* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    158    249     472
    1     0 S   NP   _N1_     1    30.83860    99.68926   -23.50747
    2     1 S   H    _HN1     2     1.02726    19.49855   -62.69313
    3     1 S   H    _H1_     3     1.02942    96.41227   171.00455
    4     1 S   H    _H2_     4     1.03403   127.79270   -71.62322
    5     1 S   CT   _CA1     5     1.50476   102.65813    58.88568
    6     5 S   HC   _HA1     6     1.09494   104.27361   169.01196
    7     5 S   CO3  _C1_     7     1.54452   111.33950    53.85253
    8     7 S   O2Z  _O11     8     1.26039   116.79672  -136.57317
    9     7 S   O2Z  _O12     9     1.26626   113.86989    43.25249
   10     5 S   CT   _CB1    10     1.53389   106.95663   -73.79307
   11    10 S   HC   HB11    11     1.09803   110.24549   -34.24405
   12    10 S   HC   HB12    12     1.09753   109.23076    82.18599
   13    10 S   CT   _CG1    13     1.53154   113.54031  -156.59772
   14    13 S   HC   HG11    14     1.09678   109.41818  -161.45465
   15    13 S   HC   HG12    15     1.09385   112.15067   -43.30047
   16    13 S   C    _CD1    16     1.51517   110.82614    81.18714
   17    16 S   O    _OE1    17     1.22907   121.54785    75.69017
   18    16 S   N    _N2_    18     1.38175   113.41698  -102.63706
   19    18 S   H    _HN2    19     1.01804   119.26818     1.36214
   20    18 S   CT1  _CA2    20     1.46323   123.27602   178.03616
   21    20 S   HC   _HA2    21     1.09745   109.77593     7.63808
   22    20 S   C    _C2_    22     1.53178   107.00437  -107.98780
   23    22 S   O    _O2_    23     1.22956   122.77944  -128.16420
   24    20 S   CT   _CB2    32     1.53149   111.16887   129.83874
   25    24 S   HC   HB21    33     1.09532   109.43447    54.64504
   26    24 S   HC   HB22    34     1.09497   110.87954   173.69475
   27    22 S   N    _N3_    24     1.38554   113.08646    56.80545
   28    27 S   H    _HN3    25     1.01618   119.60737    -0.88955
   29    24 S   S    _SG2    35     1.82907   110.62378   -66.58753
   30    27 S   CT   _CA3    26     1.45301   122.83562   177.92783
   31    30 S   HC   HA31    27     1.09552   107.31857   -67.67989
   32    30 S   HC   HA32    28     1.09561   108.12947    48.69775
   33    29 S   CT   _C6_    36     1.84269    99.74302   157.33333
   34    33 S   HC   _H4_    37     1.09339   107.15337   -18.60520
   35    30 S   CO3  _C3_    29     1.52851   114.33956   170.68088
   36    35 S   O2Z  _O31    30     1.26440   116.14625    -5.80323
   37    35 S   O2Z  _O32    31     1.26374   114.54518   174.85106
   38    33 S   CM   _C7_    38     1.50964   108.21640    98.71969
   39    38 S   HC   _H10    39     1.08851   116.45987    56.55584
   40    33 S   CT   _C5_    46     1.55121   111.84498  -135.85349
   41    40 S   HC   _H3_    47     1.09949   107.97169   174.73355
   42    38 S   CM   _C8_    40     1.34147   124.82748  -123.34919
   43    40 S   CO4  _C10    48     1.54081   111.69801    59.27888
   44    43 S   O    _O36    49     1.23200   121.70879  -118.70224
   45    40 S   CT   _C4_    81     1.53486   114.82882   -67.11527
   46    45 S   HC   _H7_    82     1.09460   112.11879    60.93584
   47    45 S   HC   _H8_    83     1.09625   110.45382  -179.69804
   48    45 S   HC   _H9_    84     1.09411   111.54918   -60.81949
   49    42 S   CO3  _C9_    41     1.55054   122.28432   180.00000
   50    49 S   O2Z  _O34    42     1.26262   116.77347     0.78210
   51    49 S   O2Z  _O33    43     1.26761   113.91346  -179.34628
   52    42 S   OH   _O35    44     1.38307   121.62812    -0.18345
   53    52 S   HO   _H11    45     0.97610   106.02298   179.60634
   54    43 S   CT   _C11    50     1.52361   116.86415    62.03369
   55    54 S   HC   _H12    51     1.09560   107.87631    55.06550
