* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    154    235     448
    1     0 S   NP   _N1_     1    31.88964   100.54312   -20.04602
    2     1 S   H    _HN1     2     1.02731    78.49258   122.33791
    3     1 S   H    _H1_     3     1.03476   169.83198  -109.64644
    4     1 S   H    _H2_     4     1.02853    62.14781  -120.81020
    5     1 S   CT   _CA1     5     1.50160    71.96678     5.52592
    6     5 S   HC   _HA1     6     1.09521   104.94371   126.63783
    7     5 S   CO3  _C1_     7     1.53766   113.29877     5.97737
    8     7 S   O2Z  _O11     8     1.26438   115.07129   -29.12667
    9     7 S   O2Z  _O12     9     1.26244   115.16694   150.37143
   10     5 S   CT   _CB1    10     1.52993   107.36182  -114.84457
   11    10 S   HC   HB11    11     1.09556   109.35990   -39.71825
   12    10 S   HC   HB12    12     1.09837   110.38584    75.82394
   13    10 S   CT   _CG1    13     1.53283   113.09025  -162.32126
   14    13 S   HC   HG11    14     1.09545   110.83337   -96.04254
   15    13 S   HC   HG12    15     1.09576   111.75785    23.37115
   16    13 S   C    _CD1    16     1.51466   109.45974   143.72709
   17    16 S   O    _OE1    17     1.22795   122.08044    94.95462
   18    16 S   N    _N2_    18     1.38492   112.39361   -81.83741
   19    18 S   H    _HN2    19     1.01918   119.18034    -7.30616
   20    18 S   CT1  _CA2    20     1.45989   123.05243   172.64854
   21    20 S   HC   _HA2    21     1.09661   108.68981    33.21916
   22    20 S   C    _C2_    22     1.53288   108.63179   -83.79873
   23    22 S   O    _O2_    23     1.23096   121.19081   151.66515
   24    20 S   CT   _CB2    32     1.53147   111.88906   156.81936
   25    24 S   HC   HB21    33     1.09433   109.54091    62.18309
   26    24 S   HC   HB22    34     1.09558   110.23243   179.90309
   27    22 S   N    _N3_    24     1.38412   114.23043   -35.97646
   28    27 S   H    _HN3    25     1.01589   119.18519     2.19838
   29    24 S   S    _SG2    35     1.82646   111.49424   -59.79727
   30    27 S   CT   _CA3    26     1.45284   123.51561  -177.11473
   31    30 S   HC   HA31    27     1.09557   108.32238   -41.56856
   32    30 S   HC   HA32    28     1.09537   107.20176    74.90342
   33    29 S   CT   _C14    36     1.84827    99.62757   155.54112
   34    30 S   CO3  _C3_    29     1.53075   114.27090  -164.11884
   35    34 S   O2Z  _O31    30     1.26447   116.34881    -7.00370
   36    34 S   O2Z  _O32    31     1.26437   114.43393   172.76351
   37    33 S   CM   _C13    37     1.49888   108.15538   168.45629
   38    37 S   HC   _H15    38     1.08243   124.41739    56.71803
   39    33 S   CM   _C15    57     1.54246   111.81664   -67.06834
   40    37 S   CMA  _C12    39     1.33842   112.07705  -123.90668
   41    40 S   OM   _O39    40     1.25700   134.80224  -179.09713
   42    39 S   CT   _C22    58     1.56459   115.56689   -59.72814
   43    42 S   OM   _O38    59     1.32644   107.68832   103.40501
   44    42 S   HC   _H19    60     1.09928   107.29482   -24.79821
   45    42 S   HC   _H20    61     1.10395   105.17882  -129.51762
   46    40 S   CT   _C11    41     1.51819   107.44257    -0.13706
   47    46 S   CT   _C10    42     1.54301   112.21260  -106.29074
   48    47 S   HC   _H13    43     1.09865   110.27143    41.10745
   49    47 S   HC   _H14    44     1.09884   109.31611   -72.85041
   50    33 S   OS   _O35    79     1.42811   108.07133    57.47402
