* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    154    235     450
    1     0 S   NP   _N1_     1    29.17174    97.88632   -19.46842
    2     1 S   H    _HN1     2     1.02822    49.06847   161.16540
    3     1 S   H    _H1_     3     1.02767    73.14665   -65.19459
    4     1 S   H    _H2_     4     1.02982    86.63800    45.15928
    5     1 S   CT   _CA1     5     1.50223   158.12321  -173.26594
    6     5 S   HC   _HA1     6     1.09585   105.14019    38.90962
    7     5 S   CO3  _C1_     7     1.53881   112.50971   -80.73737
    8     7 S   O2Z  _O11     8     1.26360   115.13251   -35.78342
    9     7 S   O2Z  _O12     9     1.26257   114.97737   143.30314
   10     5 S   CT   _CB1    10     1.53101   107.18116   156.50912
   11    10 S   HC   HB11    11     1.09815   109.13452   -51.61849
   12    10 S   HC   HB12    12     1.09708   110.28605    64.64398
   13    10 S   CT   _CG1    13     1.52936   113.12373  -173.01295
   14    13 S   HC   HG11    14     1.09533   110.23695   -63.33880
   15    13 S   HC   HG12    15     1.09632   110.21826    55.75726
   16    13 S   C    _CD1    16     1.51886   112.24630   175.68820
   17    16 S   O    _OE1    17     1.22734   123.16136   -16.87736
   18    16 S   N    _N2_    18     1.38558   111.70945   164.52143
   19    18 S   H    _HN2    19     1.01589   118.90020     0.17017
   20    18 S   CT1  _CA2    20     1.46293   123.67835   179.82306
   21    20 S   HC   _HA2    21     1.09738   109.35765   -15.02874
   22    20 S   C    _C2_    22     1.53409   108.02035  -130.44460
   23    22 S   O    _O2_    23     1.23017   122.55769  -146.37694
   24    20 S   CT   _CB2    32     1.53412   111.27306   107.37787
   25    24 S   HC   HB21    33     1.09582   109.63420    50.73994
   26    24 S   HC   HB22    34     1.09476   110.78958   169.86434
   27    22 S   N    _N3_    24     1.38434   113.35148    41.16292
   28    27 S   H    _HN3    25     1.01661   119.49129    -3.76608
   29    24 S   S    _SG2    35     1.82671   111.39059   -70.85201
   30    27 S   CT   _CA3    26     1.45296   123.02766   176.83566
   31    30 S   HC   HA31    27     1.09556   107.56263   -62.43797
   32    30 S   HC   HA32    28     1.09560   107.87932    53.93000
   33    29 S   CT   _C5_    36     1.83411   100.30637   154.08193
   34    33 S   HC   _H3_    37     1.09651   105.96442   -52.46687
   35    30 S   CO3  _C3_    29     1.52913   114.21713   175.88258
   36    35 S   O2Z  _O31    30     1.26350   116.06478    -0.92978
   37    35 S   O2Z  _O32    31     1.26434   114.40459   179.11973
   38    33 S   CM   _C6_    38     1.54366   110.54038  -168.47527
   39    33 S   CT   _C4_    79     1.53286   111.83183    61.98328
   40    39 S   HC   _H6_    80     1.09434   113.13928    50.01896
   41    39 S   HC   _H7_    81     1.09585   110.80904   -70.27202
   42    39 S   HC   _H8_    82     1.09603   110.71111   171.57760
   43    38 S   CMA  _C7_    39     1.37024   124.84792   -79.96358
   44    43 S   OM   _O37    40     1.26873   125.28251     8.15187
   45    38 S   CT   _C20    65     1.53315   113.06639   104.28056
   46    45 S   HC   _H20    66     1.09984   107.22984    50.52904
   47    45 S   HC   _H21    67     1.09468   113.06401   163.03082
   48    43 S   OS   _O33    41     1.42075   111.08562  -171.59164
   49    48 S   CT   _C8_    42     1.43360   118.47771   174.45963
   50    49 S   HC   _H4_    43     1.09655   110.60594    50.02362
   51    49 S   CT   _C9_    44     1.52955   110.97580   -75.79534
   52    51 S   HC   _H9_    45     1.09710   110.22989   162.75700
