* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    158    247     466
    1     0 S   NP   _N1_     1    28.86860    94.04108   -24.82535
    2     1 S   H    _HN1     2     1.02784   112.96805   -93.96091
    3     1 S   H    _H1_     3     1.02951    85.17096    13.95002
    4     1 S   H    _H2_     4     1.02828    22.18201  -174.99653
    5     1 S   CT   _CA1     5     1.50111   123.61435   125.29377
    6     5 S   HC   _HA1     6     1.09573   105.20257    79.62790
    7     5 S   CO3  _C1_     7     1.53791   112.45333   -40.61887
    8     7 S   O2Z  _O11     8     1.26372   115.00659   -42.71878
    9     7 S   O2Z  _O12     9     1.26240   114.94736   136.42974
   10     5 S   CT   _CB1    10     1.53082   107.42490  -162.38411
   11    10 S   HC   HB11    11     1.09832   109.38430   -49.75880
   12    10 S   HC   HB12    12     1.09813   110.44074    66.85011
   13    10 S   CT   _CG1    13     1.52989   112.60260  -170.74294
   14    13 S   HC   HG11    14     1.09583   110.61667   -65.29068
   15    13 S   HC   HG12    15     1.09669   109.80362    53.94086
   16    13 S   C    _CD1    16     1.51798   112.24556   174.39709
   17    16 S   O    _OE1    17     1.22731   123.29586     6.14478
   18    16 S   N    _N2_    18     1.38657   111.65890  -173.97065
   19    18 S   H    _HN2    19     1.01582   118.95044     1.74999
   20    18 S   CT1  _CA2    20     1.46180   123.36838   177.65398
   21    20 S   HC   _HA2    21     1.09747   109.36535     1.75178
   22    20 S   C    _C2_    22     1.53551   108.63914  -113.68111
   23    22 S   O    _O2_    23     1.23057   122.28689  -148.24338
   24    20 S   CT   _CB2    32     1.53436   111.67164   123.72043
   25    24 S   HC   HB21    33     1.09484   109.75845    56.07296
   26    24 S   HC   HB22    34     1.09375   109.62827   174.84125
   27    22 S   N    _N3_    24     1.38328   113.69910    39.23256
   28    27 S   H    _HN3    25     1.01589   119.59265    -3.41501
   29    24 S   S    _SG2    35     1.83044   111.15522   -64.55033
   30    27 S   CT   _CA3    26     1.45286   123.19461   177.08174
   31    30 S   HC   HA31    27     1.09550   107.51610   -64.37267
   32    30 S   HC   HA32    28     1.09557   107.97572    52.06027
   33    29 S   CT   _C17    36     1.87782   101.46461  -165.69574
   34    30 S   CO3  _C3_    29     1.52955   114.08939   174.05172
   35    34 S   O2Z  _O31    30     1.26375   116.06996    -0.67897
   36    34 S   O2Z  _O32    31     1.26429   114.41121   179.38103
   37    33 S   CT   _C16    37     1.57166   105.83826   -68.41521
   38    37 S   HC   _H14    38     1.09818   106.41733    63.65319
   39    37 S   HC   _H15    39     1.09915   108.97039   -50.41967
   40    33 S   CT   _C18    61     1.55051   112.45526   165.95453
   41    40 S   HC   _H4_    62     1.08578   111.12625   142.89744
   42    33 S   OS   _O34    67     1.45441   109.55013    48.49534
   43    37 S   CT   _C15    40     1.57644   121.29450  -175.97304
   44    40 S   CT   _C20    63     1.52162   119.31878    17.72011
   45    44 S   HC   _H16    64     1.09503   112.37582   -66.62327
   46    44 S   HC   _H17    65     1.09640   110.03960   175.27723
   47    44 S   HC   _H18    66     1.09449   111.23151    56.43232
   48    43 S   CM   _C14    41     1.51463   110.14419   -31.76099
   49    48 S   HC   _H13    42     1.08847   113.60359   -64.79938
   50    43 S   CT   _C21    76     1.54636   110.43535    96.19904
   51    50 S   HC   _H19    77     1.09677   110.81799    60.67891
   52    50 S   HC   _H20    78     1.09158   113.49120   -59.23593
   53    50 S   HC   _H21    79     1.09674   111.11451   179.61336
   54    43 S   CT   _C22    80     1.54953   108.33532  -148.53600
   55    54 S   HC   _H22    81     1.09634   111.11047   -58.24233
   56    54 S   HC   _H23    82     1.09676   111.31857  -178.32930
