* LIGAND DATABASE FILE (OPLS2005)
*
001      82    83    153    221     441
    1     0 S   NP   _N1_     1    29.93617    91.12833   -23.09269
    2     1 S   H    _HN1     2     1.03567   108.16335    47.12148
    3     1 S   H    _H1_     3     1.02895     1.11803    23.13711
    4     1 S   H    _H2_     4     1.02732   108.09291   -68.04290
    5     1 S   CT   _CA1     5     1.50455   109.49206   169.53117
    6     5 S   HC   _HA1     6     1.09682   104.22359    70.79973
    7     5 S   CO3  _C1_     7     1.54429   111.55054   -43.99311
    8     7 S   O2Z  _O11     8     1.26637   113.88076    43.57003
    9     7 S   O2Z  _O12     9     1.26029   116.76346  -136.75231
   10     5 S   CT   _CB1    10     1.53146   106.84514  -173.18569
   11    10 S   HC   HB11    11     1.09862   109.74194   -37.86558
   12    10 S   HC   HB12    12     1.09681   110.25132    78.45476
   13    10 S   CT   _CG1    13     1.52928   112.85835  -158.84837
   14    13 S   HC   HG11    14     1.09406   111.66704   -67.89576
   15    13 S   HC   HG12    15     1.09635   110.71163    51.18740
   16    13 S   C    _CD1    16     1.51364   109.92677   169.65740
   17    16 S   O    _OE1    17     1.22939   121.36672   -81.13489
   18    16 S   N    _N2_    18     1.38462   113.58681    97.86013
   19    18 S   H    _HN2    19     1.01685   119.41578     1.57383
   20    18 S   CT1  _CA2    20     1.46114   122.77941   179.74207
   21    20 S   HC   _HA2    21     1.09639   108.77801    14.97011
   22    20 S   C    _C2_    22     1.53821   110.96539  -100.62654
   23    22 S   O    _O2_    23     1.23200   121.57685  -158.02170
   24    20 S   CT   _CB2    32     1.53484   112.24806   136.56400
   25    24 S   HC   HB21    33     1.09697   109.25061    70.17246
   26    24 S   HC   HB22    34     1.09531   110.53265  -173.56447
   27    22 S   N    _N3_    24     1.38099   114.76710    28.97299
   28    27 S   H    _HN3    25     1.01513   119.83340    -4.21654
   29    24 S   S    _SG2    35     1.82635   116.27545   -49.37165
   30    27 S   CT   _CA3    26     1.45322   122.98867   176.92165
   31    30 S   HC   HA31    27     1.09558   107.62479   -61.08265
   32    30 S   HC   HA32    28     1.09562   107.82040    55.28807
   33    29 S   CT   _C12    36     1.83690   101.90524   -55.99267
   34    33 S   HC   _H8_    37     1.09331   108.24535    53.64188
   35    30 S   CO3  _C3_    29     1.52907   114.24811   177.20369
   36    35 S   O2Z  _O31    30     1.26344   116.09225    -0.13270
   37    35 S   O2Z  _O32    31     1.26445   114.39449   179.90721
   38    33 S   CT   _C13    38     1.52041   112.05966   -72.03524
   39    38 S   HC   _H9_    39     1.09350   115.16005    33.04392
   40    38 S   CT   _C14    40     1.53065   104.73817   -92.55278
   41    40 S   HC   _H10    41     1.09600   111.44107  -130.74380
   42    38 S   OH   _O43    81     1.43200   107.51481   151.43751
   43    42 S   HO   _H22    82     0.97267   107.42964   177.85753
   44    40 S   OS   _O42    42     1.43909   107.38270   -13.32745
   45    40 S   CT   _C15    77     1.52105   113.35737   105.82745
   46    45 S   HC   _H19    78     1.09422   111.71860   -61.05821
   47    45 S   HC   _H20    79     1.09553   110.15389  -179.01842
   48    45 S   HC   _H21    80     1.09407   111.16648    60.68206
   49    33 S   CT   _C11    43     1.53567   113.43426   173.82981
   50    49 S   HC   _H7_    44     1.09850   109.36494  -161.28292
   51    49 S   CT   _C10    45     1.52315   116.47092   -37.18525
   52    51 S   HC   _H17    46     1.09382   111.00735    73.90940
   53    51 S   HC   _H18    47     1.09348   110.19366   -48.08458
   54    51 S   OS   _O41    48     1.42702   109.90753  -167.92777
