* LIGAND DATABASE FILE (OPLS2005)
*
001      85    88    164    254     471
    1     0 S   NP   _N1_     1    29.35002    97.09396   -23.72512
    2     1 S   H    _HN1     2     1.02776   112.67279  -118.68703
    3     1 S   H    _H1_     3     1.02959    76.16596   -14.31781
    4     1 S   H    _H2_     4     1.02839    31.51831   153.87046
    5     1 S   CT   _CA1     5     1.50120   129.15588    90.88917
    6     5 S   HC   _HA1     6     1.09575   105.23034    89.04426
    7     5 S   CO3  _C1_     7     1.53788   112.35794   -31.16449
    8     7 S   O2Z  _O11     8     1.26361   114.99688   -44.26748
    9     7 S   O2Z  _O12     9     1.26236   114.92786   134.88085
   10     5 S   CT   _CB1    10     1.53106   107.43529  -153.04690
   11    10 S   HC   HB11    11     1.09826   109.34412   -50.73102
   12    10 S   HC   HB12    12     1.09817   110.41978    65.82312
   13    10 S   CT   _CG1    13     1.53015   112.66392  -171.81847
   14    13 S   HC   HG11    14     1.09595   110.47158   -63.85567
   15    13 S   HC   HG12    15     1.09653   109.94996    55.34810
   16    13 S   C    _CD1    16     1.51813   112.32971   175.71531
   17    16 S   O    _OE1    17     1.22760   123.34644    -1.13918
   18    16 S   N    _N2_    18     1.38592   111.73243   178.97207
   19    18 S   H    _HN2    19     1.01587   119.03708     3.86873
   20    18 S   CT1  _CA2    20     1.45946   122.88206   178.69075
   21    20 S   HC   _HA2    21     1.09635   109.95152    20.69681
   22    20 S   C    _C2_    22     1.52792   104.86702   -96.64013
   23    22 S   O    _O2_    23     1.22960   122.39460   -88.70057
   24    20 S   CT   _CB2    32     1.53135   111.49469   143.88665
   25    24 S   HC   HB21    33     1.09469   110.22946    52.18199
   26    24 S   HC   HB22    34     1.09519   109.99252   171.06752
   27    22 S   N    _N3_    24     1.38548   112.81525    87.26418
   28    27 S   H    _HN3    25     1.01589   119.53313     2.91846
   29    24 S   S    _SG2    35     1.82709   111.21724   -69.05362
   30    27 S   CT   _CA3    26     1.45467   123.17889  -179.12800
   31    30 S   HC   HA31    27     1.09515   109.58182    21.44635
   32    30 S   HC   HA32    28     1.09517   107.12820   138.33233
   33    29 S   CT   _C23    36     1.83791    99.41066   171.43310
   34    33 S   HC   _H3_    37     1.09468   107.03176    35.71803
   35    30 S   CO3  _C3_    29     1.52786   112.58336  -102.08775
   36    35 S   O2Z  _O31    30     1.26420   115.04421   -59.37060
   37    35 S   O2Z  _O32    31     1.26293   115.23318   121.09671
   38    33 S   CM   _C9_    38     1.53501   109.23611   154.95589
   39    33 S   CT   _C21    82     1.53152   110.59787   -79.51983
   40    39 S   HC   _H45    83     1.09572   112.50574   -55.65632
   41    39 S   HC   _H46    84     1.09613   110.47285  -176.16922
   42    39 S   HC   _H47    85     1.09499   111.40453    65.21284
   43    38 S   CMA  _C10    39     1.36833   122.69786  -100.50595
   44    43 S   OM   _O21    40     1.26876   125.08520  -176.43470
   45    38 S   CT   _C19    78     1.52015   115.27527    80.64813
   46    45 S   HC   _H39    79     1.09477   110.68517   -49.92354
   47    45 S   HC   _H40    80     1.09425   113.43494  -169.30668
   48    45 S   HC   _H41    81     1.09472   110.34074    70.28249
   49    43 S   OS   _O26    41     1.41424   110.93120     3.67493
   50    49 S   CT   _C17    42     1.43377   119.70545   171.01403
   51    50 S   HC   _H38    43     1.09805   110.31802    43.71736
   52    50 S   CT   _C12    44     1.53822   111.95170   -76.85802
   53    52 S   HC   _H32    45     1.09796   110.27514  -170.98668
   54    52 S   HC   _H33    46     1.09730   107.51345    75.57215
   55    50 S   CT   _C14    59     1.53117   108.48884   161.07560
   56    55 S   HC   _H35    60     1.10062   108.52396   174.24156
   57    52 S   CM   _C5_    47     1.51273   116.37701   -46.32183