   57    54 S   HC   _H24    83     1.09681   111.72736    61.65677
   58    48 S   CM   _C13    43     1.34080   126.40662   107.53904
   59    58 S   HC   _H12    44     1.08484   121.73220     6.71057
   60    58 S   CO4  _C12    45     1.48431   123.23007  -164.34604
   61    60 S   O    _O33    46     1.22722   120.69633   175.06311
   62    60 S   CM   _C11    47     1.48103   118.46275    -6.10721
   63    62 S   CM   _C10    48     1.34366   123.27644    89.45004
   64    63 S   HC   _H11    49     1.09307   115.40515   174.33493
   65    62 S   CT   _C23    72     1.50150   114.03473   -94.70867
   66    65 S   HC   _H25    73     1.09513   110.48624   -56.07629
   67    65 S   HC   _H26    74     1.09507   112.16408  -176.12601
   68    65 S   HC   _H27    75     1.09497   110.44408    63.86235
   69    63 S   CM   _C8_    50     1.44750   132.88020    -2.64397
   70    69 S   CM   _C9_    51     1.34529   119.59618   138.87402
   71    70 S   HC   _H10    52     1.08310   124.52959    -6.95691
   72    70 S   CT   _C5_    53     1.49399   113.59355   169.19618
   73    72 S   HC   _H3_    54     1.09622   110.07097  -129.79998
   74    72 S   CT   _C6_    55     1.53240   101.72826   -14.04317
   75    74 S   HC   _H8_    56     1.09624   111.41035   146.24333
   76    74 S   HC   _H9_    57     1.09847   108.96318   -96.23229
   77    72 S   CT   _C4_    68     1.52209   112.58148   108.49128
   78    77 S   HC   _H5_    69     1.09381   112.39859   -55.53226
   79    77 S   HC   _H6_    70     1.09508   110.54111  -176.14217
   80    77 S   HC   _H7_    71     1.09567   110.58372    64.56978
   81    69 S   CT   _C7_    58     1.50773   129.29923   -53.77755
   82    81 S   CO4  _C19    59     1.50767   117.68608    85.75753
   83    82 S   O    _O35    60     1.22482   125.00396    36.91305
  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  11   5   4   3
  19   2   1   1  20   7   6  12   8  12  13   6   3   2   1  14
   5   8   3   2   1   4   2   1   1   6   3   9   3   9  12   4
   4   2   1   1  11  12   5  10   8   9   4   3   4   2   1   1
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    40    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    81    82    40    41    44    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    48    69    74    81    82    83    40    41    44    45    46    47    42    50    54  
   35    36  
   36  
    0  
   38    39    43    48    49    58    81    82    40    41    44    42    50    51    52    53    54    55    56    57  
   39    43    48    40    42    50    54  
   43    48    40    42    50    54  
   41    44    45    46    47    42    43    69    74    81    82    83  
   44    45    46    47    42    81    82    83  
   43    44    63    69    70    72    74    75    76    81    82    83  
   48    49    58    59    60    50    51    52    53    54    55    56    57  
   45    46    47    81    82    83  
   46    47    82  
   47    82  
   82  
   49    58    59    60    61    62    50    51    52    53    54    55    56    57  
   58    59    60    50    54  
   51    52    53    54    55    56    57    58  
   52    53    54  
   53    54  
   54  
   55    56    57    58  
   56    57  
   57  
    0  
   59    60    61    62    63    65  
   60    61    62  
   61    62    63    64    69    65    66    67    68  
   62    63    65  
   63    64    69    70    81    65    66    67    68  
   64    69    70    71    72    74    81    82    65    66    67    68  
   69    70    81    65  
   66    67    68    69  
   67    68  
   68  
    0  
   70    71    72    73    74    75    76    81    82    83    77  
   71    72    73    74    75    76    81    82    77    78    79    80  
   72    73    74    81    77  
   73    74    75    76    81    82    77    78    79    80  