   53    51 S   HC   _H10    46     1.09281   114.45208    39.99798
   54    51 S   CT   _C10    47     1.51713   102.53594   -79.75479
   55    54 S   HC   _H11    48     1.09766   109.34041    76.33155
   56    54 S   HC   _H12    49     1.09401   111.88924  -163.37099
   57    54 S   NT   _N4_    50     1.46459   103.04685   -43.64803
   58    57 S   CT   _C14    51     1.47508   112.89495   149.54095
   59    58 S   HC   _H14    52     1.09509   109.16944   123.92827
   60    58 S   HC   _H15    53     1.09561   113.44998     3.49799
   61    58 S   CM   _C13    54     1.48964   105.99777  -117.82839
   62    61 S   HC   _H13    55     1.08051   123.74591  -177.81546
   63    61 S   CM   _C12    56     1.33677   111.23299     0.50783
   64    63 S   CT   _C15    57     1.48866   126.08592  -174.94542
   65    64 S   HC   _H16    58     1.09695   111.83046    16.25532
   66    64 S   HC   _H17    59     1.09550   109.68600   133.67627
   67    49 S   CT   _C11    77     1.54524   110.37691   171.88763
   68    67 S   HC   _H5_    78     1.09810   108.52424  -147.16226
   69    64 S   OS   _O34    60     1.43429   111.03569  -107.84197
   70    69 S   CO4  _C16    61     1.36423   117.13598    90.73660
   71    70 S   O    _O35    62     1.22725   125.28561    -3.42651
   72    70 S   CT   _C17    63     1.53100   111.42330   176.87363
   73    72 S   CM   _C18    64     1.53233   111.09960   108.77873
   74    72 S   CT   _C21    71     1.52735   113.78462   -21.19057
   75    74 S   HC   _H22    72     1.09725   110.66461   -54.77418
   76    74 S   HC   _H23    73     1.09545   110.88988  -172.02696
   77    74 S   HC   _H24    74     1.09217   113.01169    65.58486
   78    72 S   OH   _O36    75     1.44262   101.98718  -133.34304
   79    78 S   HO   _H25    76     0.97402   108.21460   -64.35408
   80    73 S   CM   _C19    68     1.34752   122.00404   129.80665
   81    80 S   HC   _H18    69     1.08375   122.27414     2.18104
   82    80 S   HC   _H19    70     1.08532   121.50894  -178.65783
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  13   7   2   1   1  14   5   2   1   1  10   3  11   4   3  10
  14   8  10   6   5  10   4   3   9   8   5   4   8   3   7   8
   4   3   2   1   6  10   4  10   9   6   3   2   1   2   1   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    43    45    39    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    43    44    48    73    45    46    47    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    48    49    72    73    45    46    47    80    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    48    49    50    51    73    45    46    47    67  
   48    49    45  
   46    47    80    81    82    74    78    48    70    72    73  
   47    80    72    73  
   80    72    73  
   49    50    51    52    53    54    57    63    67    68  
   50    51    52    53    54    55    56    57    58    61    63    64    67    68  
   51    52    53    54    57    63    67    68  
   52    53    54    55    56    57    58    63    67    68  
   53    54    55    56    57    67  
   54    55    56    57    67  
   55    56    57    58    59    60    61    63    67    68  
   56    57    58    67  
   57    58    67  
   58    59    60    61    62    63    64    67    68  
   59    60    61    62    63    64    67    68  
   60    61    62    63    67  
   61    62    63    67  
   62    63    64    65    66    69    67    68  
   63    64    67  
   64    65    66    69    70    67    68  
   65    66    69    70    71    72    67    68  
   66    69    70    67  
