* LIGAND DATABASE FILE (OPLS2005)
*
001      88    89    161    244     475
    1     0 S   NP   _N1_     1    28.74013    94.59374   -20.27246
    2     1 S   H    _HN1     2     1.02779    82.16487   -76.67366
    3     1 S   H    _H1_     3     1.02961    94.52707    31.22426
    4     1 S   H    _H2_     4     1.02839    34.53979   145.03484
    5     1 S   CT   _CA1     5     1.50091   143.95313   165.93968
    6     5 S   HC   _HA1     6     1.09569   105.29767    46.71660
    7     5 S   CO3  _C1_     7     1.53837   112.33027   -73.64918
    8     7 S   O2Z  _O11     8     1.26357   115.00477   -45.35421
    9     7 S   O2Z  _O12     9     1.26237   114.93675   133.95554
   10     5 S   CT   _CB1    10     1.53105   107.45821   164.72956
   11    10 S   HC   HB11    11     1.09817   109.53381   -50.24695
   12    10 S   HC   HB12    12     1.09826   110.34521    66.37011
   13    10 S   CT   _CG1    13     1.52980   112.55789  -171.34587
   14    13 S   HC   HG11    14     1.09503   110.31917   -59.44520
   15    13 S   HC   HG12    15     1.09629   110.13054    59.67200
   16    13 S   C    _CD1    16     1.51759   112.26960  -179.94766
   17    16 S   O    _OE1    17     1.22723   123.19625   -10.11686
   18    16 S   N    _N2_    18     1.38607   111.65067   170.34294
   19    18 S   H    _HN2    19     1.01590   119.06610     1.36329
   20    18 S   CT1  _CA2    20     1.46235   123.41178  -178.30615
   21    20 S   HC   _HA2    21     1.09730   109.37599   -12.63535
   22    20 S   C    _C2_    22     1.53442   108.38724  -128.38291
   23    22 S   O    _O2_    23     1.23014   122.25061  -146.45861
   24    20 S   CT   _CB2    32     1.53475   111.30583   109.43511
   25    24 S   HC   HB21    33     1.09556   109.50511    55.92732
   26    24 S   HC   HB22    34     1.09458   110.19760   174.60606
   27    22 S   N    _N3_    24     1.38512   113.37495    40.92614
   28    27 S   H    _HN3    25     1.01526   118.89927    -0.66793
   29    24 S   S    _SG2    35     1.82953   111.59682   -66.04029
   30    27 S   CT   _CA3    26     1.45456   123.52334   175.26323
   31    30 S   HC   HA31    27     1.09517   109.33998    22.27297
   32    30 S   HC   HA32    28     1.09498   107.09033   139.28123
   33    29 S   CT   _C12    36     1.85643   100.58828   149.57643
   34    33 S   HC   _H4_    37     1.09076   103.60673   -40.63518
   35    30 S   CO3  _C3_    29     1.52915   113.06663  -101.28757
   36    35 S   O2Z  _O31    30     1.26409   115.38521   -44.96072
   37    35 S   O2Z  _O32    31     1.26354   114.99873   135.98726
   38    33 S   CT   _C13    38     1.54419   106.96944  -155.79532
   39    38 S   HC   _H17    39     1.10033   110.49266   -37.64501
   40    38 S   HC   _H18    40     1.08896   112.04338  -150.18551
   41    33 S   CT   _C11    62     1.56813   114.18799    77.72134
   42    38 S   CT   _C14    41     1.54300   114.66126    84.98107
   43    42 S   HC   _H5_    42     1.09790   106.69296   -69.58019
   44    41 S   CT   _C23    63     1.53720   112.66178    58.87977
   45    44 S   HC   _H26    64     1.09466   111.74815   -63.08422
   46    44 S   HC   _H27    65     1.09660   110.65735   179.65452
   47    44 S   HC   _H28    66     1.09419   111.91685    59.24104
   48    41 S   OH   _O38    67     1.43501   108.33209   -60.09761
   49    48 S   HO   _H29    68     0.97264   108.27008   178.37936
   50    42 S   CM   _C15    43     1.52316   119.85658    53.20257
   51    42 S   OH   _O37    87     1.43048   108.61298   176.59119
   52    51 S   HO   _H25    88     0.97229   107.51125    60.10357
   53    50 S   CM   _C16    44     1.35074   128.62881    44.48269
   54    53 S   HC   _H19    45     1.09062   117.38213   179.26992
   55    50 S   CT   _C22    83     1.51281   113.04945  -137.14849
   56    55 S   HC   _H22    84     1.09491   110.23404   -56.54856
   57    55 S   HC   _H23    85     1.09506   112.77732  -176.65064
   58    55 S   HC   _H24    86     1.09465   109.98106    63.37660