   55    54 S   P2   _P2_    49     1.63683   117.69198   166.37959
   56    55 S   O2Z  _O40    50     1.51416   108.79264   -55.77597
   57    55 S   O2Z  _O39    51     1.51169   108.49870   171.09724
   58    55 S   OS   _O38    52     1.63178    99.08433    57.95155
   59    58 S   CT   _C7_    53     1.42098   118.83515  -169.06870
   60    59 S   HC   _H5_    54     1.09512   110.57264    13.53982
   61    59 S   CT   _C6_    55     1.51306   109.34550  -111.94076
   62    61 S   HC   _H4_    56     1.09443   113.82191    39.18562
   63    61 S   CT   _C5_    57     1.52775   103.47512   -84.09566
   64    63 S   HC   _H3_    58     1.09561   111.63549  -140.32680
   65    61 S   OH   _O44    75     1.42754   108.45242   159.79351
   66    65 S   HO   _H23    76     0.97245   107.34402   178.45668
   67    63 S   OS   _O33    59     1.44001   107.11843   -22.81886
   68    63 S   CT   _C4_    71     1.52260   113.27898    95.89365
   69    68 S   HC   _H11    72     1.09459   111.81256   -61.02795
   70    68 S   HC   _H12    73     1.09555   110.09415  -178.95526
   71    68 S   HC   _H13    74     1.09405   111.16530    60.80018
   72    59 S   CT   _C8_    60     1.52626   110.33974   136.32025
   73    72 S   HC   _H6_    61     1.09722   110.15324  -161.88491
   74    72 S   CT   _C9_    62     1.52426   114.73436   -36.56797
   75    74 S   HC   _H14    63     1.09431   110.93745    73.66988
   76    74 S   HC   _H15    64     1.09412   110.62076   -48.16190
   77    74 S   OS   _O34    65     1.42499   108.83090  -166.41528
   78    77 S   P2   _P1_    66     1.63261   119.48663  -160.26640
   79    78 S   O2Z  _O37    67     1.51157   108.60124  -169.07187
   80    78 S   O2Z  _O35    68     1.51184   109.38666    57.36165
   81    78 S   OS   _O36    69     1.63022    99.58842   -56.28844
   82    81 S   HO   _H16    70     0.98440   116.18970   -69.60028
  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
  15   8   2   1   1  13   7  11   7   4   1  10   4   2   1   1
   6   4   7   3   2   5   7   3   2  10  15   8  13   7  11   7
   4   1  10   4   2   1   1   6   4   7   3   2   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    49    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    44    49    50    51    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    49    50    51    52    53    54    45    42    43  
   38    39    40    44    49    50    51    42  
   36    37  
   37  
    0  
   39    40    41    44    49    50    51    45    46    47    48    42    43  
   40    41    44    49    45    42    43  
   41    44    49    50    51    45    46    47    48    42    43  
   44    49    45    46    47    48    42  
   43    44    45    49  
    0  
   49    50    51    52    53    54    45    46    47    48  
   46    47    48    49  
   47    48  
   48  
    0  
   50    51    52    53    54    55  
   51    52    53    54  
   52    53    54    55    56    57    58  
   53    54    55  
   54    55  
   55    56    57    58    59  
   56    57    58    59    60    61    72  
   57    58    59  
   58    59  
   59    60    61    62    63    67    72    73    74    65  
   60    61    62    63    64    67    72    73    74    75    76    77    68    65    66  
   61    62    63    67    72    73    74    65  
   62    63    64    67    72    73    74    68    69    70    71    65    66  
   63    64    67    72    68    65    66  
   64    67    72    73    74    68    69    70    71    65    66  
   67    72    68    69    70    71    65  
   66    67    68    72  
    0  
   72    73    74    75    76    77    68    69    70    71  
   69    70    71    72  
   70    71  
   71  
    0  
   73    74    75    76    77    78  
   74    75    76    77  