   69    70    67  
   68    69  
    0  
   70    71    72    73    74    78  
   71    72    73    80    74    75    76    77    78    79  
   72    73    74    78  
   73    80    81    82    74    75    76    77    78    79  
   80    81    82    74    75    76    77    78    79  
   75    76    77    78    79    80  
   76    77    78  
   77    78  
   78  
   79    80  
    0  
   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   58   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   64   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   67   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   70   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   71   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   72   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   74   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    43   465.000  1.376
   38    45   317.000  1.510
   43    44   745.000  1.250
   43    48   440.000  1.360
   48    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    67   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   268.000  1.529
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   382.000  1.448
   57    58   382.000  1.448
   57    67   382.000  1.448
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   317.000  1.510
   61    62   340.000  1.080
   61    63   549.000  1.340
   63    64   317.000  1.510
   63    67   317.000  1.510
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    69   320.000  1.410
   69    70   214.000  1.327
   70    71   570.000  1.229
   70    72   317.000  1.522
   72    73   317.000  1.510
   72    74   268.000  1.529
   72    78   320.000  1.410
   73    45   317.000  1.510
   73    80   549.000  1.340
   45    46   340.000  1.090
   45    47   340.000  1.090
   80    81   340.000  1.080
   80    82   340.000  1.080
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   78    79   553.000  0.945
   67    68   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    43    70.00000  124.00000
   33    38    45    65.00000  117.92700
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    48    80.00000  120.01400
   38    45    73    70.00000  110.12100
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   43    48    49    90.00000  111.18400
   48    43    44    65.00000  121.00000
   48    49    50    35.00000  109.50000
   48    49    51    50.00000  109.50000
   48    49    67    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    54    58.35000  112.70000
   49    67    57    56.20000  109.47000
   49    67    63    70.00000  112.02700
   49    67    68    37.50000  110.70000
   51    49    50    37.50000  110.70000
   51    54    55    37.50000  110.70000
   51    54    56    37.50000  110.70000
   51    54    57    56.20000  109.47000
   53    51    52    33.00000  107.80000
   54    51    52    37.50000  110.70000
   54    51    53    37.50000  110.70000
   54    57    58    51.80000  107.20000
   54    57    67    51.80000  107.20000
   56    54    55    33.00000  107.80000
   57    54    55    35.00000  109.50000
   57    54    56    35.00000  109.50000
   57    58    59    35.00000  109.50000
   57    58    60    35.00000  109.50000
   57    58    61    75.00000  110.70900
   57    67    63    75.00000  110.70900
   57    67    68    35.00000  109.50000
   58    61    62    35.00000  117.00000
   58    61    63    70.00000  124.00000
   60    58    59    33.00000  107.80000
   61    58    59    35.00000  109.50000
   61    58    60    35.00000  109.50000
   61    63    64    70.00000  124.00000