   59    53 S   CT   _C17    46     1.49877   129.29624     0.58817
   60    59 S   HC   _H6_    47     1.08870   111.12070     8.27185
   61    59 S   CT   _C18    48     1.52988   113.93691  -120.76959
   62    61 S   HC   _H7_    49     1.10111   109.17571   -49.09717
   63    61 S   CM   _C19    50     1.49391    98.10626  -158.14633
   64    61 S   CT   _C9_    57     1.54044   115.21208    71.77561
   65    64 S   HC   _H3_    58     1.09219   107.28632   -62.74066
   66    63 S   CO4  _C21    51     1.48527   106.88675    31.47982
   67    66 S   O    _O35    52     1.21707   127.17497   165.46270
   68    63 S   CM   _C20    54     1.33488   131.47114  -146.84343
   69    68 S   HC   _H20    55     1.08372   121.55864    -0.97558
   70    68 S   HC   _H21    56     1.08549   121.46112   179.06330
   71    64 S   CT   _C10    59     1.54441   115.56464    60.14322
   72    71 S   HC   _H15    60     1.09261   111.59514    -7.92013
   73    71 S   HC   _H16    61     1.09934   108.09468   107.50945
   74    64 S   OS   _O34    69     1.45157   109.55757  -178.45440
   75    59 S   OS   _O36    53     1.44350   109.81489   123.53307
   76    74 S   CO4  _C8_    70     1.35895   117.74443    84.52876
   77    76 S   O    _O33    71     1.22119   127.01280    -1.57756
   78    76 S   CM   _C6_    72     1.48362   108.56069   178.85756
   79    78 S   CM   _C5_    73     1.34462   120.33819  -133.01424
   80    79 S   HC   _H11    74     1.08920   117.84848  -177.76043
   81    78 S   CT   _C7_    79     1.49939   116.93906    49.21854
   82    81 S   HC   _H12    80     1.09474   110.65528   -71.27625
   83    81 S   HC   _H13    81     1.09515   110.44998    48.93843
   84    81 S   HC   _H14    82     1.09520   111.93363   168.59297
   85    79 S   CT   _C4_    75     1.49610   128.11513     3.97734
   86    85 S   HC   _H8_    76     1.09404   109.95441  -109.94345
   87    85 S   HC   _H9_    77     1.09501   109.35394   131.52748
   88    85 S   HC   _H10    78     1.09258   113.51385    12.09954
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  19   8   2   1   1  13   6   5  14  11   5   9   4   3   2   5
   1  12   3   1  13   5   4   2   1   1  12   6  15   8  10  11
   5   5   2   3   1   1   4   2   1   5   1   9   3  10   9   5
   4   2   1   1   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    41    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    42    71    41    44    48  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    42    43    50    64    71    72    73    41    44    45    46    47    48    49    51  
   38    39    40    42    71    41    44    48  
   36    37  
   37  
    0  
   39    40    42    43    50    53    71    41    44    48    55    51    52  
   40    42    43    50    41    51  
   42    43    50    41    51  
   44    45    46    47    48    49    74    42    61    64    65    71    72    73  
   43    50    53    54    59    55    56    57    58    51    52  
   50    53    55    51    52  
   45    46    47    48    49    64    71    72    73  
   46    47    48    71  
   47    48    71  
   48    71  
   49    64    71    72    73  
   71  
   53    54    59    60    61    75    55    56    57    58    51    52  
   52    53    55  
    0  
   54    59    60    61    62    63    66    75    64    55    56    57    58  
   59    60    61    75    55  
   56    57    58    59  
   57    58  
   58  
    0  
   60    61    62    63    66    67    75    68    64    65    71    74  
   61    62    63    66    75    64  
   62    63    66    67    75    68    69    70    64    65    71    72    73    74    76  
   63    66    75    68    64    65    71    74  
   66    67    75    68    69    70    64    65    71    74  
   65    71    72    73    74    76    77    78    66    68    75  
   71    72    73    74    76  
   67    75    68    69    70  
   75    68  
   69    70    75  
   70  
    0  
   72    73    74    76  
   73    74  
   74  
   76    77    78    79    81  
    0  