   56    54 S   HC   _H13    52     1.09140   108.31942   -62.16818
   57    54 S   CT   _C12    53     1.53306   112.64404   176.18689
   58    57 S   HC   _H14    54     1.09576   107.51021   -62.37188
   59    57 S   HC   _H15    55     1.09724   110.09358    53.29040
   60    57 S   CT   _C13    56     1.53835   111.95208   176.21607
   61    60 S   HC   _H5_    57     1.09519   108.47249    41.34902
   62    60 S   CO4  _C21    58     1.54317   112.06871   -77.56981
   63    62 S   O    _O38    59     1.23206   122.65818    11.29857
   64    62 S   CT   _C20    60     1.52564   117.12731  -173.06772
   65    64 S   HC   _H22    61     1.09547   108.62710   167.49334
   66    64 S   HC   _H23    62     1.09509   107.58315   -76.71395
   67    64 S   CT   _C19    63     1.53244   113.05967    46.07891
   68    67 S   HC   _H20    64     1.09713   109.42734    73.25493
   69    67 S   HC   _H21    65     1.09668   109.75252  -171.00623
   70    67 S   CT   _C18    66     1.52661   111.18202   -47.95104
   71    70 S   CO4  _C17    67     1.51830   115.96893   166.94850
   72    71 S   O    _O37    68     1.22400   124.69302    41.76610
   73    70 S   CT   _C22    77     1.53882   111.35744   -70.78991
   74    73 S   HC   _H24    78     1.09318   112.83113    60.06729
   75    73 S   HC   _H25    79     1.09687   110.20373   -59.72577
   76    73 S   HC   _H26    80     1.09520   112.35967  -178.16923
   77    71 S   CT   _C16    69     1.51715   111.47071  -139.74636
   78    77 S   HC   _H18    70     1.09380   108.81848   117.30914
   79    77 S   HC   _H19    71     1.09204   111.08903  -120.32157
   80    77 S   CT   _C15    72     1.53472   103.03732    -0.68785
   81    80 S   HC   _H16    73     1.09421   110.60707   147.67593
   82    80 S   HC   _H17    74     1.09540   111.06448   -92.72288
   83    60 S   CT   _C14    75     1.53148   112.32404   164.05137
   84    83 S   HC   _H6_    76     1.10372   106.81532    64.71030
  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
  15   7   2   1   1  11   4  12   7   5  12   5   4   2   1   1
   4   2   1   1   1   9   5   4  11   5   4  16   7  11   5   9
   5   4  13   5   4  14  13   6   7   3   2   1   7   5   4   4
   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    43    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    49    52    40    41    43    44    54    45    46    47    48  
   38    39    42    40    41    43    45  
   36    37  
   37  
    0  
   39    42    49    50    51    52    53    40    41    43    45  
   42    49    52    40  
   41    43    44    54    55    56    57    45    46    47    48    42  
   43    44    54    45    46    47    48  
   49    50    51    52    53  
   44    54    55    56    57    58    59    60    45    46    47    48  
   54    55    56    57    45  
   46    47    48    54  
   47    48  
   48  
    0  
   50    51    52    53  
   51    52  
   52  
   53  
    0  
   55    56    57    58    59    60    61    62    83  
   56    57    58    59    60  
   57    58    59    60  
   58    59    60    61    62    63    64    70    80    83    84  
   59    60    61    62    83  
   60    61    62    83  
   61    62    63    64    65    66    67    70    71    77    80    81    82    83    84    73  
   62    63    64    70    80    83    84  
   63    64    65    66    67    68    69    70    80    83    84  
   64    65    66    67    83  
   65    66    67    68    69    70    71    83    73  
   66    67    68    69    70  
   67    68    69    70  
   68    69    70    71    72    77    80    83    84    73    74    75    76  
   69    70    71    83    73  
   70    71    83    73  
   71    72    77    78    79    80    81    82    83    84    73    74    75    76  