   74    75    76    81    77    78    79    80  
   75    76    81    82    83    77    78    79    80  
   76    81    82    77  
   81    82    77  
   78    79    80    81  
   79    80  
   80  
    0  
   82    83  
   83  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.316400   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   0.348900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   49   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   60   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   63   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.317000   1.9750   1.7500   0.005000000  -0.741685710
   82   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   268.000  1.529
   33    40   268.000  1.529
   33    42   320.000  1.410
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    43   268.000  1.529
   43    48   317.000  1.510
   43    50   268.000  1.529
   43    54   268.000  1.529
   48    49   340.000  1.080
   48    58   549.000  1.340
   58    59   340.000  1.080
   58    60   320.000  1.462
   60    61   570.000  1.229
   60    62   320.000  1.462
   62    63   549.000  1.340
   62    65   317.000  1.510
   63    64   340.000  1.080
   63    69   380.000  1.444
   69    70   549.000  1.340
   69    81   317.000  1.510
   70    71   340.000  1.080
   70    72   317.000  1.510
   72    73   340.000  1.090
   72    74   268.000  1.529
   72    77   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    81   268.000  1.529
   81    82   317.000  1.522
   81    42   320.000  1.410
   82    83   570.000  1.229
   82    40   317.000  1.522
   40    41   340.000  1.090
   40    44   268.000  1.529
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    47   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    53   340.000  1.090
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  111.63000
   29    33    40    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    40    82    63.00000  111.10000
   33    40    41    37.50000  110.70000
   33    40    44    58.35000  112.70000
   33    42    81    60.00000  109.50000
   37    43    48    70.00000  112.02700
   37    43    50    58.35000  112.70000
   37    43    54    58.35000  112.70000
   39    37    38    33.00000  107.80000
   43    37    38    37.50000  110.70000
   43    37    39    37.50000  110.70000
   43    48    49    35.00000  117.00000
   43    48    58    70.00000  124.00000
   43    50    51    37.50000  110.70000
   43    50    52    37.50000  110.70000
   43    50    53    37.50000  110.70000
   43    54    55    37.50000  110.70000
   43    54    56    37.50000  110.70000
   43    54    57    37.50000  110.70000
   48    58    59    35.00000  120.00000
   48    58    60    65.00000  118.96000
   58    48    49    35.00000  120.00000
   58    60    61    80.00000  123.72100
   58    60    62    65.00000  118.65900
   60    58    59    40.00000  117.72500
   60    62    63    65.00000  118.96000
   60    62    65    65.00000  116.34900
   62    60    61    80.00000  123.72100
   62    63    64    35.00000  120.00000
   62    63    69    70.00000  123.01800
   62    65    66    35.00000  109.50000
   62    65    67    35.00000  109.50000
   62    65    68    35.00000  109.50000
   63    69    70    70.00000  123.01800
   63    69    81    70.00000  124.00000
   69    63    64    35.00000  120.00000
   69    70    71    35.00000  120.00000
   69    70    72    70.00000  124.00000
   69    81    74    70.00000  112.02700
   69    81    82    70.00000  109.06800
   69    81    42    85.00000  110.90400
   70    72    73    35.00000  109.50000
   70    72    74    70.00000  112.02700
   70    72    77    70.00000  112.02700
   72    70    71    35.00000  117.00000
   72    74    75    37.50000  110.70000
   72    74    76    37.50000  110.70000
   72    74    81    58.35000  112.70000
   72    77    78    37.50000  110.70000