   58    55 S   CM   _C6_    61     1.49603   117.43313   -66.03809
   59    57 S   CM   _C4_    48     1.35000   123.94441   -56.85029
   60    58 S   CO4  _C7_    62     1.47808   106.91745   156.96069
   61    60 S   O    _O22    63     1.21666   127.52073   165.88923
   62    58 S   CM   _C8_    65     1.33529   131.32542   -21.18925
   63    62 S   HC   _H28    66     1.08449   121.39271    -0.91600
   64    62 S   HC   _H29    67     1.08525   121.54280   178.86737
   65    57 S   CT   _C22    73     1.51314   113.59957   123.41440
   66    65 S   HC   _H48    74     1.09556   110.02556   -53.72294
   67    65 S   HC   _H49    75     1.09243   113.67023  -174.02529
   68    59 S   CT   _C11    49     1.52344   122.89278  -178.95939
   69    68 S   HC   _H30    50     1.09423   110.22038   -60.57324
   70    68 S   HC   _H31    51     1.09514   111.02599    60.68394
   71    84 S   OS   _O23    64     1.44560   111.39584   173.32101
   72    65 S   OH   _O25    76     1.42273   109.11999    65.61292
   73    72 S   HO   _H51    77     0.97214   106.85892  -174.89907
   74    68 S   C3T  _C15    52     1.48841   107.33010  -179.29751
   75    74 S   HC   _H36    53     1.07557   117.26050   147.00014
   76    74 S   C3T  _C18    54     1.48676   109.42444     1.30401
   77    59 S   CT   _C13    55     1.54581   128.26515     0.65521
   78    77 S   HC   _H34    56     1.09839   108.99138   -68.98261
   79    74 S   O3T  _O24    68     1.42981   115.40278   -63.14105
   80    76 S   CT   _C20    69     1.48728   120.35630   151.65289
   81    80 S   HC   _H42    70     1.09609   111.42876    30.64984
   82    80 S   HC   _H43    71     1.09429   111.00777   -88.44332
   83    80 S   HC   _H44    72     1.09408   110.88132   149.77566
   84    77 S   CT   _C16    57     1.53877   112.59536    52.51807
   85    84 S   HC   _H37    58     1.09897   109.57435    55.55849
  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  12   5   2   1   1  10   3   4   2   1   1
  10  16   8  14   5   4  15   7  14   9  17   8   3   4   1   1
   6   3   2  10   6   5   5   1   1  10   4   9   8   4   5   4
   2   1   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    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    49    45    46    47    48    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    49    50    45    46    47    48    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    49    50    51    52    55    45    46    47    48  
   49    50    45  
   46    47    48    49  
   47    48  
   48  
    0  
   50    51    52    53    54    57    84    55    56    58  
   51    52    53    54    57    59    77    84    85    55    56    58    60    71    62    65  
   52    53    54    57    84    55    56    58  
   53    54    57    59    68    77    84    55    56    58    65    66    67    72  
   54    57    59    55    65  
   57    59    55    65  
   56    58    60    61    71    62    63    64    57    59    76    77    78    84    85  
   58    60    71    62    77    84    85  
   59    68    69    70    74    76    77    78    84    65    66    67    72    73  
   60    61    71    62    63    64    77    84    85  
   68    69    70    74    75    76    77    78    84    85    71    79    80    65    66    67    72  
   61    71    62    63    64    77    84    85  
   71    62    84  
   63    64    71    84  
   64  
    0  
   66    67    72    73    68    77  
   67    72    73  
   72    73  
   69    70    74    75    76    77    78    84    79    80  
   70    74    75    76    77    79  
   74    75    76    77    79  
   76    77    78    84    85  
   73  
    0  
   75    76    77    78    84    79    80    81    82    83  
   76    77    79    80  
   77    78    84    85    79    80    81    82    83  
   78    84    85    79    80    81    82    83  
   84    85    79    80  
   80    81    82    83    84  