   72    77    78    79    80    81    82    83    84    73    74    75    76  
   77    78    79    80    83    73  
   74    75    76    77    80    83    84  
   75    76    83  
   76    83  
   83  
   78    79    80    81    82    83    84  
   79    80    81    82    83  
   80    81    82    83  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760  -0.261500   2.0020   1.7750   0.023028004  -0.852763146
   43   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.470000   1.6780   1.4800   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   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   52   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   71   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    40   268.000  1.529
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    49   230.000  1.545
   42    52   510.000  1.338
   49    50   656.000  1.250
   49    51   656.000  1.250
   52    53   553.000  0.945
   40    41   340.000  1.090
   40    43   317.000  1.522
   40    45   268.000  1.529
   43    44   570.000  1.229
   43    54   317.000  1.522
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   268.000  1.529
   60    61   340.000  1.090
   60    62   317.000  1.522
   60    83   268.000  1.529
   62    63   570.000  1.229
   62    64   317.000  1.522
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   268.000  1.529
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   268.000  1.529
   70    71   317.000  1.522
   70    83   268.000  1.529
   70    73   268.000  1.529
   71    72   570.000  1.229
   71    77   317.000  1.522
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   268.000  1.529
   83    84   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   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    40    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    37.50000  110.70000
   33    40    43    63.00000  111.10000
   33    40    45    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    42    49    55.00000  124.75400
   38    42    52    80.00000  121.38400
   42    38    39    35.00000  120.00000
   42    49    50    85.00000  113.83300
   42    49    51    85.00000  113.83300
   42    52    53    70.00000  107.45700
   51    49    50    80.00000  126.00000
   52    42    49    80.00000  119.00000
   40    33    34    37.50000  110.70000
   40    33    38    70.00000  112.02700
   40    43    44    80.00000  120.40000
   40    43    54    70.00000  116.00000
   40    45    46    37.50000  110.70000
   40    45    47    37.50000  110.70000
   40    45    48    37.50000  110.70000
   43    40    41    35.00000  109.50000
   43    54    55    35.00000  109.50000
   43    54    56    35.00000  109.50000
   43    54    57    63.00000  111.10000
   54    43    44    80.00000  120.40000
   54    57    58    37.50000  110.70000
   54    57    59    37.50000  110.70000
   54    57    60    58.35000  112.70000
   56    54    55    33.00000  107.80000
   57    54    55    37.50000  110.70000
   57    54    56    37.50000  110.70000
   57    60    61    37.50000  110.70000
   57    60    62    63.00000  111.10000
   57    60    83    58.35000  112.70000
   59    57    58    33.00000  107.80000
   60    57    58    37.50000  110.70000
   60    57    59    37.50000  110.70000
   60    62    63    80.00000  120.40000
   60    62    64    70.00000  116.00000
   60    83    70    58.35000  112.70000
   60    83    80    58.35000  112.70000
   60    83    84    37.50000  110.70000
   62    60    61    35.00000  109.50000
   62    64    65    35.00000  109.50000
   62    64    66    35.00000  109.50000
   62    64    67    63.00000  111.10000
   64    62    63    80.00000  120.40000
   64    67    68    37.50000  110.70000