   51    46 S   CT   _C23    80     1.53575   114.29497   124.77360
   52    51 S   HC   _H21    81     1.09553   111.26146  -166.43887
   53    51 S   HC   _H22    82     1.09496   112.01238    72.07121
   54    51 S   HC   _H23    83     1.09687   110.83498   -49.02011
   55    47 S   CT   _C9_    45     1.54006   115.66402   163.87222
   56    55 S   HC   _H3_    46     1.09655   109.47562    61.62002
   57    55 S   CT   _C18    47     1.54945   115.51876   -61.12780
   58    57 S   HC   _H5_    48     1.09312   111.58753    69.38215
   59    55 S   OS   _O34    65     1.45448   106.43019   179.35502
   60    57 S   CM   _C19    49     1.50205   114.38346  -173.23633
   61    59 S   CO4  _C8_    66     1.35821   117.85520   -88.62356
   62    61 S   O    _O33    67     1.22099   126.99285    -0.14402
   63    60 S   CO4  _C21    50     1.47345   108.77224   145.67627
   64    63 S   O    _O36    51     1.21734   127.16316   170.43037
   65    60 S   CM   _C20    62     1.33672   130.14781   -33.94487
   66    65 S   HC   _H17    63     1.08443   121.33096    -0.63796
   67    65 S   HC   _H18    64     1.08535   121.65537   179.70129
   68    61 S   CM   _C6_    68     1.48481   108.46082  -179.39737
   69    63 S   OS   _O37    52     1.35870   106.83512    -8.50177
   70    68 S   CM   _C5_    69     1.34471   120.48899  -135.44530
   71    70 S   HC   _H9_    70     1.08918   117.82778  -177.74380
   72    68 S   CT   _C7_    75     1.50025   116.93156    46.75915
   73    72 S   HC   _H10    76     1.09487   110.72808   -69.98990
   74    72 S   HC   _H11    77     1.09510   110.41800    50.25108
   75    72 S   HC   _H12    78     1.09521   111.94653   169.87776
   76    57 S   CT   _C17    53     1.52975   114.82998   -57.74864
   77    76 S   HC   _H4_    54     1.09948   109.45351   -38.21327
   78    70 S   CT   _C4_    71     1.49591   128.17442     4.01527
   79    78 S   HC   _H6_    72     1.09402   109.97221  -109.26353
   80    78 S   HC   _H7_    73     1.09505   109.34198   132.21643
   81    78 S   HC   _H8_    74     1.09249   113.50796    12.84956
   82    76 S   CM   _C16    55     1.50971   125.32795    88.33621
   83    82 S   HC   _H16    56     1.09673   106.95779   174.71235
  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
  16   2   1   1  10   5  13  11   4   7   3   2   1  12  15   7
   6   6   4   2   1   1  14   6  14   8   7   9   9   3   8   3
   4   1   1  10   4   9   5   4   2   1   1   3   2   3   2   1
   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    50    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    46    82    39    42    50  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    46    47    76    82    83    39    42    43    44    45    50    51  
   35    36  
   36  
    0  
   38    40    41    46    47    82    39    42    50    51  
   40    41    46    39    50  
   42    43    44    45    50    40    46    57    69    76    77    82    83  
   41    46    47    48    49    55    50    51    52    53    54  
   46    47    50    51  
   43    44    45    50    76    82    83  
   44    45    82  
   45    82  
   82  
   47    48    49    55    56    57    59    50    51    52    53    54  
   48    49    55    56    57    58    60    76    59    61    50    51    52    53    54  
   49    55    56    57    59    50    51  
   55    56    57    59    50    51  