   81    82    83    84  
   82    83  
   83  
    0  
   85  
    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  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   60   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   77   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   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
   84   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.4200   0.0150   0.030000   1.3810   1.2100   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    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    55   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    57   317.000  1.510
   57    59   549.000  1.340
   57    65   317.000  1.510
   59    68   317.000  1.510
   59    77   317.000  1.510
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    74   275.000  1.510
   74    75   340.000  1.088
   74    76   260.000  1.509
   74    79   335.000  1.432
   76    77   275.000  1.510
   76    79   335.000  1.432
   76    80   275.000  1.510
   77    78   340.000  1.090
   77    84   268.000  1.529
   84    85   340.000  1.090
   84    55   268.000  1.529
   84    71   320.000  1.410
   55    56   340.000  1.090
   55    58   317.000  1.510
   58    60   320.000  1.462
   58    62   549.000  1.340
   60    61   570.000  1.229
   60    71   214.000  1.327
   62    63   340.000  1.080
   62    64   340.000  1.080
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    72   320.000  1.410
   72    73   553.000  0.945
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   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    49    80.00000  120.01400
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   38    45    48    35.00000  109.50000
   43    49    50    90.00000  111.18400
   49    43    44    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    55    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    54    37.50000  110.70000
   50    52    57    70.00000  112.02700
   50    55    84    58.35000  112.70000
   50    55    56    37.50000  110.70000
   50    55    58    70.00000  112.02700
   52    50    51    37.50000  110.70000
   52    57    59    70.00000  124.00000
   52    57    65    65.00000  117.92700
   54    52    53    33.00000  107.80000
   57    52    53    35.00000  109.50000
   57    52    54    35.00000  109.50000
   57    59    68    70.00000  124.00000
   57    59    77    70.00000  124.00000
   57    65    66    35.00000  109.50000
   57    65    67    35.00000  109.50000
   57    65    72    90.00000  110.39200
   59    68    69    35.00000  109.50000
   59    68    70    35.00000  109.50000
   59    68    74    70.00000  112.02700
   59    77    76    70.00000  112.02700
   59    77    78    35.00000  109.50000
   59    77    84    70.00000  112.02700
   68    74    75    40.00000  115.04500
   68    74    76    60.00000  120.94000
   68    74    79    80.00000  116.47100
   70    68    69    33.00000  107.80000
   74    68    69    45.00000  109.38400
   74    68    70    45.00000  109.38400
   74    76    77    60.00000  120.94000
   74    76    79    15.00000   60.43100
   74    76    80    60.00000  120.94000
   74    79    76    15.00000   59.14900
   76    74    75    37.50000  117.20000
   76    77    78    45.00000  109.38400
   76    77    84    70.00000  112.37300
   76    80    81    45.00000  109.38400
   76    80    82    45.00000  109.38400
   76    80    83    45.00000  109.38400
   77    59    68    65.00000  117.92700
   77    84    85    37.50000  110.70000
   77    84    55    58.35000  112.70000
   77    84    71    50.00000  109.50000
   84    77    78    37.50000  110.70000
   84    55    56    37.50000  110.70000
   84    55    58    70.00000  112.02700
   84    71    60    83.00000  116.90000
   55    50    51    37.50000  110.70000
   55    50    52    58.35000  112.70000
   55    84    85    37.50000  110.70000