   64    67    69    37.50000  110.70000
   64    67    70    58.35000  112.70000
   66    64    65    33.00000  107.80000
   67    64    65    37.50000  110.70000
   67    64    66    37.50000  110.70000
   67    70    71    63.00000  111.10000
   67    70    83    58.35000  112.70000
   67    70    73    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    37.50000  110.70000
   70    67    69    37.50000  110.70000
   70    71    72    80.00000  120.40000
   70    71    77    70.00000  116.00000
   70    83    80    58.35000  112.70000
   70    83    84    37.50000  110.70000
   70    73    74    37.50000  110.70000
   70    73    75    37.50000  110.70000
   70    73    76    37.50000  110.70000
   71    77    78    35.00000  109.50000
   71    77    79    35.00000  109.50000
   71    77    80    63.00000  111.10000
   77    71    72    80.00000  120.40000
   77    80    81    37.50000  110.70000
   77    80    82    37.50000  110.70000
   77    80    83    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    37.50000  110.70000
   80    77    79    37.50000  110.70000
   80    83    84    37.50000  110.70000
   82    80    81    33.00000  107.80000
   83    60    61    37.50000  110.70000
   83    60    62    63.00000  111.10000
   83    70    71    63.00000  111.10000
   83    80    81    37.50000  110.70000
   83    80    82    37.50000  110.70000
   73    70    71    63.00000  111.10000
   73    70    83    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   45    40    41    37.50000  110.70000
   45    40    43    63.00000  111.10000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    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    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.56750  1.0 1.0
   29    33    40    43  -0.07550 -1.0 2.0
   29    33    40    43   0.20000  1.0 3.0
   29    33    40    45   0.44750  1.0 1.0
   29    33    40    45  -0.17800 -1.0 2.0
   29    33    40    45   0.20200  1.0 3.0
   33    38    42    49   7.00000 -1.0 2.0
   33    38    42    52   7.00000 -1.0 2.0
   33    40    43    44   0.30150 -1.0 2.0
   33    40    43    54   0.60050  1.0 1.0
   33    40    43    54   0.05600 -1.0 2.0
   33    40    43    54   0.26150  1.0 3.0
   33    40    45    46   0.15000  1.0 3.0
   33    40    45    47   0.15000  1.0 3.0
   33    40    45    48   0.15000  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    43  -0.11250  1.0 3.0
   34    33    40    45   0.15000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    43  -0.98800  1.0 1.0
   38    33    40    43   0.48800 -1.0 2.0
   38    33    40    43   0.76800  1.0 3.0
   38    33    40    45   0.34400  1.0 1.0
   38    33    40    45   0.09450 -1.0 2.0
   38    33    40    45   0.11100  1.0 3.0
   38    42    49    50  -0.04000 -1.0 2.0
   38    42    49    50  -0.29050  1.0 3.0
   38    42    49    51  -0.04000 -1.0 2.0
   38    42    49    51  -0.29050  1.0 3.0
   38    42    52    53  -0.66100  1.0 1.0
   38    42    52    53   1.20850 -1.0 2.0
   38    42    52    53  -0.36000  1.0 3.0
   39    38    42    49   7.00000 -1.0 2.0
   39    38    42    52   7.00000 -1.0 2.0
   49    42    52    53   2.00000 -1.0 2.0
   52    42    49    50   1.68800 -1.0 2.0
   52    42    49    51   1.68800 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42   0.09850  1.0 1.0
   40    33    38    42   0.15250 -1.0 2.0
   40    33    38    42  -0.50650  1.0 3.0
   40    43    54    55   0.00000  1.0 1.0
   40    43    54    56   0.00000  1.0 1.0
   40    43    54    57   0.60050  1.0 1.0
   40    43    54    57   0.05600 -1.0 2.0
   40    43    54    57   0.26150  1.0 3.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    54   0.00000  1.0 1.0
   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