   72    77    79    37.50000  110.70000
   72    77    80    37.50000  110.70000
   74    72    73    37.50000  110.70000
   74    81    82    63.00000  111.10000
   74    81    42    50.00000  109.50000
   76    74    75    33.00000  107.80000
   81    69    70    70.00000  124.00000
   81    74    75    37.50000  110.70000
   81    74    76    37.50000  110.70000
   81    82    83    80.00000  120.40000
   81    82    40    70.00000  116.00000
   82    40    41    35.00000  109.50000
   82    40    44    63.00000  111.10000
   40    33    37    58.35000  112.70000
   40    82    83    80.00000  120.40000
   40    44    45    37.50000  110.70000
   40    44    46    37.50000  110.70000
   40    44    47    37.50000  110.70000
   44    40    41    37.50000  110.70000
   46    44    45    33.00000  107.80000
   47    44    45    33.00000  107.80000
   47    44    46    33.00000  107.80000
   42    33    37    50.00000  109.50000
   42    33    40    50.00000  109.50000
   42    81    82    90.00000  108.74100
   77    72    73    37.50000  110.70000
   77    72    74    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   65    62    63    70.00000  124.00000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   50    43    48    70.00000  112.02700
   52    50    51    33.00000  107.80000
   53    50    51    33.00000  107.80000
   53    50    52    33.00000  107.80000
   54    43    48    70.00000  112.02700
   54    43    50    58.35000  112.70000
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   24    29    33    42   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   0.57400  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    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    40    82   0.56750  1.0 1.0
   29    33    40    82  -0.07550 -1.0 2.0
   29    33    40    82   0.20000  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.44750  1.0 1.0
   29    33    40    44  -0.17800 -1.0 2.0
   29    33    40    44   0.20200  1.0 3.0
   29    33    42    81   0.14700  1.0 1.0
   29    33    42    81  -1.16150 -1.0 2.0
   29    33    42    81   0.48700  1.0 3.0
   33    37    43    48   0.34400  1.0 1.0
   33    37    43    48   0.09450 -1.0 2.0
   33    37    43    48   0.11100  1.0 3.0
   33    37    43    50   0.56750  1.0 1.0
   33    37    43    50  -0.07550 -1.0 2.0
   33    37    43    50   0.20000  1.0 3.0
   33    37    43    54   0.56750  1.0 1.0
   33    37    43    54  -0.07550 -1.0 2.0
   33    37    43    54   0.20000  1.0 3.0
   33    40    44    45   0.15000  1.0 3.0
   33    40    44    46   0.15000  1.0 3.0
   33    40    44    47   0.15000  1.0 3.0
   37    33    40    82  -0.95700  1.0 1.0
   37    33    40    82  -0.18200 -1.0 2.0
   37    33    40    82   0.29450  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    44   0.56750  1.0 1.0
   37    33    40    44  -0.07550 -1.0 2.0
   37    33    40    44   0.20000  1.0 3.0
   37    33    42    81   0.06250  1.0 1.0
   37    33    42    81  -0.01100 -1.0 2.0
   37    33    42    81   0.28050  1.0 3.0
   37    43    48    49   0.00000  1.0 1.0
   37    43    48    58   0.09850  1.0 1.0
   37    43    48    58   0.15250 -1.0 2.0
   37    43    48    58  -0.50650  1.0 3.0
   37    43    50    51   0.15000  1.0 3.0
   37    43    50    52   0.15000  1.0 3.0
   37    43    50    53   0.15000  1.0 3.0
   37    43    54    55   0.15000  1.0 3.0
   37    43    54    56   0.15000  1.0 3.0
   37    43    54    57   0.15000  1.0 3.0
   38    37    43    48   0.15000  1.0 3.0
   38    37    43    50   0.15000  1.0 3.0
   38    37    43    54   0.15000  1.0 3.0
   39    37    43    48   0.15000  1.0 3.0
   39    37    43    50   0.15000  1.0 3.0
   39    37    43    54   0.15000  1.0 3.0
   43    48    58    59   7.00000 -1.0 2.0
   43    48    58    60   7.00000 -1.0 2.0
   48    43    50    51   0.15000  1.0 3.0