   51    52    53    54    55    82  
   52    53    54    55  
   53    54  
   54  
    0  
   56    57    58    60    63    69    76    77    82    65    59    61    62    68  
   57    58    60    76    59    61  
   58    60    63    64    69    76    77    82    83    65    66    67    59    61  
   60    63    69    76    77    82    65    59  
   61    62    68    70    72    60    76  
   63    64    69    76    77    82    65    66    67  
   62    68    70    71    78    72    73    74    75  
   68    70    72  
   64    69    76    77    82    65    66    67  
   69    76    65  
   66    67    69    76  
   67  
    0  
   70    71    78    79    80    81    72    73    74    75  
   76    77    82    83  
   71    78    79    80    81    72    73    74    75  
   78    79    80    81    72  
   73    74    75    78  
   74    75  
   75  
    0  
   77    82    83  
   82    83  
   79    80    81  
   80    81  
   81  
    0  
   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   0.486900   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   3.5500   0.0760  -0.785200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   42   4.2000   0.3000  -0.140000   1.9750   1.7500   0.005000000  -0.741685710
   43   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   44   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   51   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   60   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   65   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   69   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   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  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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   317.000  1.510
   33    39   317.000  1.510
   33    50   320.000  1.410
   37    38   340.000  1.080
   37    40   465.000  1.376
   40    41   745.000  1.250
   40    46   270.000  1.512
   46    47   268.000  1.529
   46    50   320.000  1.410
   46    51   268.000  1.529
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    55   268.000  1.529
   55    56   340.000  1.090
   55    57   268.000  1.529
   55    59   320.000  1.410
   57    58   340.000  1.090
   57    60   317.000  1.510
   57    76   268.000  1.529
   60    63   320.000  1.462
   60    65   549.000  1.340
   63    64   570.000  1.229
   63    69   214.000  1.327
   69    76   320.000  1.410
   76    77   340.000  1.090
   76    82   317.000  1.510
   82    83   340.000  1.080
   82    39   549.000  1.340
   39    42   317.000  1.510
   42    43   570.000  1.307
   42    44   340.000  1.090
   42    45   340.000  1.090
   65    66   340.000  1.080
   65    67   340.000  1.080
   59    61   214.000  1.327
   61    62   570.000  1.229
   61    68   320.000  1.462
   68    70   549.000  1.340
   68    72   317.000  1.510
   70    71   340.000  1.080
   70    78   317.000  1.510
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   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  112.20000
   29    33    39    75.00000  112.20000
   29    33    50    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    40    70.00000  124.00000
   33    39    82    70.00000  124.00000
   33    39    42    65.00000  117.92700
   33    50    46    60.00000  109.50000
   37    40    41    65.00000  137.10300
   37    40    46    65.00000  122.18000
   40    37    38    40.00000  120.50800