   77    78    79    80    85    81    82    83    84  
   78    79    81  
   79    80    85    86    87    88    81    82    83    84  
   80    85    86    87    88    81    82    83    84  
   85    86    87    88    81  
   82    83    84    85  
   83    84  
   84  
    0  
   86    87    88  
   87    88  
   88  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   49   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   50   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   54   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   61   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   64   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   67   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   68   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   75   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   77   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   78   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   79   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   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   268.000  1.529
   33    41   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    42   268.000  1.529
   42    43   340.000  1.090
   42    50   317.000  1.510
   42    51   320.000  1.410
   50    53   549.000  1.340
   50    55   317.000  1.510
   53    54   340.000  1.080
   53    59   317.000  1.510
   59    60   340.000  1.090
   59    61   268.000  1.529
   59    75   320.000  1.410
   61    62   340.000  1.090
   61    63   317.000  1.510
   61    64   268.000  1.529
   63    66   320.000  1.462
   63    68   549.000  1.340
   66    67   570.000  1.229
   66    75   214.000  1.327
   68    69   340.000  1.080
   68    70   340.000  1.080
   64    65   340.000  1.090
   64    71   268.000  1.529
   64    74   320.000  1.410
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    41   268.000  1.529
   41    44   268.000  1.529
   41    48   320.000  1.410
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    47   340.000  1.090
   48    49   553.000  0.945
   74    76   214.000  1.327
   76    77   570.000  1.229
   76    78   320.000  1.462
   78    79   549.000  1.340
   78    81   317.000  1.510
   79    80   340.000  1.080
   79    85   317.000  1.510
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    88   340.000  1.090
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   51    52   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    41    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    42    58.35000  112.70000
   33    41    71    58.35000  112.70000
   33    41    44    58.35000  112.70000
   33    41    48    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    42    43    37.50000  110.70000
   38    42    50    70.00000  112.02700
   38    42    51    50.00000  109.50000
   40    38    39    33.00000  107.80000
   42    38    39    37.50000  110.70000
   42    38    40    37.50000  110.70000
   42    50    53    70.00000  124.00000
   42    50    55    65.00000  117.92700
   42    51    52    55.00000  108.50000
   50    42    43    35.00000  109.50000
   50    53    54    35.00000  120.00000
   50    53    59    70.00000  124.00000
   50    55    56    35.00000  109.50000
   50    55    57    35.00000  109.50000
   50    55    58    35.00000  109.50000
   53    59    60    35.00000  109.50000
   53    59    61    70.00000  112.02700
   53    59    75    85.00000  110.90400
   59    53    54    35.00000  117.00000
   59    61    62    37.50000  110.70000
   59    61    63    70.00000  112.02700
   59    61    64    58.35000  112.70000
   59    75    66    83.00000  116.90000
   61    59    60    37.50000  110.70000
   61    63    66    65.00000  116.34900
   61    63    68    70.00000  124.00000
   61    64    65    37.50000  110.70000
   61    64    71    58.35000  112.70000
   61    64    74    50.00000  109.50000
   63    61    62    35.00000  109.50000
   63    66    67    80.00000  123.72100
   63    66    75    90.00000  111.29400