   61    63    67    70.00000  124.00000
   63    61    62    35.00000  120.00000
   63    64    65    35.00000  109.50000
   63    64    66    35.00000  109.50000
   63    64    69    85.00000  110.90400
   63    67    68    35.00000  109.50000
   64    69    70    83.00000  116.90000
   66    64    65    33.00000  107.80000
   69    64    65    35.00000  109.50000
   69    64    66    35.00000  109.50000
   69    70    71    83.00000  123.40000
   69    70    72    81.00000  111.40000
   70    72    73    70.00000  109.06800
   70    72    74    63.00000  111.10000
   70    72    78    90.00000  109.61100
   72    70    71    80.00000  120.40000
   72    73    45    65.00000  117.92700
   72    73    80    70.00000  124.00000
   72    74    75    37.50000  110.70000
   72    74    76    37.50000  110.70000
   72    74    77    37.50000  110.70000
   72    78    79    55.00000  108.50000
   73    45    46    35.00000  109.50000
   73    45    47    35.00000  109.50000
   73    80    81    35.00000  120.00000
   73    80    82    35.00000  120.00000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   80    73    45    70.00000  124.00000
   82    80    81    35.00000  117.00000
   74    72    73    70.00000  112.02700
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   78    72    73    90.00000  110.39200
   78    72    74    50.00000  109.50000
   67    49    50    37.50000  110.70000
   67    49    51    58.35000  112.70000
   67    57    58    51.80000  107.20000
   67    63    64    65.00000  117.92700
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    38    45   0.30250  1.0 1.0
   29    33    38    45  -0.14950 -1.0 2.0
   29    33    38    45   0.36900  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    48   7.00000 -1.0 2.0
   33    38    45    73   0.09700  1.0 1.0
   33    38    45    73   0.15600 -1.0 2.0
   33    38    45    73  -0.50800  1.0 3.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    38    45   0.34800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    41   0.15000  1.0 3.0
   38    33    39    42   0.15000  1.0 3.0
   38    43    48    49  -2.26850  1.0 1.0
   38    43    48    49   3.39050 -1.0 2.0
   43    38    45    73  -0.28300  1.0 1.0
   43    38    45    73   0.26700 -1.0 2.0
   43    38    45    73  -0.63300  1.0 3.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    48    49    50   0.08050  1.0 3.0
   43    48    49    51  -0.46850  1.0 1.0
   43    48    49    51   0.09300 -1.0 2.0
   43    48    49    51  -0.12850  1.0 3.0
   43    48    49    67  -0.46850  1.0 1.0
   43    48    49    67   0.09300 -1.0 2.0
   43    48    49    67  -0.12850  1.0 3.0
   44    43    48    49   2.00000 -1.0 2.0
   48    49    51    52   0.23400  1.0 3.0
   48    49    51    53   0.23400  1.0 3.0
   48    49    51    54   0.62750  1.0 1.0
   48    49    51    54  -0.30950 -1.0 2.0
   48    49    51    54   0.27300  1.0 3.0
   48    49    67    57   1.74050  1.0 1.0
   48    49    67    63   0.61850  1.0 1.0
   48    49    67    63  -0.22750 -1.0 2.0
   48    49    67    63   0.15300  1.0 3.0
   48    49    67    68   0.23400  1.0 3.0
   49    51    54    55   0.15000  1.0 3.0
   49    51    54    56   0.15000  1.0 3.0
   49    51   -54    57   1.53400  1.0 1.0
   49    51   -54    57  -0.09950 -1.0 2.0
   49    51   -54    57   0.05700  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.15000  1.0 3.0
   50    49    51    54   0.15000  1.0 3.0
   50    49    67    57   0.15000  1.0 3.0
   50    49    67    63   0.15000  1.0 3.0
   50    49    67    68   0.15000  1.0 3.0
   51    49   -67    57   1.53400  1.0 1.0