   40    46    47    70.00000  112.02700
   40    46    50    85.00000  110.90400
   40    46    51    70.00000  112.02700
   46    40    41    85.00000  112.85300
   46    47    48    37.50000  110.70000
   46    47    49    37.50000  110.70000
   46    47    55    58.35000  112.70000
   46    51    52    37.50000  110.70000
   46    51    53    37.50000  110.70000
   46    51    54    37.50000  110.70000
   47    55    56    37.50000  110.70000
   47    55    57    58.35000  112.70000
   47    55    59    50.00000  109.50000
   49    47    48    33.00000  107.80000
   55    47    48    37.50000  110.70000
   55    47    49    37.50000  110.70000
   55    57    58    37.50000  110.70000
   55    57    60    70.00000  112.02700
   55    57    76    58.35000  112.70000
   55    59    61    83.00000  116.90000
   57    55    56    37.50000  110.70000
   57    60    63    65.00000  116.34900
   57    60    65    70.00000  124.00000
   57    76    69    50.00000  109.50000
   57    76    77    37.50000  110.70000
   57    76    82    70.00000  112.02700
   60    57    58    35.00000  109.50000
   60    63    64    80.00000  123.72100
   60    63    69    90.00000  111.29400
   60    65    66    35.00000  120.00000
   60    65    67    35.00000  120.00000
   63    69    76    83.00000  116.90000
   69    63    64    83.00000  123.40000
   69    76    77    35.00000  109.50000
   69    76    82    85.00000  110.90400
   76    57    58    37.50000  110.70000
   76    57    60    70.00000  112.02700
   76    82    83    35.00000  117.00000
   76    82    39    70.00000  124.00000
   82    76    77    35.00000  109.50000
   82    39    42    70.00000  124.00000
   39    33    37    70.00000  110.12100
   39    82    83    35.00000  120.00000
   39    42    43    85.00000  110.90400
   39    42    44    35.00000  109.50000
   39    42    45    35.00000  109.50000
   44    42    43    45.00000  125.66300
   45    42    43    45.00000  125.66300
   45    42    44    33.00000  107.80000
   65    60    63    65.00000  118.96000
   67    65    66    35.00000  117.00000
   59    55    56    35.00000  109.50000
   59    55    57    50.00000  109.50000
   59    61    62    83.00000  123.40000
   59    61    68    90.00000  111.29400
   61    68    70    65.00000  118.96000
   61    68    72    65.00000  116.34900
   68    61    62    80.00000  123.72100
   68    70    71    35.00000  120.00000
   68    70    78    70.00000  124.00000
   68    72    73    35.00000  109.50000
   68    72    74    35.00000  109.50000
   68    72    75    35.00000  109.50000
   70    78    79    35.00000  109.50000
   70    78    80    35.00000  109.50000
   70    78    81    35.00000  109.50000
   78    70    71    35.00000  117.00000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   72    68    70    70.00000  124.00000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   50    33    37    85.00000  110.90400
   50    33    39    85.00000  110.90400
   50    46    47    50.00000  109.50000
   51    46    47    58.35000  112.70000
   51    46    50    50.00000  109.50000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  1.0 3.0
   24    29    33    50   0.13850  1.0 1.0
   24    29    33    50  -1.34450 -1.0 2.0
   24    29    33    50   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   0.00000  1.0 1.0
   29    33    37    40   0.42700  1.0 1.0
   29    33    37    40  -0.70350 -1.0 2.0