   55    58    60    65.00000  116.34900
   55    58    62    70.00000  124.00000
   58    55    56    35.00000  109.50000
   58    60    61    80.00000  123.72100
   58    60    71    90.00000  111.29400
   58    62    63    35.00000  120.00000
   58    62    64    35.00000  120.00000
   71    84    85    35.00000  109.50000
   71    84    55    50.00000  109.50000
   71    60    61    83.00000  123.40000
   62    58    60    65.00000  118.96000
   64    62    63    35.00000  117.00000
   79    74    75    50.00000  114.27700
   79    74    76    15.00000   60.43100
   79    76    77    80.00000  116.47100
   80    76    77    58.35000  112.70000
   80    76    79    80.00000  116.47100
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   65    57    59    70.00000  124.00000
   65    72    73    55.00000  108.50000
   67    65    66    33.00000  107.80000
   72    65    66    35.00000  109.50000
   72    65    67    35.00000  109.50000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
   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    49   7.00000 -1.0 2.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   33    38    45    48   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    49    50  -2.26850  1.0 1.0
   38    43    49    50   3.39050 -1.0 2.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    38    45    48   0.00000  1.0 1.0
   43    49    50    51   0.08050  1.0 3.0
   43    49    50    52  -0.46850  1.0 1.0
   43    49    50    52   0.09300 -1.0 2.0
   43    49    50    52  -0.12850  1.0 3.0
   43    49    50    55  -0.46850  1.0 1.0
   43    49    50    55   0.09300 -1.0 2.0
   43    49    50    55  -0.12850  1.0 3.0
   44    43    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    54   0.23400  1.0 3.0
   49    50    52    57   0.61850  1.0 1.0
   49    50    52    57  -0.22750 -1.0 2.0
   49    50    52    57   0.15300  1.0 3.0
   49    50    55    84   0.62750  1.0 1.0
   49    50    55    84  -0.30950 -1.0 2.0
   49    50    55    84   0.27300  1.0 3.0
   49    50    55    56   0.23400  1.0 3.0
   49    50    55    58   0.61850  1.0 1.0
   49    50    55    58  -0.22750 -1.0 2.0
   49    50    55    58   0.15300  1.0 3.0
   50    52    57    59   0.09850  1.0 1.0
   50    52    57    59   0.15250 -1.0 2.0
   50    52    57    59  -0.50650  1.0 3.0
   50    52    57    65   0.46850  1.0 1.0
   50    52    57    65   0.08550 -1.0 2.0
   50    52    57    65   0.09800  1.0 3.0
   50    55    58    60   0.09700  1.0 1.0
   50    55    58    60   0.15600 -1.0 2.0
   50    55    58    60  -0.50800  1.0 3.0
   50    55    58    62   0.09850  1.0 1.0
   50    55    58    62   0.15250 -1.0 2.0
   50    55    58    62  -0.50650  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    54   0.15000  1.0 3.0
   51    50    52    57   0.15000  1.0 3.0
   51    50    55    84   0.15000  1.0 3.0
   51    50    55    56   0.15000  1.0 3.0
   51    50    55    58   0.15000  1.0 3.0
   52    50    55    84   0.56750  1.0 1.0
   52    50    55    84  -0.07550 -1.0 2.0
   52    50    55    84   0.20000  1.0 3.0
   52    50    55    56   0.15000  1.0 3.0
   52    50    55    58   0.34400  1.0 1.0
   52    50    55    58   0.09450 -1.0 2.0
   52    50    55    58   0.11100  1.0 3.0
   52    57    59    68   7.00000 -1.0 2.0
   52    57    59    77   7.00000 -1.0 2.0
   52    57    65    66   0.34800  1.0 3.0
   52    57    65    67   0.34800  1.0 3.0
   52    57    65    72   0.18000  1.0 1.0
   52    57    65    72   0.16450 -1.0 2.0
   52    57    65    72   0.04450  1.0 3.0
   53    52    57    59   0.00000  1.0 1.0
   53    52    57    65   0.34800  1.0 3.0
   54    52    57    59   0.00000  1.0 1.0
   54    52    57    65   0.34800  1.0 3.0
   57    59    68    69   0.00000  1.0 1.0
   57    59    68    70   0.00000  1.0 1.0
   57    59    68    74   0.09850  1.0 1.0
   57    59    68    74   0.15250 -1.0 2.0
   57    59    68    74  -0.50650  1.0 3.0