   48    43    50    52   0.15000  1.0 3.0
   48    43    50    53   0.15000  1.0 3.0
   48    43    54    55   0.15000  1.0 3.0
   48    43    54    56   0.15000  1.0 3.0
   48    43    54    57   0.15000  1.0 3.0
   48    58    60    61   1.00000 -1.0 2.0
   48    58    60    62  -1.18350  1.0 1.0
   48    58    60    62   1.45950 -1.0 2.0
   49    48    58    59   7.00000 -1.0 2.0
   49    48    58    60   7.00000 -1.0 2.0
   58    60    62    63  -1.18350  1.0 1.0
   58    60    62    63   1.45950 -1.0 2.0
   58    60    62    65   1.50000 -1.0 2.0
   59    58    60    61   0.00000  1.0 1.0
   59    58    60    62   0.93700 -1.0 2.0
   60    62    63    64   7.00000 -1.0 2.0
   60    62    63    69   7.00000 -1.0 2.0
   60    62    65    66   0.15000  1.0 3.0
   60    62    65    67   0.15000  1.0 3.0
   60    62    65    68   0.15000  1.0 3.0
   61    60    62    63   1.00000 -1.0 2.0
   61    60    62    65  -0.64400  1.0 1.0
   61    60    62    65   0.26850 -1.0 2.0
   62    63    69    70   0.28850  1.0 1.0
   62    63    69    70   2.61350 -1.0 2.0
   62    63    69    70   0.78400  1.0 3.0
   62    63    69    81  -0.18600  1.0 3.0
   63    62    65    66   0.00000  1.0 1.0
   63    62    65    67   0.00000  1.0 1.0
   63    62    65    68   0.00000  1.0 1.0
   63    69    70    71   7.00000 -1.0 2.0
   63    69    70    72   7.00000 -1.0 2.0
   63    69    81    74   0.98200  1.0 1.0
   63    69    81    74  -0.11900 -1.0 2.0
   63    69    81    74   0.24250  1.0 3.0
   63    69    81    82  -0.51250  1.0 1.0
   63    69    81    82  -0.88800 -1.0 2.0
   63    69    81    82   0.08850  1.0 3.0
   63    69    81    42   0.39000  1.0 1.0
   63    69    81    42  -0.05800 -1.0 2.0
   63    69    81    42  -0.55150  1.0 3.0
   64    63    69    70  -0.18600  1.0 3.0
   64    63    69    81   0.00000  1.0 1.0
   69    70    72    73   0.00000  1.0 1.0
   69    70   -72    74   0.09850  1.0 1.0
   69    70   -72    74   0.15250 -1.0 2.0
   69    70   -72    74  -0.50650  1.0 3.0
   69    70    72    77   0.09850  1.0 1.0
   69    70    72    77   0.15250 -1.0 2.0
   69    70    72    77  -0.50650  1.0 3.0
   69    81    82    83   0.30150 -1.0 2.0
   69    81    82    40   0.65300  1.0 1.0
   69    81    82    40  -0.03850 -1.0 2.0
   69    81    82    40   0.33900  1.0 3.0
   69    81    42    33  -0.77900  1.0 1.0
   69    81    42    33  -0.36900 -1.0 2.0
   69    81    42    33   0.40400  1.0 3.0
   70    69   -81    74   0.09850  1.0 1.0
   70    69   -81    74   0.15250 -1.0 2.0
   70    69   -81    74  -0.50650  1.0 3.0
   70    69    81    82  -0.51250  1.0 1.0
   70    69    81    82  -0.88800 -1.0 2.0
   70    69    81    82   0.08850  1.0 3.0
   70    69    81    42   0.39000  1.0 1.0
   70    69    81    42  -0.05800 -1.0 2.0
   70    69    81    42  -0.55150  1.0 3.0
   70    72    74    75   0.15000  1.0 3.0
   70    72    74    76   0.15000  1.0 3.0
   70    72   -74    81   0.34400  1.0 1.0
   70    72   -74    81   0.09450 -1.0 2.0
   70    72   -74    81   0.11100  1.0 3.0
   70    72    77    78   0.15000  1.0 3.0
   70    72    77    79   0.15000  1.0 3.0
   70    72    77    80   0.15000  1.0 3.0
   71    70    72    73   0.33100  1.0 3.0
   71    70    72    74   0.00000  1.0 1.0
   71    70    72    77   0.00000  1.0 1.0
   72    74   -81    69   0.34400  1.0 1.0
   72    74   -81    69   0.09450 -1.0 2.0
   72    74   -81    69   0.11100  1.0 3.0
   72    74    81    82  -0.95700  1.0 1.0
   72    74    81    82  -0.18200 -1.0 2.0
   72    74    81    82   0.29450  1.0 3.0
   72    74    81    42   0.62750  1.0 1.0
   72    74    81    42  -0.30950 -1.0 2.0
   72    74    81    42   0.27300  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    81   0.15000  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.15000  1.0 3.0
   74    72    77    78   0.15000  1.0 3.0