   29    33    37    40  -0.43150  1.0 3.0
   29    33    39    82   0.42700  1.0 1.0
   29    33    39    82  -0.70350 -1.0 2.0
   29    33    39    82  -0.43150  1.0 3.0
   29    33    39    42   0.30250  1.0 1.0
   29    33    39    42  -0.14950 -1.0 2.0
   29    33    39    42   0.36900  1.0 3.0
   29    33    50    46   0.14700  1.0 1.0
   29    33    50    46  -1.16150 -1.0 2.0
   29    33    50    46   0.48700  1.0 3.0
   33    37    40    41   7.00000 -1.0 2.0
   33    37   -40    46   7.00000 -1.0 2.0
   33    39    42    43   0.09700  1.0 1.0
   33    39    42    43   0.15600 -1.0 2.0
   33    39    42    43  -0.50800  1.0 3.0
   33    39    42    44   0.34800  1.0 3.0
   33    39    42    45   0.34800  1.0 3.0
   37    33    39    82  -0.28300  1.0 1.0
   37    33    39    82   0.26700 -1.0 2.0
   37    33    39    82  -0.63300  1.0 3.0
   37    33    39    42   0.09700  1.0 1.0
   37    33    39    42   0.15600 -1.0 2.0
   37    33    39    42  -0.50800  1.0 3.0
   37    33   -50    46  -0.77900  1.0 1.0
   37    33   -50    46  -0.36900 -1.0 2.0
   37    33   -50    46   0.40400  1.0 3.0
   37    40    46    47   0.09850  1.0 1.0
   37    40    46    47   0.15250 -1.0 2.0
   37    40    46    47  -0.50650  1.0 3.0
   37    40   -46    50   0.39000  1.0 1.0
   37    40   -46    50  -0.05800 -1.0 2.0
   37    40   -46    50  -0.55150  1.0 3.0
   37    40    46    51   0.09850  1.0 1.0
   37    40    46    51   0.15250 -1.0 2.0
   37    40    46    51  -0.50650  1.0 3.0
   38    37    40    41   7.00000 -1.0 2.0
   38    37    40    46   7.00000 -1.0 2.0
   40    46    47    48   0.15000  1.0 3.0
   40    46    47    49   0.15000  1.0 3.0
   40    46    47    55   0.34400  1.0 1.0
   40    46    47    55   0.09450 -1.0 2.0
   40    46    47    55   0.11100  1.0 3.0
   40    46   -50    33  -0.77900  1.0 1.0
   40    46   -50    33  -0.36900 -1.0 2.0
   40    46   -50    33   0.40400  1.0 3.0
   40    46    51    52   0.15000  1.0 3.0
   40    46    51    53   0.15000  1.0 3.0
   40    46    51    54   0.15000  1.0 3.0
   41    40    46    47   0.09700  1.0 1.0
   41    40    46    47   0.15600 -1.0 2.0
   41    40    46    47  -0.50800  1.0 3.0
   41    40    46    50   0.09700  1.0 1.0
   41    40    46    50   0.15600 -1.0 2.0
   41    40    46    50  -0.50800  1.0 3.0
   41    40    46    51   0.09700  1.0 1.0
   41    40    46    51   0.15600 -1.0 2.0
   41    40    46    51  -0.50800  1.0 3.0
   46    47    55    56   0.15000  1.0 3.0
   46    47    55    57   0.56750  1.0 1.0
   46    47    55    57  -0.07550 -1.0 2.0
   46    47    55    57   0.20000  1.0 3.0
   46    47    55    59   0.62750  1.0 1.0
   46    47    55    59  -0.30950 -1.0 2.0
   46    47    55    59   0.27300  1.0 3.0
   47    46    50    33   0.06250  1.0 1.0
   47    46    50    33  -0.01100 -1.0 2.0
   47    46    50    33   0.28050  1.0 3.0
   47    46    51    52   0.15000  1.0 3.0
   47    46    51    53   0.15000  1.0 3.0
   47    46    51    54   0.15000  1.0 3.0
   47    55    57    58   0.15000  1.0 3.0
   47    55    57    60   0.34400  1.0 1.0
   47    55    57    60   0.09450 -1.0 2.0
   47    55    57    60   0.11100  1.0 3.0
   47    55    57    76   0.56750  1.0 1.0
   47    55    57    76  -0.07550 -1.0 2.0
   47    55    57    76   0.20000  1.0 3.0
   47    55    59    61  -0.25900  1.0 1.0
   47    55    59    61  -0.47000 -1.0 2.0
   47    55    59    61   0.11750  1.0 3.0
   48    47    55    56   0.15000  1.0 3.0