   43    40    45    46  -0.11250  1.0 3.0
   43    40    45    47  -0.11250  1.0 3.0
   43    40    45    48  -0.11250  1.0 3.0
   43    54    57    58  -0.11250  1.0 3.0
   43    54    57    59  -0.11250  1.0 3.0
   43    54    57    60  -0.95700  1.0 1.0
   43    54    57    60  -0.18200 -1.0 2.0
   43    54    57    60   0.29450  1.0 3.0
   44    43    54    55   0.00000  1.0 1.0
   44    43    54    56   0.00000  1.0 1.0
   44    43    54    57   0.30150 -1.0 2.0
   54    57    60    61   0.15000  1.0 3.0
   54    57    60    62  -0.95700  1.0 1.0
   54    57    60    62  -0.18200 -1.0 2.0
   54    57    60    62   0.29450  1.0 3.0
   54    57    60    83   0.56750  1.0 1.0
   54    57    60    83  -0.07550 -1.0 2.0
   54    57    60    83   0.20000  1.0 3.0
   55    54    57    58   0.15000  1.0 3.0
   55    54    57    59   0.15000  1.0 3.0
   55    54    57    60   0.15000  1.0 3.0
   56    54    57    58   0.15000  1.0 3.0
   56    54    57    59   0.15000  1.0 3.0
   56    54    57    60   0.15000  1.0 3.0
   57    60    62    63   0.30150 -1.0 2.0
   57    60    62    64   0.60050  1.0 1.0
   57    60    62    64   0.05600 -1.0 2.0
   57    60    62    64   0.26150  1.0 3.0
   57    60    83    70   0.56750  1.0 1.0
   57    60    83    70  -0.07550 -1.0 2.0
   57    60    83    70   0.20000  1.0 3.0
   57    60    83    80   0.56750  1.0 1.0
   57    60    83    80  -0.07550 -1.0 2.0
   57    60    83    80   0.20000  1.0 3.0
   57    60    83    84   0.15000  1.0 3.0
   58    57    60    61   0.15000  1.0 3.0
   58    57    60    62  -0.11250  1.0 3.0
   58    57    60    83   0.15000  1.0 3.0
   59    57    60    61   0.15000  1.0 3.0
   59    57    60    62  -0.11250  1.0 3.0
   59    57    60    83   0.15000  1.0 3.0
   60    62    64    65   0.00000  1.0 1.0
   60    62    64    66   0.00000  1.0 1.0
   60    62    64    67   0.60050  1.0 1.0
   60    62    64    67   0.05600 -1.0 2.0
   60    62    64    67   0.26150  1.0 3.0
   61    60    62    63   0.00000  1.0 1.0
   61    60    62    64   0.00000  1.0 1.0
   61    60    83    70   0.15000  1.0 3.0
   61    60    83    80   0.15000  1.0 3.0
   61    60    83    84   0.15000  1.0 3.0
   62    60    83    70  -0.95700  1.0 1.0
   62    60    83    70  -0.18200 -1.0 2.0
   62    60    83    70   0.29450  1.0 3.0
   62    60    83    80  -0.95700  1.0 1.0
   62    60    83    80  -0.18200 -1.0 2.0
   62    60    83    80   0.29450  1.0 3.0
   62    60    83    84  -0.11250  1.0 3.0
   62    64    67    68  -0.11250  1.0 3.0
   62    64    67    69  -0.11250  1.0 3.0
   62    64   -67    70  -0.95700  1.0 1.0
   62    64   -67    70  -0.18200 -1.0 2.0
   62    64   -67    70   0.29450  1.0 3.0
   63    62    64    65   0.00000  1.0 1.0
   63    62    64    66   0.00000  1.0 1.0
   63    62    64    67   0.30150 -1.0 2.0
   64    67    70    71  -0.95700  1.0 1.0
   64    67    70    71  -0.18200 -1.0 2.0
   64    67    70    71   0.29450  1.0 3.0
   64    67    70    83   0.56750  1.0 1.0
   64    67    70    83  -0.07550 -1.0 2.0
   64    67    70    83   0.20000  1.0 3.0
   64    67    70    73   0.56750  1.0 1.0
   64    67    70    73  -0.07550 -1.0 2.0
   64    67    70    73   0.20000  1.0 3.0
   65    64    67    68   0.15000  1.0 3.0
   65    64    67    69   0.15000  1.0 3.0
   65    64    67    70   0.15000  1.0 3.0
   66    64    67    68   0.15000  1.0 3.0
   66    64    67    69   0.15000  1.0 3.0
   66    64    67    70   0.15000  1.0 3.0
   67    70    71    72   0.30150 -1.0 2.0
   67    70    71    77   0.60050  1.0 1.0
   67    70    71    77   0.05600 -1.0 2.0
   67    70    71    77   0.26150  1.0 3.0
   67    70   -83    60   0.56750  1.0 1.0
   67    70   -83    60  -0.07550 -1.0 2.0
   67    70   -83    60   0.20000  1.0 3.0