   75    76    77    78    79    80    81  
   76    77    78  
   77    78  
   78    79    80    81    82  
   79    80    81    82  
   80    81    82  
   81    82  
   82  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   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   0.205000   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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   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   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   0.080000   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   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.7400   0.2000   1.760000   2.1070   1.8700   0.005000000   0.000000000
   56   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   57   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   58   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   59   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   67   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   68   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660   0.080000   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   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   79   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   80   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   81   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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    49   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    44   320.000  1.410
   40    45   268.000  1.529
   44    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   320.000  1.410
   54    55   230.000  1.697
   55    56   525.000  1.480
   55    57   525.000  1.480
   55    58   230.000  1.697
   58    59   320.000  1.410
   59    60   340.000  1.090
   59    61   268.000  1.529
   59    72   268.000  1.529
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   320.000  1.410
   63    64   340.000  1.090
   63    67   320.000  1.410
   63    68   268.000  1.529
   67    72   320.000  1.410
   72    73   340.000  1.090
   72    74   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   320.000  1.410
   77    78   230.000  1.697
   78    79   525.000  1.480
   78    80   525.000  1.480
   78    81   230.000  1.697
   81    82   553.000  0.945
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   65    66   553.000  0.945
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
   42    43   553.000  0.945
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    49    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    49    44    50.00000  109.50000
   33    49    50    37.50000  110.70000
   33    49    51    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    44    50.00000  109.50000
   38    40    45    58.35000  112.70000
   38    42    43    55.00000  108.50000
   40    38    39    37.50000  110.70000
   40    44    49    60.00000  109.50000
   40    45    46    37.50000  110.70000
   40    45    47    37.50000  110.70000
   40    45    48    37.50000  110.70000
   44    40    41    35.00000  109.50000
   44    49    50    35.00000  109.50000
   44    49    51    50.00000  109.50000
   49    33    34    37.50000  110.70000
   49    33    38    58.35000  112.70000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    54    50.00000  109.50000
   51    49    50    37.50000  110.70000
   51    54    55   100.00000  120.50000
   53    51    52    33.00000  107.80000
   54    51    52    35.00000  109.50000
   54    51    53    35.00000  109.50000
   54    55    56   100.00000  108.23000
   54    55    57   100.00000  108.23000
   54    55    58    45.00000  102.60000
   55    58    59   100.00000  120.50000
   57    55    56   140.00000  119.90000