   48    47    55    57   0.15000  1.0 3.0
   48    47    55    59   0.23400  1.0 3.0
   49    47    55    56   0.15000  1.0 3.0
   49    47    55    57   0.15000  1.0 3.0
   49    47    55    59   0.23400  1.0 3.0
   55    57    60    63   0.09700  1.0 1.0
   55    57    60    63   0.15600 -1.0 2.0
   55    57    60    63  -0.50800  1.0 3.0
   55    57    60    65   0.09850  1.0 1.0
   55    57    60    65   0.15250 -1.0 2.0
   55    57    60    65  -0.50650  1.0 3.0
   55    57    76    69   0.62750  1.0 1.0
   55    57    76    69  -0.30950 -1.0 2.0
   55    57    76    69   0.27300  1.0 3.0
   55    57    76    77   0.15000  1.0 3.0
   55    57    76    82   0.34400  1.0 1.0
   55    57    76    82   0.09450 -1.0 2.0
   55    57    76    82   0.11100  1.0 3.0
   55    59    61    62   3.00000 -1.0 2.0
   55    59    61    68   2.00000 -1.0 2.0
   56    55    57    58   0.15000  1.0 3.0
   56    55    57    60   0.15000  1.0 3.0
   56    55    57    76   0.15000  1.0 3.0
   56    55    59    61   0.08050  1.0 3.0
   57    55    59    61  -0.25900  1.0 1.0
   57    55    59    61  -0.47000 -1.0 2.0
   57    55    59    61   0.11750  1.0 3.0
   57    60    63    64  -0.64400  1.0 1.0
   57    60    63    64   0.26850 -1.0 2.0
   57    60   -63    69  -0.15000  1.0 1.0
   57    60   -63    69   0.89550 -1.0 2.0
   57    60   -63    69  -0.06900  1.0 3.0
   57    60    65    66   7.00000 -1.0 2.0
   57    60    65    67   7.00000 -1.0 2.0
   57    76    82    83   0.00000  1.0 1.0
   57    76    82    39   0.09850  1.0 1.0
   57    76    82    39   0.15250 -1.0 2.0
   57    76    82    39  -0.50650  1.0 3.0
   58    57    60    63   0.15000  1.0 3.0
   58    57    60    65   0.00000  1.0 1.0
   58    57    76    69   0.23400  1.0 3.0
   58    57    76    77   0.15000  1.0 3.0
   58    57    76    82   0.15000  1.0 3.0
   60    57   -76    69   0.61850  1.0 1.0
   60    57   -76    69  -0.22750 -1.0 2.0
   60    57   -76    69   0.15300  1.0 3.0
   60    57    76    77   0.15000  1.0 3.0
   60    57    76    82   0.31000  1.0 1.0
   60    57    76    82   0.14700 -1.0 2.0
   60    57    76    82   0.07550  1.0 3.0
   60    63   -69    76   2.00000 -1.0 2.0
   63    60    65    66   7.00000 -1.0 2.0
   63    60    65    67   7.00000 -1.0 2.0
   63    69   -76    57  -0.25900  1.0 1.0
   63    69   -76    57  -0.47000 -1.0 2.0
   63    69   -76    57   0.11750  1.0 3.0
   63    69    76    77   0.08050  1.0 3.0
   63    69    76    82  -0.82050  1.0 1.0
   63    69    76    82   0.00600 -1.0 2.0
   63    69    76    82   0.04400  1.0 3.0
   64    63    69    76   3.00000 -1.0 2.0
   69    76    82    83   0.00000  1.0 1.0
   69    76    82    39   0.39000  1.0 1.0
   69    76    82    39  -0.05800 -1.0 2.0
   69    76    82    39  -0.55150  1.0 3.0
   76    57   -60    63   0.09700  1.0 1.0
   76    57   -60    63   0.15600 -1.0 2.0
   76    57   -60    63  -0.50800  1.0 3.0
   76    57    60    65   0.09850  1.0 1.0
   76    57    60    65   0.15250 -1.0 2.0
   76    57    60    65  -0.50650  1.0 3.0
   76    82    39    33   7.00000 -1.0 2.0
   76    82    39    42   7.00000 -1.0 2.0
   77    76    82    83   0.33100  1.0 3.0
   77    76    82    39   0.00000  1.0 1.0
   82    39    42    43   0.39000  1.0 1.0
   82    39    42    43  -0.05800 -1.0 2.0
   82    39    42    43  -0.55150  1.0 3.0
   82    39    42    44   0.00000  1.0 1.0
   82    39    42    45   0.00000  1.0 1.0