   57    59    77    76   0.09850  1.0 1.0
   57    59    77    76   0.15250 -1.0 2.0
   57    59    77    76  -0.50650  1.0 3.0
   57    59    77    78   0.00000  1.0 1.0
   57    59    77    84   0.09850  1.0 1.0
   57    59    77    84   0.15250 -1.0 2.0
   57    59    77    84  -0.50650  1.0 3.0
   57    65    72    73  -0.07800  1.0 1.0
   57    65    72    73  -0.21500 -1.0 2.0
   57    65    72    73  -0.03150  1.0 3.0
   59    57    65    66   0.00000  1.0 1.0
   59    57    65    67   0.00000  1.0 1.0
   59    57    65    72   0.67800  1.0 1.0
   59    57    65    72   0.47050 -1.0 2.0
   59    57    65    72  -0.62500  1.0 3.0
   59    68    74    75   0.15000  1.0 3.0
   59    68   -74    76   0.34400  1.0 1.0
   59    68   -74    76   0.09450 -1.0 2.0
   59    68   -74    76   0.11100  1.0 3.0
   59    68    74    79   0.61850  1.0 1.0
   59    68    74    79  -0.22750 -1.0 2.0
   59    68    74    79   0.15300  1.0 3.0
   59    77    84    85   0.15000  1.0 3.0
   59    77    84    55   0.34400  1.0 1.0
   59    77    84    55   0.09450 -1.0 2.0
   59    77    84    55   0.11100  1.0 3.0
   59    77    84    71   0.61850  1.0 1.0
   59    77    84    71  -0.22750 -1.0 2.0
   59    77    84    71   0.15300  1.0 3.0
   68    59   -77    76   0.46850  1.0 1.0
   68    59   -77    76   0.08550 -1.0 2.0
   68    59   -77    76   0.09800  1.0 3.0
   68    59    77    78   0.34800  1.0 3.0
   68    59    77    84   0.46850  1.0 1.0
   68    59    77    84   0.08550 -1.0 2.0
   68    59    77    84   0.09800  1.0 3.0
   68    74   -76    77   0.56750  1.0 1.0
   68    74   -76    77  -0.07550 -1.0 2.0
   68    74   -76    77   0.20000  1.0 3.0
   68    74   -76    79   0.02550  1.0 1.0
   68    74   -76    79  -0.02600 -1.0 2.0
   68    74   -76    79   1.20400  1.0 3.0
   68    74    76    80   0.56750  1.0 1.0
   68    74    76    80  -0.07550 -1.0 2.0
   68    74    76    80   0.20000  1.0 3.0
   68    74   -79    76   0.06250  1.0 1.0
   68    74   -79    76  -0.01100 -1.0 2.0
   68    74   -79    76   0.28050  1.0 3.0
   69    68    74    75   0.15000  1.0 3.0
   69    68    74    76   0.15000  1.0 3.0
   69    68    74    79   0.23400  1.0 3.0
   70    68    74    75   0.15000  1.0 3.0
   70    68    74    76   0.15000  1.0 3.0
   70    68    74    79   0.23400  1.0 3.0
   74    76   -77    59   0.34400  1.0 1.0
   74    76   -77    59   0.09450 -1.0 2.0
   74    76   -77    59   0.11100  1.0 3.0
   74    76    77    78   0.15000  1.0 3.0
   74    76    77    84   0.07850  1.0 1.0
   74    76    77    84  -0.03950 -1.0 2.0
   74    76    77    84   0.67350  1.0 3.0
   74    76    80    81   0.15000  1.0 3.0
   74    76    80    82   0.15000  1.0 3.0
   74    76    80    83   0.15000  1.0 3.0
   75    74    76    77   0.15000  1.0 3.0
   75    74   -76    79   0.23400  1.0 3.0
   75    74    76    80   0.15000  1.0 3.0
   75    74   -79    76   0.36800  1.0 3.0
   76    77    84    85   0.15000  1.0 3.0
   76    77    84    55   0.47050  1.0 1.0
   76    77    84    55   0.03900 -1.0 2.0
   76    77    84    55   0.20100  1.0 3.0
   76    77    84    71  -0.26800  1.0 1.0
   76    77    84    71   0.69150 -1.0 2.0
   76    77    84    71  -0.48750  1.0 3.0
   77    59    68    69   0.34800  1.0 3.0
   77    59    68    70   0.34800  1.0 3.0
   77    59   -68    74   0.46850  1.0 1.0
   77    59   -68    74   0.08550 -1.0 2.0
   77    59   -68    74   0.09800  1.0 3.0
   77    76   -79    74   0.06250  1.0 1.0
   77    76   -79    74  -0.01100 -1.0 2.0
   77    76   -79    74   0.28050  1.0 3.0
   77    76    80    81   0.15000  1.0 3.0
   77    76    80    82   0.15000  1.0 3.0
   77    76    80    83   0.15000  1.0 3.0
   77    84    55    50   0.56750  1.0 1.0
   77    84    55    50  -0.07550 -1.0 2.0
   77    84    55    50   0.20000  1.0 3.0
   77    84    55    56   0.15000  1.0 3.0
   77    84    55    58   0.34400  1.0 1.0
   77    84    55    58   0.09450 -1.0 2.0