   63    68    69    35.00000  120.00000
   63    68    70    35.00000  120.00000
   75    59    60    35.00000  109.50000
   75    59    61    50.00000  109.50000
   75    66    67    83.00000  123.40000
   68    63    66    65.00000  118.96000
   70    68    69    35.00000  117.00000
   64    61    62    37.50000  110.70000
   64    61    63    70.00000  112.02700
   64    71    72    37.50000  110.70000
   64    71    73    37.50000  110.70000
   64    71    41    58.35000  112.70000
   64    74    76    83.00000  116.90000
   71    64    65    37.50000  110.70000
   71    41    44    58.35000  112.70000
   71    41    48    50.00000  109.50000
   73    71    72    33.00000  107.80000
   41    33    34    37.50000  110.70000
   41    33    38    58.35000  112.70000
   41    71    72    37.50000  110.70000
   41    71    73    37.50000  110.70000
   41    44    45    37.50000  110.70000
   41    44    46    37.50000  110.70000
   41    44    47    37.50000  110.70000
   41    48    49    55.00000  108.50000
   46    44    45    33.00000  107.80000
   47    44    45    33.00000  107.80000
   47    44    46    33.00000  107.80000
   48    41    44    50.00000  109.50000
   74    64    65    35.00000  109.50000
   74    64    71    50.00000  109.50000
   74    76    77    83.00000  123.40000
   74    76    78    90.00000  111.29400
   76    78    79    65.00000  118.96000
   76    78    81    65.00000  116.34900
   78    76    77    80.00000  123.72100
   78    79    80    35.00000  120.00000
   78    79    85    70.00000  124.00000
   78    81    82    35.00000  109.50000
   78    81    83    35.00000  109.50000
   78    81    84    35.00000  109.50000
   79    85    86    35.00000  109.50000
   79    85    87    35.00000  109.50000
   79    85    88    35.00000  109.50000
   85    79    80    35.00000  117.00000
   87    85    86    33.00000  107.80000
   88    85    86    33.00000  107.80000
   88    85    87    33.00000  107.80000
   81    78    79    70.00000  124.00000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   55    50    53    70.00000  124.00000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   51    42    43    35.00000  109.50000
   51    42    50    90.00000  110.39200
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    41   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    41    71   0.44750  1.0 1.0
   29    33    41    71  -0.17800 -1.0 2.0
   29    33    41    71   0.20200  1.0 3.0
   29    33    41    44   0.44750  1.0 1.0
   29    33    41    44  -0.17800 -1.0 2.0
   29    33    41    44   0.20200  1.0 3.0
   29    33    41    48   0.56750  1.0 1.0
   29    33    41    48  -0.07550 -1.0 2.0
   29    33    41    48   0.20000  1.0 3.0
   33    38    42    43   0.15000  1.0 3.0
   33    38    42    50   0.34400  1.0 1.0
   33    38    42    50   0.09450 -1.0 2.0
   33    38    42    50   0.11100  1.0 3.0
   33    38    42    51   0.86500  1.0 1.0
   33    38    42    51  -0.17500 -1.0 2.0
   33    38    42    51   0.20800  1.0 3.0
   33    41    44    45   0.15000  1.0 3.0
   33    41    44    46   0.15000  1.0 3.0
   33    41    44    47   0.15000  1.0 3.0
   33    41    48    49  -0.11600  1.0 1.0
   33    41    48    49  -0.09450 -1.0 2.0
   33    41    48    49   0.21250  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    41    71   0.15000  1.0 3.0
   34    33    41    44   0.15000  1.0 3.0
   34    33    41    48   0.23400  1.0 3.0
   38    33    41    71   0.56750  1.0 1.0
   38    33    41    71  -0.07550 -1.0 2.0
   38    33    41    71   0.20000  1.0 3.0
   38    33    41    44   0.56750  1.0 1.0
   38    33    41    44  -0.07550 -1.0 2.0
   38    33    41    44   0.20000  1.0 3.0
   38    33    41    48   0.86500  1.0 1.0
   38    33    41    48  -0.17500 -1.0 2.0
   38    33    41    48   0.20800  1.0 3.0
   38    42    50    53   0.09850  1.0 1.0
   38    42    50    53   0.15250 -1.0 2.0
   38    42    50    53  -0.50650  1.0 3.0
   38    42    50    55   0.46850  1.0 1.0