   51    49   -67    57  -0.09950 -1.0 2.0
   51    49   -67    57   0.05700  1.0 3.0
   51    49    67    63   0.34400  1.0 1.0
   51    49    67    63   0.09450 -1.0 2.0
   51    49    67    63   0.11100  1.0 3.0
   51    49    67    68   0.15000  1.0 3.0
   51    54    57    58   0.23450  1.0 1.0
   51    54    57    58   0.02050 -1.0 2.0
   51    54    57    58   0.25250  1.0 3.0
   51    54   -57    67   0.23450  1.0 1.0
   51    54   -57    67   0.02050 -1.0 2.0
   51    54   -57    67   0.25250  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    56   0.15000  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   53    51    54    55   0.15000  1.0 3.0
   53    51    54    56   0.15000  1.0 3.0
   53    51    54    57   0.15000  1.0 3.0
   54    57    58    59   0.28000  1.0 3.0
   54    57    58    60   0.28000  1.0 3.0
   54    57    58    61  -0.60800  1.0 1.0
   54    57    58    61   1.10050 -1.0 2.0
   54    57    58    61   0.47000  1.0 3.0
   54    57   -67    49   0.23450  1.0 1.0
   54    57   -67    49   0.02050 -1.0 2.0
   54    57   -67    49   0.25250  1.0 3.0
   54    57    67    63  -0.60800  1.0 1.0
   54    57    67    63   1.10050 -1.0 2.0
   54    57    67    63   0.47000  1.0 3.0
   54    57    67    68   0.28000  1.0 3.0
   55    54    57    58   0.28000  1.0 3.0
   55    54    57    67   0.28000  1.0 3.0
   56    54    57    58   0.28000  1.0 3.0
   56    54    57    67   0.28000  1.0 3.0
   57    58    61    62   0.00000  1.0 1.0
   57    58   -61    63   0.90200  1.0 1.0
   57    58   -61    63   0.57900 -1.0 2.0
   57    58   -61    63  -0.62100  1.0 3.0
   58    57    67    49   0.23450  1.0 1.0
   58    57    67    49   0.02050 -1.0 2.0
   58    57    67    49   0.25250  1.0 3.0
   58    57   -67    63  -0.60800  1.0 1.0
   58    57   -67    63   1.10050 -1.0 2.0
   58    57   -67    63   0.47000  1.0 3.0
   58    57    67    68   0.28000  1.0 3.0
   58    61    63    64   7.00000 -1.0 2.0
   58    61   -63    67   7.00000 -1.0 2.0
   59    58    61    62   0.33100  1.0 3.0
   59    58    61    63   0.00000  1.0 1.0
   60    58    61    62   0.33100  1.0 3.0
   60    58    61    63   0.00000  1.0 1.0
   61    63    64    65   0.00000  1.0 1.0
   61    63    64    66   0.00000  1.0 1.0
   61    63    64    69   0.39000  1.0 1.0
   61    63    64    69  -0.05800 -1.0 2.0
   61    63    64    69  -0.55150  1.0 3.0
   61    63    67    49   0.09850  1.0 1.0
   61    63    67    49   0.15250 -1.0 2.0
   61    63    67    49  -0.50650  1.0 3.0
   61    63   -67    57   0.90200  1.0 1.0
   61    63   -67    57   0.57900 -1.0 2.0
   61    63   -67    57  -0.62100  1.0 3.0
   61    63    67    68   0.00000  1.0 1.0
   62    61    63    64   7.00000 -1.0 2.0
   62    61    63    67   7.00000 -1.0 2.0
   63    64    69    70  -0.82050  1.0 1.0
   63    64    69    70   0.00600 -1.0 2.0
   63    64    69    70   0.04400  1.0 3.0
   64    63    67    49   0.46850  1.0 1.0
   64    63    67    49   0.08550 -1.0 2.0
   64    63    67    49   0.09800  1.0 3.0
   64    63    67    57   0.52100  1.0 1.0
   64    63    67    57  -0.20350 -1.0 2.0
   64    63    67    57   0.29750  1.0 3.0
   64    63    67    68   0.34800  1.0 3.0
   64    69    70    71   3.00000 -1.0 2.0
   64    69    70    72   1.63150  1.0 1.0
   64    69    70    72   2.92000 -1.0 2.0
   65    64    69    70   0.08050  1.0 3.0
   66    64    69    70   0.08050  1.0 3.0
   69    70    72    73   0.40000  1.0 3.0
   69    70    72    74   0.36750  1.0 3.0
   69    70    72    78   0.30750  1.0 1.0
   69    70    72    78   1.13850 -1.0 2.0