   83    82    39    33   7.00000 -1.0 2.0
   83    82    39    42   7.00000 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    40  -0.28300  1.0 1.0
   39    33    37    40   0.26700 -1.0 2.0
   39    33    37    40  -0.63300  1.0 3.0
   39    33    50    46  -0.77900  1.0 1.0
   39    33    50    46  -0.36900 -1.0 2.0
   39    33    50    46   0.40400  1.0 3.0
   65    60    63    64   1.00000 -1.0 2.0
   65    60    63    69  -0.56150  1.0 1.0
   65    60    63    69   2.19150 -1.0 2.0
   59    55    57    58   0.23400  1.0 3.0
   59    55    57    60   0.61850  1.0 1.0
   59    55    57    60  -0.22750 -1.0 2.0
   59    55    57    60   0.15300  1.0 3.0
   59    55    57    76   0.62750  1.0 1.0
   59    55    57    76  -0.30950 -1.0 2.0
   59    55    57    76   0.27300  1.0 3.0
   59    61    68    70  -0.56150  1.0 1.0
   59    61    68    70   2.19150 -1.0 2.0
   59    61    68    72  -0.15000  1.0 1.0
   59    61    68    72   0.89550 -1.0 2.0
   59    61    68    72  -0.06900  1.0 3.0
   61    68    70    71   7.00000 -1.0 2.0
   61    68    70    78   7.00000 -1.0 2.0
   61    68    72    73   0.15000  1.0 3.0
   61    68    72    74   0.15000  1.0 3.0
   61    68    72    75   0.15000  1.0 3.0
   62    61    68    70   1.00000 -1.0 2.0
   62    61    68    72  -0.64400  1.0 1.0
   62    61    68    72   0.26850 -1.0 2.0
   68    70    78    79   0.00000  1.0 1.0
   68    70    78    80   0.00000  1.0 1.0
   68    70    78    81   0.00000  1.0 1.0
   70    68    72    73   0.00000  1.0 1.0
   70    68    72    74   0.00000  1.0 1.0
   70    68    72    75   0.00000  1.0 1.0
   71    70    78    79   0.33100  1.0 3.0
   71    70    78    80   0.33100  1.0 3.0
   71    70    78    81   0.33100  1.0 3.0
   72    68    70    71   7.00000 -1.0 2.0
   72    68    70    78   7.00000 -1.0 2.0
   50    33    37    38   0.00000  1.0 1.0
   50    33   -37    40   0.39000  1.0 1.0
   50    33   -37    40  -0.05800 -1.0 2.0
   50    33   -37    40  -0.55150  1.0 3.0
   50    33    39    82   0.39000  1.0 1.0
   50    33    39    82  -0.05800 -1.0 2.0
   50    33    39    82  -0.55150  1.0 3.0
   50    33    39    42   0.09700  1.0 1.0
   50    33    39    42   0.15600 -1.0 2.0
   50    33    39    42  -0.50800  1.0 3.0
   50    46    47    48   0.23400  1.0 3.0
   50    46    47    49   0.23400  1.0 3.0
   50    46    47    55   0.62750  1.0 1.0
   50    46    47    55  -0.30950 -1.0 2.0
   50    46    47    55   0.27300  1.0 3.0
   50    46    51    52   0.23400  1.0 3.0
   50    46    51    53   0.23400  1.0 3.0
   50    46    51    54   0.23400  1.0 3.0
   51    46    47    48   0.15000  1.0 3.0
   51    46    47    49   0.15000  1.0 3.0
   51    46    47    55   0.56750  1.0 1.0
   51    46    47    55  -0.07550 -1.0 2.0
   51    46    47    55   0.20000  1.0 3.0
   51    46    50    33   0.06250  1.0 1.0
   51    46    50    33  -0.01100 -1.0 2.0
   51    46    50    33   0.28050  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
   33    38    37    40   1.10000 -1.0 2.0
   46    41    40    37   1.10000 -1.0 2.0
   57    63    60    65   1.10000 -1.0 2.0
   60    69    63    64  10.50000 -1.0 2.0
   76    83    82    39   1.10000 -1.0 2.0
   33    42    39    82   1.10000 -1.0 2.0
   66    67    65    60   1.10000 -1.0 2.0
   59    68    61    62  10.50000 -1.0 2.0
   61    72    68    70  15.00000 -1.0 2.0
   78    71    70    68  15.00000 -1.0 2.0
END