   38    42    50    55   0.08550 -1.0 2.0
   38    42    50    55   0.09800  1.0 3.0
   38    42    51    52  -0.11600  1.0 1.0
   38    42    51    52  -0.09450 -1.0 2.0
   38    42    51    52   0.21250  1.0 3.0
   39    38    42    43   0.15000  1.0 3.0
   39    38    42    50   0.15000  1.0 3.0
   39    38    42    51   0.23400  1.0 3.0
   40    38    42    43   0.15000  1.0 3.0
   40    38    42    50   0.15000  1.0 3.0
   40    38    42    51   0.23400  1.0 3.0
   42    50    53    54   7.00000 -1.0 2.0
   42    50    53    59   7.00000 -1.0 2.0
   42    50    55    56   0.34800  1.0 3.0
   42    50    55    57   0.34800  1.0 3.0
   42    50    55    58   0.34800  1.0 3.0
   43    42    50    53   0.00000  1.0 1.0
   43    42    50    55   0.34800  1.0 3.0
   43    42    51    52   0.19450  1.0 3.0
   50    42    51    52  -0.07800  1.0 1.0
   50    42    51    52  -0.21500 -1.0 2.0
   50    42    51    52  -0.03150  1.0 3.0
   50    53    59    60   0.00000  1.0 1.0
   50    53    59    61   0.09850  1.0 1.0
   50    53    59    61   0.15250 -1.0 2.0
   50    53    59    61  -0.50650  1.0 3.0
   50    53    59    75   0.39000  1.0 1.0
   50    53    59    75  -0.05800 -1.0 2.0
   50    53    59    75  -0.55150  1.0 3.0
   53    50    55    56   0.00000  1.0 1.0
   53    50    55    57   0.00000  1.0 1.0
   53    50    55    58   0.00000  1.0 1.0
   53    59    61    62   0.15000  1.0 3.0
   53    59    61    63   0.31000  1.0 1.0
   53    59    61    63   0.14700 -1.0 2.0
   53    59    61    63   0.07550  1.0 3.0
   53    59    61    64   0.34400  1.0 1.0
   53    59    61    64   0.09450 -1.0 2.0
   53    59    61    64   0.11100  1.0 3.0
   53    59    75    66  -0.82050  1.0 1.0
   53    59    75    66   0.00600 -1.0 2.0
   53    59    75    66   0.04400  1.0 3.0
   54    53    59    60   0.33100  1.0 3.0
   54    53    59    61   0.00000  1.0 1.0
   54    53    59    75   0.00000  1.0 1.0
   59    61   -63    66   0.09700  1.0 1.0
   59    61   -63    66   0.15600 -1.0 2.0
   59    61   -63    66  -0.50800  1.0 3.0
   59    61    63    68   0.09850  1.0 1.0
   59    61    63    68   0.15250 -1.0 2.0
   59    61    63    68  -0.50650  1.0 3.0
   59    61    64    65   0.15000  1.0 3.0
   59    61    64    71   0.56750  1.0 1.0
   59    61    64    71  -0.07550 -1.0 2.0
   59    61    64    71   0.20000  1.0 3.0
   59    61    64    74   0.62750  1.0 1.0
   59    61    64    74  -0.30950 -1.0 2.0
   59    61    64    74   0.27300  1.0 3.0
   60    59    61    62   0.15000  1.0 3.0
   60    59    61    63   0.15000  1.0 3.0
   60    59    61    64   0.15000  1.0 3.0
   60    59    75    66   0.08050  1.0 3.0
   61    59   -75    66  -0.25900  1.0 1.0
   61    59   -75    66  -0.47000 -1.0 2.0
   61    59   -75    66   0.11750  1.0 3.0
   61    63    66    67  -0.64400  1.0 1.0
   61    63    66    67   0.26850 -1.0 2.0
   61    63   -66    75  -0.15000  1.0 1.0
   61    63   -66    75   0.89550 -1.0 2.0
   61    63   -66    75  -0.06900  1.0 3.0
   61    63    68    69   7.00000 -1.0 2.0
   61    63    68    70   7.00000 -1.0 2.0
   61    64    71    72   0.15000  1.0 3.0
   61    64    71    73   0.15000  1.0 3.0
   61    64    71    41   0.56750  1.0 1.0
   61    64    71    41  -0.07550 -1.0 2.0
   61    64    71    41   0.20000  1.0 3.0
   61    64    74    76  -0.25900  1.0 1.0
   61    64    74    76  -0.47000 -1.0 2.0
   61    64    74    76   0.11750  1.0 3.0
   62    61    63    66   0.15000  1.0 3.0
   62    61    63    68   0.00000  1.0 1.0
   62    61    64    65   0.15000  1.0 3.0
   62    61    64    71   0.15000  1.0 3.0
   62    61    64    74   0.23400  1.0 3.0
   63    61    64    65   0.15000  1.0 3.0
   63    61    64    71   0.34400  1.0 1.0
   63    61    64    71   0.09450 -1.0 2.0
   63    61    64    71   0.11100  1.0 3.0
   63    61    64    74   0.61850  1.0 1.0
   63    61    64    74  -0.22750 -1.0 2.0
   63    61    64    74   0.15300  1.0 3.0
   63    66   -75    59   2.00000 -1.0 2.0
   66    63    68    69   7.00000 -1.0 2.0