   58    55    56   100.00000  108.23000
   58    55    57   100.00000  108.23000
   58    59    60    35.00000  109.50000
   58    59    61    50.00000  109.50000
   58    59    72    50.00000  109.50000
   59    61    62    37.50000  110.70000
   59    61    63    58.35000  112.70000
   59    61    65    50.00000  109.50000
   59    72    67    50.00000  109.50000
   59    72    73    37.50000  110.70000
   59    72    74    58.35000  112.70000
   61    59    60    37.50000  110.70000
   61    63    64    37.50000  110.70000
   61    63    67    50.00000  109.50000
   61    63    68    58.35000  112.70000
   61    65    66    55.00000  108.50000
   63    61    62    37.50000  110.70000
   63    67    72    60.00000  109.50000
   63    68    69    37.50000  110.70000
   63    68    70    37.50000  110.70000
   63    68    71    37.50000  110.70000
   67    63    64    35.00000  109.50000
   67    72    73    35.00000  109.50000
   67    72    74    50.00000  109.50000
   72    59    60    37.50000  110.70000
   72    59    61    58.35000  112.70000
   72    74    75    37.50000  110.70000
   72    74    76    37.50000  110.70000
   72    74    77    50.00000  109.50000
   74    72    73    37.50000  110.70000
   74    77    78   100.00000  120.50000
   76    74    75    33.00000  107.80000
   77    74    75    35.00000  109.50000
   77    74    76    35.00000  109.50000
   77    78    79   100.00000  108.23000
   77    78    80   100.00000  108.23000
   77    78    81    45.00000  102.60000
   78    81    82    45.00000  108.50000
   80    78    79   140.00000  119.90000
   81    78    79   100.00000  108.23000
   81    78    80   100.00000  108.23000
   68    63    64    37.50000  110.70000
   68    63    67    50.00000  109.50000
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   65    61    62    35.00000  109.50000
   65    61    63    50.00000  109.50000
   45    40    41    37.50000  110.70000
   45    40    44    50.00000  109.50000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
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    49   0.01700  1.0 1.0
   24    29    33    49  -0.23550 -1.0 2.0
   24    29    33    49   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    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    49    44   0.56750  1.0 1.0
   29    33    49    44  -0.07550 -1.0 2.0
   29    33    49    44   0.20000  1.0 3.0
   29    33    49    50   0.15000  1.0 3.0
   29    33    49    51   0.44750  1.0 1.0
   29    33    49    51  -0.17800 -1.0 2.0
   29    33    49    51   0.20200  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38   -40    44   0.62750  1.0 1.0
   33    38   -40    44  -0.30950 -1.0 2.0
   33    38   -40    44   0.27300  1.0 3.0
   33    38    40    45   0.56750  1.0 1.0
   33    38    40    45  -0.07550 -1.0 2.0
   33    38    40    45   0.20000  1.0 3.0
   33    38    42    43  -0.11600  1.0 1.0
   33    38    42    43  -0.09450 -1.0 2.0
   33    38    42    43   0.21250  1.0 3.0
   33    49    51    52   0.15000  1.0 3.0
   33    49    51    53   0.15000  1.0 3.0
   33    49    51    54   0.62750  1.0 1.0
   33    49    51    54  -0.30950 -1.0 2.0
   33    49    51    54   0.27300  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    49    44   0.23400  1.0 3.0
   34    33    49    50   0.15000  1.0 3.0
   34    33    49    51   0.15000  1.0 3.0
   38    33   -49    44   0.62750  1.0 1.0
   38    33   -49    44  -0.30950 -1.0 2.0
   38    33   -49    44   0.27300  1.0 3.0
   38    33    49    50   0.15000  1.0 3.0
   38    33    49    51   0.56750  1.0 1.0
   38    33    49    51  -0.07550 -1.0 2.0
   38    33    49    51   0.20000  1.0 3.0
   38    40   -44    49   0.06250  1.0 1.0
   38    40   -44    49  -0.01100 -1.0 2.0
