    33  -0.07550 -1.0 2.0
   70    74   -40    33   0.20000  1.0 3.0
   70    74    40    41   0.15000  1.0 3.0
   70    74    40    44   0.56750  1.0 1.0
   70    74    40    44  -0.07550 -1.0 2.0
   70    74    40    44   0.20000  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    76   0.15000  1.0 3.0
   71    70    74    40   0.15000  1.0 3.0
   74    40    44    45   0.15000  1.0 3.0
   74    40    44    46   0.15000  1.0 3.0
   74    40    44    52   0.56750  1.0 1.0
   74    40    44    52  -0.07550 -1.0 2.0
   74    40    44    52   0.20000  1.0 3.0
   75    74    40    33   0.15000  1.0 3.0
   75    74    40    41   0.15000  1.0 3.0
   75    74    40    44   0.15000  1.0 3.0
   76    74    40    33   0.15000  1.0 3.0
   76    74    40    41   0.15000  1.0 3.0
   76    74    40    44   0.15000  1.0 3.0
   40    33    38    39   0.15000  1.0 3.0
   40    33   -38    42   0.56750  1.0 1.0
   40    33   -38    42  -0.07550 -1.0 2.0
   40    33   -38    42   0.20000  1.0 3.0
   40    33    38    47  -0.95700  1.0 1.0
   40    33    38    47  -0.18200 -1.0 2.0
   40    33    38    47   0.29450  1.0 3.0
   40    44    52    53   0.15000  1.0 3.0
   40    44    52    54   0.15000  1.0 3.0
   40    44    52    55   0.15000  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    46   0.15000  1.0 3.0
   41    40    44    52   0.15000  1.0 3.0
   45    44    52    53   0.15000  1.0 3.0
   45    44    52    54   0.15000  1.0 3.0
   45    44    52    55   0.15000  1.0 3.0
   46    44    52    53   0.15000  1.0 3.0
   46    44    52    54   0.15000  1.0 3.0
   46    44    52    55   0.15000  1.0 3.0
   47    38    42    43  -0.11250  1.0 3.0
   47    38    42    49  -0.95700  1.0 1.0
   47    38    42    49  -0.18200 -1.0 2.0
   47    38    42    49   0.29450  1.0 3.0
   47    38    42    70  -0.95700  1.0 1.0
   47    38    42    70  -0.18200 -1.0 2.0
   47    38    42    70   0.29450  1.0 3.0
   47    56    61    64   1.23350  1.0 1.0
   47    56    61    64   1.27900 -1.0 2.0
   47    56    61    72   1.23350  1.0 1.0
   47    56    61    72   1.27900 -1.0 2.0
   47    56    61    67  -0.29800  1.0 1.0
   47    56    61    67   0.13950 -1.0 2.0
   47    56    61    67  -2.45650  1.0 3.0
   48    47    56    57   2.45000 -1.0 2.0
   48    47    56    61   0.74200  1.0 1.0
   48    47    56    61   3.75300 -1.0 2.0
   56    61    64    65   0.15000  1.0 3.0
   56    61    64    66   0.15000  1.0 3.0
   56    61   -64    72   0.43900  1.0 1.0
   56    61   -64    72   0.49100 -1.0 2.0
   56    61   -64    72   0.28400  1.0 3.0
   56    61   -72    64   0.43900  1.0 1.0
   56    61   -72    64   0.49100 -1.0 2.0
   56    61   -72    64   0.28400  1.0 3.0
   56    61    72    73   0.15000  1.0 3.0
   56    61    72    77   0.43900  1.0 1.0
   56    61    72    77   0.49100 -1.0 2.0
   56    61    72    77   0.28400  1.0 3.0
   56    61    67    68   0.00000  1.0 1.0
   56    61    67    69   0.00000  1.0 1.0
   57    56    61    64   0.00000  1.0 1.0
   57    56    61    72   0.00000  1.0 1.0
   57    56    61    67   0.00000  1.0 1.0
   61    64   -72    73   0.15000  1.0 3.0
   61    64   -72    77   0.07850  1.0 1.0
   61    64   -72    77  -0.03950 -1.0 2.0
   61    64   -72    77   0.67350  1.0 3.0
   61    72    77    78   0.15000  1.0 3.0
   61    72    77    79   0.15000  1.0 3.0
   61    72    77    80   0.07850  1.0 1.0
   61    72    77    80  -0.03950 -1.0 2.0
   61    72    77    80   0.67350  1.0 3.0
   64    61   -72    73   0.15000  1.0 3.0
   64    61   -72    77   0.07850  1.0 1.0
   64    61   -72    77  -0.03950 -1.0 2.0
   64    61   -72    77   0.67350  1.0 3.0
   64    61    67    68   0.41150 -1.0 2.0
   64    61    67    69   0.41150 -1.0 2.0
   64    72    77    78   0.15000  1.0 3.0
   64    72    77    79   0.15000  1.0 3.0
   64    72    77    80   0.07850  1.0 1.0
   64    72    77    80  -0.03950 -1.0 2.0
   64    72    77    80   0.67350  1.0 3.0
   65    64   -72    61   0.15000  1.0 3.0
   65    64    72    73   0.15000  1.0 3.0
   65    64    72    77   0.15000  1.0 3.0
   66    64   -72    61   0.15000  1.0 3.0
   66    64    72    73   0.15000  1.0 3.0
   66    64    72    77   0.15000  1.0 3.0
   72    61   -64    65   0.15000  1.0 3.0
   72    61   -64    66   0.15000  1.0 3.0
   72    61    67    68   0.41150 -1.0 2.0
   72    61    67    69   0.41150 -1.0 2.0
   72    77    80    81   0.15000  1.0 3.0
   72    77    80    82   0.15000  1.0 3.0
   72    77    80    83   0.15000  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.15000  1.0 3.0
   78    77    80    81   0.15000  1.0 3.0
   78    77    80    82   0.15000  1.0 3.0
   78    77    80    83   0.15000  1.0 3.0
   79    77    80    81   0.15000  1.0 3.0
   79    77    80    82   0.15000  1.0 3.0
   79    77    80    83   0.15000  1.0 3.0
   67    61    64    65   0.15000  1.0 3.0
   67    61    64    66   0.15000  1.0 3.0
   67    61   -64    72  -1.63150  1.0 1.0
   67    61   -64    72  -0.43550 -1.0 2.0
   67    61   -64    72   0.24500  1.0 3.0
   67    61   -72    64  -1.63150  1.0 1.0
   67    61   -72    64  -0.43550 -1.0 2.0
   67    61   -72    64   0.24500  1.0 3.0
   67    61    72    73   0.15000  1.0 3.0
   67    61    72    77  -1.63150  1.0 1.0
   67    61    72    77  -0.43550 -1.0 2.0
   67    61    72    77   0.24500  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
   58    70    62    63  10.50000 -1.0 2.0
   38    56    47    48  10.50000 -1.0 2.0
   57    47    56    61   1.00000 -1.0 2.0
   68    61    67    69  10.50000 -1.0 2.0
END