   74    72    77    79   0.15000  1.0 3.0
   74    72    77    80   0.15000  1.0 3.0
   74    81    82    83   0.30150 -1.0 2.0
   74    81    82    40   0.60050  1.0 1.0
   74    81    82    40   0.05600 -1.0 2.0
   74    81    82    40   0.26150  1.0 3.0
   74    81    42    33   0.06250  1.0 1.0
   74    81    42    33  -0.01100 -1.0 2.0
   74    81    42    33   0.28050  1.0 3.0
   75    74    81    69   0.15000  1.0 3.0
   75    74    81    82  -0.11250  1.0 3.0
   75    74    81    42   0.23400  1.0 3.0
   76    74    81    69   0.15000  1.0 3.0
   76    74    81    82  -0.11250  1.0 3.0
   76    74    81    42   0.23400  1.0 3.0
   81    69    70    71   7.00000 -1.0 2.0
   81    69   -70    72   7.00000 -1.0 2.0
   81    82   -40    33   0.60050  1.0 1.0
   81    82   -40    33   0.05600 -1.0 2.0
   81    82   -40    33   0.26150  1.0 3.0
   81    82    40    41   0.00000  1.0 1.0
   81    82    40    44   0.60050  1.0 1.0
   81    82    40    44   0.05600 -1.0 2.0
   81    82    40    44   0.26150  1.0 3.0
   82    81   -42    33  -1.11000  1.0 1.0
   82    81   -42    33   0.50250 -1.0 2.0
   82    81   -42    33   0.47450  1.0 3.0
   82    40    44    45  -0.11250  1.0 3.0
   82    40    44    46  -0.11250  1.0 3.0
   82    40    44    47  -0.11250  1.0 3.0
   83    82    40    33   0.30150 -1.0 2.0
   83    82    40    41   0.00000  1.0 1.0
   83    82    40    44   0.30150 -1.0 2.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    43   0.56750  1.0 1.0
   40    33    37    43  -0.07550 -1.0 2.0
   40    33    37    43   0.20000  1.0 3.0
   40    33   -42    81   0.06250  1.0 1.0
   40    33   -42    81  -0.01100 -1.0 2.0
   40    33   -42    81   0.28050  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    46   0.15000  1.0 3.0
   41    40    44    47   0.15000  1.0 3.0
   42    33    37    38   0.23400  1.0 3.0
   42    33    37    39   0.23400  1.0 3.0
   42    33    37    43   0.62750  1.0 1.0
   42    33    37    43  -0.30950 -1.0 2.0
   42    33    37    43   0.27300  1.0 3.0
   42    33   -40    82  -0.09450  1.0 1.0
   42    33   -40    82  -1.12950 -1.0 2.0
   42    33   -40    82   0.54000  1.0 3.0
   42    33    40    41   0.23400  1.0 3.0
   42    33    40    44   0.62750  1.0 1.0
   42    33    40    44  -0.30950 -1.0 2.0
   42    33    40    44   0.27300  1.0 3.0
   42    81    82    83   0.30150 -1.0 2.0
   42    81   -82    40   0.55300  1.0 1.0
   42    81   -82    40   1.25850 -1.0 2.0
   42    81   -82    40  -0.23600  1.0 3.0
   77    72    74    75   0.15000  1.0 3.0
   77    72    74    76   0.15000  1.0 3.0
   77    72    74    81   0.56750  1.0 1.0
   77    72    74    81  -0.07550 -1.0 2.0
   77    72    74    81   0.20000  1.0 3.0
   65    62    63    64   7.00000 -1.0 2.0
   65    62    63    69   7.00000 -1.0 2.0
   50    43    48    49   0.00000  1.0 1.0
   50    43    48    58   0.09850  1.0 1.0
   50    43    48    58   0.15250 -1.0 2.0
   50    43    48    58  -0.50650  1.0 3.0
   50    43    54    55   0.15000  1.0 3.0
   50    43    54    56   0.15000  1.0 3.0
   50    43    54    57   0.15000  1.0 3.0
   54    43    48    49   0.00000  1.0 1.0
   54    43    48    58   0.09850  1.0 1.0
   54    43    48    58   0.15250 -1.0 2.0
   54    43    48    58  -0.50650  1.0 3.0
   54    43    50    51   0.15000  1.0 3.0
   54    43    50    52   0.15000  1.0 3.0
   54    43    50    53   0.15000  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
   35    30    34    36  10.50000 -1.0 2.0
   43    49    48    58   1.10000 -1.0 2.0
   60    59    58    48   1.10000 -1.0 2.0
   58    62    60    61  10.50000 -1.0 2.0
   60    65    62    63   1.10000 -1.0 2.0
   69    64    63    62   1.10000 -1.0 2.0
   63    81    69    70   1.10000 -1.0 2.0
   72    71    70    69   1.10000 -1.0 2.0
   81    40    82    83  10.50000 -1.0 2.0
END