   38    40   -44    49   0.28050  1.0 3.0
   38    40    45    46   0.15000  1.0 3.0
   38    40    45    47   0.15000  1.0 3.0
   38    40    45    48   0.15000  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    44   0.23400  1.0 3.0
   39    38    40    45   0.15000  1.0 3.0
   39    38    42    43   0.19450  1.0 3.0
   40    38    42    43  -0.11600  1.0 1.0
   40    38    42    43  -0.09450 -1.0 2.0
   40    38    42    43   0.21250  1.0 3.0
   40    44   -49    33   0.06250  1.0 1.0
   40    44   -49    33  -0.01100 -1.0 2.0
   40    44   -49    33   0.28050  1.0 3.0
   40    44    49    50   0.37050  1.0 3.0
   40    44    49    51   0.06250  1.0 1.0
   40    44    49    51  -0.01100 -1.0 2.0
   40    44    49    51   0.28050  1.0 3.0
   41    40    44    49   0.37050  1.0 3.0
   41    40    45    46   0.15000  1.0 3.0
   41    40    45    47   0.15000  1.0 3.0
   41    40    45    48   0.15000  1.0 3.0
   44    40    45    46   0.23400  1.0 3.0
   44    40    45    47   0.23400  1.0 3.0
   44    40    45    48   0.23400  1.0 3.0
   44    49    51    52   0.23400  1.0 3.0
   44    49    51    53   0.23400  1.0 3.0
   44    49    51    54   1.11900  1.0 1.0
   44    49    51    54  -1.16350 -1.0 2.0
   44    49    51    54  -0.34150  1.0 3.0
   49    33    38    39   0.15000  1.0 3.0
   49    33   -38    40   0.56750  1.0 1.0
   49    33   -38    40  -0.07550 -1.0 2.0
   49    33   -38    40   0.20000  1.0 3.0
   49    33    38    42   0.86500  1.0 1.0
   49    33    38    42  -0.17500 -1.0 2.0
   49    33    38    42   0.20800  1.0 3.0
   49    51    54    55  -2.65550  1.0 1.0
   49    51    54    55  -0.22350 -1.0 2.0
   49    51    54    55   0.24150  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   0.23400  1.0 3.0
   51    54    55    56   0.00000  1.0 1.0
   51    54    55    57   0.00000  1.0 1.0
   51    54    55    58   0.05050  1.0 1.0
   51    54    55    58  -1.30700 -1.0 2.0
   51    54    55    58   0.91550  1.0 3.0
   52    51    54    55   0.03000  1.0 3.0
   53    51    54    55   0.03000  1.0 3.0
   54    55    58    59   0.05050  1.0 1.0
   54    55    58    59  -1.30700 -1.0 2.0
   54    55    58    59   0.91550  1.0 3.0
   55    58    59    60   0.03000  1.0 3.0
   55    58    59    61  -2.65550  1.0 1.0
   55    58    59    61  -0.22350 -1.0 2.0
   55    58    59    61   0.24150  1.0 3.0
   55    58    59    72  -2.65550  1.0 1.0
   55    58    59    72  -0.22350 -1.0 2.0
   55    58    59    72   0.24150  1.0 3.0
   56    55    58    59   0.00000  1.0 1.0
   57    55    58    59   0.00000  1.0 1.0
   58    59    61    62   0.23400  1.0 3.0
   58    59    61    63   0.62750  1.0 1.0
   58    59    61    63  -0.30950 -1.0 2.0
   58    59    61    63   0.27300  1.0 3.0
   58    59    61    65   3.69350  1.0 1.0
   58    59    61    65  -1.82950 -1.0 2.0
   58    59    72    67   1.11900  1.0 1.0
   58    59    72    67  -1.16350 -1.0 2.0
   58    59    72    67  -0.34150  1.0 3.0
   58    59    72    73   0.23400  1.0 3.0
   58    59    72    74   0.62750  1.0 1.0
   58    59    72    74  -0.30950 -1.0 2.0
   58    59    72    74   0.27300  1.0 3.0
   59    61    63    64   0.15000  1.0 3.0
   59    61   -63    67   0.62750  1.0 1.0
   59    61   -63    67  -0.30950 -1.0 2.0
   59    61   -63    67   0.27300  1.0 3.0
   59    61    63    68   0.56750  1.0 1.0
   59    61    63    68  -0.07550 -1.0 2.0
   59    61    63    68   0.20000  1.0 3.0
   59    61    65    66  -0.11600  1.0 1.0
   59    61    65    66  -0.09450 -1.0 2.0
   59    61    65    66   0.21250  1.0 3.0
   59    72    74    75   0.15000  1.0 3.0
   59    72    74    76   0.15000  1.0 3.0
   59    72    74    77   0.62750  1.0 1.0
   59    72    74    77  -0.30950 -1.0 2.0