   69    70    72    78   0.38850  1.0 3.0
   70    72    73    45   0.17250  1.0 1.0
   70    72    73    45  -0.04100 -1.0 2.0
   70    72    73    45  -0.33850  1.0 3.0
   70    72    73    80  -0.51250  1.0 1.0
   70    72    73    80  -0.88800 -1.0 2.0
   70    72    73    80   0.08850  1.0 3.0
   70    72    74    75  -0.11250  1.0 3.0
   70    72    74    76  -0.11250  1.0 3.0
   70    72    74    77  -0.11250  1.0 3.0
   70    72    78    79   0.91850  1.0 1.0
   70    72    78    79   0.57950  1.0 3.0
   71    70    72    73   0.30150 -1.0 2.0
   71    70    72    74   0.30150 -1.0 2.0
   71    70    72    78   0.30150 -1.0 2.0
   72    73    45    38   0.09700  1.0 1.0
   72    73    45    38   0.15600 -1.0 2.0
   72    73    45    38  -0.50800  1.0 3.0
   72    73    45    46   0.34800  1.0 3.0
   72    73    45    47   0.34800  1.0 3.0
   72    73    80    81   7.00000 -1.0 2.0
   72    73    80    82   7.00000 -1.0 2.0
   73    72    74    75   0.15000  1.0 3.0
   73    72    74    76   0.15000  1.0 3.0
   73    72    74    77   0.15000  1.0 3.0
   73    72    78    79  -0.07800  1.0 1.0
   73    72    78    79  -0.21500 -1.0 2.0
   73    72    78    79  -0.03150  1.0 3.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    48   7.00000 -1.0 2.0
   45    73    80    81   7.00000 -1.0 2.0
   45    73    80    82   7.00000 -1.0 2.0
   80    73    45    38  -0.28300  1.0 1.0
   80    73    45    38   0.26700 -1.0 2.0
   80    73    45    38  -0.63300  1.0 3.0
   80    73    45    46   0.00000  1.0 1.0
   80    73    45    47   0.00000  1.0 1.0
   74    72    73    45   0.46850  1.0 1.0
   74    72    73    45   0.08550 -1.0 2.0
   74    72    73    45   0.09800  1.0 3.0
   74    72    73    80   0.09850  1.0 1.0
   74    72    73    80   0.15250 -1.0 2.0
   74    72    73    80  -0.50650  1.0 3.0
   74    72    78    79  -0.11600  1.0 1.0
   74    72    78    79  -0.09450 -1.0 2.0
   74    72    78    79   0.21250  1.0 3.0
   78    72    73    45   0.18000  1.0 1.0
   78    72    73    45   0.16450 -1.0 2.0
   78    72    73    45   0.04450  1.0 3.0
   78    72    73    80   0.67800  1.0 1.0
   78    72    73    80   0.47050 -1.0 2.0
   78    72    73    80  -0.62500  1.0 3.0
   78    72    74    75   0.23400  1.0 3.0
   78    72    74    76   0.23400  1.0 3.0
   78    72    74    77   0.23400  1.0 3.0
   67    49    51    52   0.15000  1.0 3.0
   67    49    51    53   0.15000  1.0 3.0
   67    49   -51    54   0.56750  1.0 1.0
   67    49   -51    54  -0.07550 -1.0 2.0
   67    49   -51    54   0.20000  1.0 3.0
   67    57    58    59   0.28000  1.0 3.0
   67    57    58    60   0.28000  1.0 3.0
   67    57   -58    61  -0.60800  1.0 1.0
   67    57   -58    61   1.10050 -1.0 2.0
   67    57   -58    61   0.47000  1.0 3.0
   67    63    64    65   0.34800  1.0 3.0
   67    63    64    66   0.34800  1.0 3.0
   67    63    64    69   0.09700  1.0 1.0
   67    63    64    69   0.15600 -1.0 2.0
   67    63    64    69  -0.50800  1.0 3.0
   39    33    38    43   0.09850  1.0 1.0
   39    33    38    43   0.15250 -1.0 2.0
   39    33    38    43  -0.50650  1.0 3.0
   39    33    38    45   0.46850  1.0 1.0
   39    33    38    45   0.08550 -1.0 2.0
   39    33    38    45   0.09800  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    45    38    43   1.10000 -1.0 2.0
   44    48    43    38   1.10000 -1.0 2.0
   58    62    61    63   1.10000 -1.0 2.0
   64    67    63    61   1.10000 -1.0 2.0
   69    72    70    71  10.50000 -1.0 2.0
   72    45    73    80   1.10000 -1.0 2.0
   81    82    80    73   1.10000 -1.0 2.0
END