   77    84    55    58   0.11100  1.0 3.0
   77    84    71    60  -0.25900  1.0 1.0
   77    84    71    60  -0.47000 -1.0 2.0
   77    84    71    60   0.11750  1.0 3.0
   78    77    84    85   0.15000  1.0 3.0
   78    77    84    55   0.15000  1.0 3.0
   78    77    84    71   0.23400  1.0 3.0
   84    55   -58    60   0.09700  1.0 1.0
   84    55   -58    60   0.15600 -1.0 2.0
   84    55   -58    60  -0.50800  1.0 3.0
   84    55    58    62   0.09850  1.0 1.0
   84    55    58    62   0.15250 -1.0 2.0
   84    55    58    62  -0.50650  1.0 3.0
   85    84    55    50   0.15000  1.0 3.0
   85    84    55    56   0.15000  1.0 3.0
   85    84    55    58   0.15000  1.0 3.0
   85    84    71    60   0.08050  1.0 3.0
   55    50    52    53   0.15000  1.0 3.0
   55    50    52    54   0.15000  1.0 3.0
   55    50    52    57   0.34400  1.0 1.0
   55    50    52    57   0.09450 -1.0 2.0
   55    50    52    57   0.11100  1.0 3.0
   55    84   -71    60  -0.25900  1.0 1.0
   55    84   -71    60  -0.47000 -1.0 2.0
   55    84   -71    60   0.11750  1.0 3.0
   55    58    60    61  -0.64400  1.0 1.0
   55    58    60    61   0.26850 -1.0 2.0
   55    58   -60    71  -0.15000  1.0 1.0
   55    58   -60    71   0.89550 -1.0 2.0
   55    58   -60    71  -0.06900  1.0 3.0
   55    58    62    63   7.00000 -1.0 2.0
   55    58    62    64   7.00000 -1.0 2.0
   56    55    58    60   0.15000  1.0 3.0
   56    55    58    62   0.00000  1.0 1.0
   58    60   -71    84   2.00000 -1.0 2.0
   60    58    62    63   7.00000 -1.0 2.0
   60    58    62    64   7.00000 -1.0 2.0
   61    60    71    84   3.00000 -1.0 2.0
   71    84    55    50   0.62750  1.0 1.0
   71    84    55    50  -0.30950 -1.0 2.0
   71    84    55    50   0.27300  1.0 3.0
   71    84    55    56   0.23400  1.0 3.0
   71    84   -55    58   0.61850  1.0 1.0
   71    84   -55    58  -0.22750 -1.0 2.0
   71    84   -55    58   0.15300  1.0 3.0
   62    58    60    61   1.00000 -1.0 2.0
   62    58    60    71  -0.56150  1.0 1.0
   62    58    60    71   2.19150 -1.0 2.0
   79    74   -76    77   0.02550  1.0 1.0
   79    74   -76    77  -0.02600 -1.0 2.0
   79    74   -76    77   1.20400  1.0 3.0
   79    74   -76    80   0.02550  1.0 1.0
   79    74   -76    80  -0.02600 -1.0 2.0
   79    74   -76    80   1.20400  1.0 3.0
   79    76   -77    59   0.61850  1.0 1.0
   79    76   -77    59  -0.22750 -1.0 2.0
   79    76   -77    59   0.15300  1.0 3.0
   79    76    77    78   0.23400  1.0 3.0
   79    76    77    84   0.02550  1.0 1.0
   79    76    77    84  -0.02600 -1.0 2.0
   79    76    77    84   1.20400  1.0 3.0
   79    76    80    81   0.23400  1.0 3.0
   79    76    80    82   0.23400  1.0 3.0
   79    76    80    83   0.23400  1.0 3.0
   80    76    77    59   0.34400  1.0 1.0
   80    76    77    59   0.09450 -1.0 2.0
   80    76    77    59   0.11100  1.0 3.0
   80    76    77    78   0.15000  1.0 3.0
   80    76    77    84   0.56750  1.0 1.0
   80    76    77    84  -0.07550 -1.0 2.0
   80    76    77    84   0.20000  1.0 3.0
   80    76   -79    74   0.06250  1.0 1.0
   80    76   -79    74  -0.01100 -1.0 2.0
   80    76   -79    74   0.28050  1.0 3.0
   65    57    59    68   7.00000 -1.0 2.0
   65    57    59    77   7.00000 -1.0 2.0
   66    65    72    73   0.19450  1.0 3.0
   67    65    72    73   0.19450  1.0 3.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    49   7.00000 -1.0 2.0
   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
    9     5     7     8  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
   37    30    35    36  10.50000 -1.0 2.0
   33    45    38    43  15.00000 -1.0 2.0
   44    49    43    38  15.00000 -1.0 2.0
   52    65    57    59   1.10000 -1.0 2.0
   68    77    59    57   1.10000 -1.0 2.0
   55    60    58    62   1.10000 -1.0 2.0
   58    71    60    61  10.50000 -1.0 2.0
   63    64    62    58   1.10000 -1.0 2.0
END