   67    70    83    80   0.56750  1.0 1.0
   67    70    83    80  -0.07550 -1.0 2.0
   67    70    83    80   0.20000  1.0 3.0
   67    70    83    84   0.15000  1.0 3.0
   67    70    73    74   0.15000  1.0 3.0
   67    70    73    75   0.15000  1.0 3.0
   67    70    73    76   0.15000  1.0 3.0
   68    67    70    71  -0.11250  1.0 3.0
   68    67    70    83   0.15000  1.0 3.0
   68    67    70    73   0.15000  1.0 3.0
   69    67    70    71  -0.11250  1.0 3.0
   69    67    70    83   0.15000  1.0 3.0
   69    67    70    73   0.15000  1.0 3.0
   70    71    77    78   0.00000  1.0 1.0
   70    71    77    79   0.00000  1.0 1.0
   70    71   -77    80   0.60050  1.0 1.0
   70    71   -77    80   0.05600 -1.0 2.0
   70    71   -77    80   0.26150  1.0 3.0
   71    70    83    60  -0.95700  1.0 1.0
   71    70    83    60  -0.18200 -1.0 2.0
   71    70    83    60   0.29450  1.0 3.0
   71    70   -83    80  -0.95700  1.0 1.0
   71    70   -83    80  -0.18200 -1.0 2.0
   71    70   -83    80   0.29450  1.0 3.0
   71    70    83    84  -0.11250  1.0 3.0
   71    70    73    74  -0.11250  1.0 3.0
   71    70    73    75  -0.11250  1.0 3.0
   71    70    73    76  -0.11250  1.0 3.0
   71    77    80    81  -0.11250  1.0 3.0
   71    77    80    82  -0.11250  1.0 3.0
   71    77   -80    83  -0.95700  1.0 1.0
   71    77   -80    83  -0.18200 -1.0 2.0
   71    77   -80    83   0.29450  1.0 3.0
   72    71    77    78   0.00000  1.0 1.0
   72    71    77    79   0.00000  1.0 1.0
   72    71    77    80   0.30150 -1.0 2.0
   77    80    83    60   0.56750  1.0 1.0
   77    80    83    60  -0.07550 -1.0 2.0
   77    80    83    60   0.20000  1.0 3.0
   77    80   -83    70   0.56750  1.0 1.0
   77    80   -83    70  -0.07550 -1.0 2.0
   77    80   -83    70   0.20000  1.0 3.0
   77    80    83    84   0.15000  1.0 3.0
   78    77    80    81   0.15000  1.0 3.0
   78    77    80    82   0.15000  1.0 3.0
   78    77    80    83   0.15000  1.0 3.0
   79    77    80    81   0.15000  1.0 3.0
   79    77    80    82   0.15000  1.0 3.0
   79    77    80    83   0.15000  1.0 3.0
   81    80    83    60   0.15000  1.0 3.0
   81    80    83    70   0.15000  1.0 3.0
   81    80    83    84   0.15000  1.0 3.0
   82    80    83    60   0.15000  1.0 3.0
   82    80    83    70   0.15000  1.0 3.0
   82    80    83    84   0.15000  1.0 3.0
   83    60    62    63   0.30150 -1.0 2.0
   83    60   -62    64   0.60050  1.0 1.0
   83    60   -62    64   0.05600 -1.0 2.0
   83    60   -62    64   0.26150  1.0 3.0
   83    70    71    72   0.30150 -1.0 2.0
   83    70   -71    77   0.60050  1.0 1.0
   83    70   -71    77   0.05600 -1.0 2.0
   83    70   -71    77   0.26150  1.0 3.0
   83    70    73    74   0.15000  1.0 3.0
   83    70    73    75   0.15000  1.0 3.0
   83    70    73    76   0.15000  1.0 3.0
   73    70    71    72   0.30150 -1.0 2.0
   73    70    71    77   0.60050  1.0 1.0
   73    70    71    77   0.05600 -1.0 2.0
   73    70    71    77   0.26150  1.0 3.0
   73    70    83    60   0.56750  1.0 1.0
   73    70    83    60  -0.07550 -1.0 2.0
   73    70    83    60   0.20000  1.0 3.0
   73    70    83    80   0.56750  1.0 1.0
   73    70    83    80  -0.07550 -1.0 2.0
   73    70    83    80   0.20000  1.0 3.0
   73    70    83    84   0.15000  1.0 3.0
   45    40    43    44   0.30150 -1.0 2.0
   45    40    43    54   0.60050  1.0 1.0
   45    40    43    54   0.05600 -1.0 2.0
   45    40    43    54   0.26150  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    39    38    42  15.00000 -1.0 2.0
   49    52    42    38  15.00000 -1.0 2.0
   50    42    49    51  10.50000 -1.0 2.0
   40    54    43    44  10.50000 -1.0 2.0
   60    64    62    63  10.50000 -1.0 2.0
   70    77    71    72  10.50000 -1.0 2.0
END