   59    72    74    77   0.27300  1.0 3.0
   60    59    61    62   0.15000  1.0 3.0
   60    59    61    63   0.15000  1.0 3.0
   60    59    61    65   0.23400  1.0 3.0
   60    59    72    67   0.23400  1.0 3.0
   60    59    72    73   0.15000  1.0 3.0
   60    59    72    74   0.15000  1.0 3.0
   61    59   -72    67   0.62750  1.0 1.0
   61    59   -72    67  -0.30950 -1.0 2.0
   61    59   -72    67   0.27300  1.0 3.0
   61    59    72    73   0.15000  1.0 3.0
   61    59    72    74   0.56750  1.0 1.0
   61    59    72    74  -0.07550 -1.0 2.0
   61    59    72    74   0.20000  1.0 3.0
   61    63   -67    72   0.06250  1.0 1.0
   61    63   -67    72  -0.01100 -1.0 2.0
   61    63   -67    72   0.28050  1.0 3.0
   61    63    68    69   0.15000  1.0 3.0
   61    63    68    70   0.15000  1.0 3.0
   61    63    68    71   0.15000  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    67   0.23400  1.0 3.0
   62    61    63    68   0.15000  1.0 3.0
   62    61    65    66   0.19450  1.0 3.0
   63    61    65    66  -0.11600  1.0 1.0
   63    61    65    66  -0.09450 -1.0 2.0
   63    61    65    66   0.21250  1.0 3.0
   63    67   -72    59   0.06250  1.0 1.0
   63    67   -72    59  -0.01100 -1.0 2.0
   63    67   -72    59   0.28050  1.0 3.0
   63    67    72    73   0.37050  1.0 3.0
   63    67    72    74   0.06250  1.0 1.0
   63    67    72    74  -0.01100 -1.0 2.0
   63    67    72    74   0.28050  1.0 3.0
   64    63    67    72   0.37050  1.0 3.0
   64    63    68    69   0.15000  1.0 3.0
   64    63    68    70   0.15000  1.0 3.0
   64    63    68    71   0.15000  1.0 3.0
   67    63    68    69   0.23400  1.0 3.0
   67    63    68    70   0.23400  1.0 3.0
   67    63    68    71   0.23400  1.0 3.0
   67    72    74    75   0.23400  1.0 3.0
   67    72    74    76   0.23400  1.0 3.0
   67    72    74    77   1.11900  1.0 1.0
   67    72    74    77  -1.16350 -1.0 2.0
   67    72    74    77  -0.34150  1.0 3.0
   72    59    61    62   0.15000  1.0 3.0
   72    59   -61    63   0.56750  1.0 1.0
   72    59   -61    63  -0.07550 -1.0 2.0
   72    59   -61    63   0.20000  1.0 3.0
   72    59    61    65   0.86500  1.0 1.0
   72    59    61    65  -0.17500 -1.0 2.0
   72    59    61    65   0.20800  1.0 3.0
   72    74    77    78  -2.65550  1.0 1.0
   72    74    77    78  -0.22350 -1.0 2.0
   72    74    77    78   0.24150  1.0 3.0
   73    72    74    75   0.15000  1.0 3.0
   73    72    74    76   0.15000  1.0 3.0
   73    72    74    77   0.23400  1.0 3.0
   74    77    78    79   0.00000  1.0 1.0
   74    77    78    80   0.00000  1.0 1.0
   74    77    78    81   0.05050  1.0 1.0
   74    77    78    81  -1.30700 -1.0 2.0
   74    77    78    81   0.91550  1.0 3.0
   75    74    77    78   0.03000  1.0 3.0
   76    74    77    78   0.03000  1.0 3.0
   77    78    81    82   0.00000  1.0 1.0
   79    78    81    82   0.00000  1.0 1.0
   80    78    81    82   0.00000  1.0 1.0
   68    63    67    72   0.06250  1.0 1.0
   68    63    67    72  -0.01100 -1.0 2.0
   68    63    67    72   0.28050  1.0 3.0
   65    61    63    64   0.23400  1.0 3.0
   65    61    63    67   3.69350  1.0 1.0
   65    61    63    67  -1.82950 -1.0 2.0
   65    61    63    68   0.86500  1.0 1.0
   65    61    63    68  -0.17500 -1.0 2.0
   65    61    63    68   0.20800  1.0 3.0
   45    40    44    49   0.06250  1.0 1.0
   45    40    44    49  -0.01100 -1.0 2.0
   45    40    44    49   0.28050  1.0 3.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    44   3.69350  1.0 1.0
   42    38    40    44  -1.82950 -1.0 2.0
   42    38    40    45   0.86500  1.0 1.0
   42    38    40    45  -0.17500 -1.0 2.0
   42    38    40    45   0.20800  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
END