   66    63    68    70   7.00000 -1.0 2.0
   67    66    75    59   3.00000 -1.0 2.0
   75    59    61    62   0.23400  1.0 3.0
   75    59   -61    63   0.61850  1.0 1.0
   75    59   -61    63  -0.22750 -1.0 2.0
   75    59   -61    63   0.15300  1.0 3.0
   75    59    61    64   0.62750  1.0 1.0
   75    59    61    64  -0.30950 -1.0 2.0
   75    59    61    64   0.27300  1.0 3.0
   68    63    66    67   1.00000 -1.0 2.0
   68    63    66    75  -0.56150  1.0 1.0
   68    63    66    75   2.19150 -1.0 2.0
   64    61    63    66   0.09700  1.0 1.0
   64    61    63    66   0.15600 -1.0 2.0
   64    61    63    66  -0.50800  1.0 3.0
   64    61    63    68   0.09850  1.0 1.0
   64    61    63    68   0.15250 -1.0 2.0
   64    61    63    68  -0.50650  1.0 3.0
   64    71    41    33   0.56750  1.0 1.0
   64    71    41    33  -0.07550 -1.0 2.0
   64    71    41    33   0.20000  1.0 3.0
   64    71    41    44   0.56750  1.0 1.0
   64    71    41    44  -0.07550 -1.0 2.0
   64    71    41    44   0.20000  1.0 3.0
   64    71    41    48   0.86500  1.0 1.0
   64    71    41    48  -0.17500 -1.0 2.0
   64    71    41    48   0.20800  1.0 3.0
   64    74    76    77   3.00000 -1.0 2.0
   64    74    76    78   2.00000 -1.0 2.0
   65    64    71    72   0.15000  1.0 3.0
   65    64    71    73   0.15000  1.0 3.0
   65    64    71    41   0.15000  1.0 3.0
   65    64    74    76   0.08050  1.0 3.0
   71    64    74    76  -0.25900  1.0 1.0
   71    64    74    76  -0.47000 -1.0 2.0
   71    64    74    76   0.11750  1.0 3.0
   71    41    44    45   0.15000  1.0 3.0
   71    41    44    46   0.15000  1.0 3.0
   71    41    44    47   0.15000  1.0 3.0
   71    41    48    49  -0.11600  1.0 1.0
   71    41    48    49  -0.09450 -1.0 2.0
   71    41    48    49   0.21250  1.0 3.0
   72    71    41    33   0.15000  1.0 3.0
   72    71    41    44   0.15000  1.0 3.0
   72    71    41    48   0.23400  1.0 3.0
   73    71    41    33   0.15000  1.0 3.0
   73    71    41    44   0.15000  1.0 3.0
   73    71    41    48   0.23400  1.0 3.0
   41    33    38    39   0.15000  1.0 3.0
   41    33    38    40   0.15000  1.0 3.0
   41    33    38    42   0.56750  1.0 1.0
   41    33    38    42  -0.07550 -1.0 2.0
   41    33    38    42   0.20000  1.0 3.0
   44    41    48    49  -0.11600  1.0 1.0
   44    41    48    49  -0.09450 -1.0 2.0
   44    41    48    49   0.21250  1.0 3.0
   48    41    44    45   0.23400  1.0 3.0
   48    41    44    46   0.23400  1.0 3.0
   48    41    44    47   0.23400  1.0 3.0
   74    64    71    72   0.23400  1.0 3.0
   74    64    71    73   0.23400  1.0 3.0
   74    64    71    41   0.62750  1.0 1.0
   74    64    71    41  -0.30950 -1.0 2.0
   74    64    71    41   0.27300  1.0 3.0
   74    76    78    79  -0.56150  1.0 1.0
   74    76    78    79   2.19150 -1.0 2.0
   74    76    78    81  -0.15000  1.0 1.0
   74    76    78    81   0.89550 -1.0 2.0
   74    76    78    81  -0.06900  1.0 3.0
   76    78    79    80   7.00000 -1.0 2.0
   76    78    79    85   7.00000 -1.0 2.0
   76    78    81    82   0.15000  1.0 3.0
   76    78    81    83   0.15000  1.0 3.0
   76    78    81    84   0.15000  1.0 3.0
   77    76    78    79   1.00000 -1.0 2.0
   77    76    78    81  -0.64400  1.0 1.0
   77    76    78    81   0.26850 -1.0 2.0
   78    79    85    86   0.00000  1.0 1.0
   78    79    85    87   0.00000  1.0 1.0
   78    79    85    88   0.00000  1.0 1.0
   79    78    81    82   0.00000  1.0 1.0
   79    78    81    83   0.00000  1.0 1.0
   79    78    81    84   0.00000  1.0 1.0
   80    79    85    86   0.33100  1.0 3.0
   80    79    85    87   0.33100  1.0 3.0
   80    79    85    88   0.33100  1.0 3.0
   81    78    79    80   7.00000 -1.0 2.0
   81    78    79    85   7.00000 -1.0 2.0
   55    50    53    54   7.00000 -1.0 2.0
   55    50    53    59   7.00000 -1.0 2.0
   51    42    50    53   0.67800  1.0 1.0
   51    42    50    53   0.47050 -1.0 2.0
   51    42    50    53  -0.62500  1.0 3.0
   51    42    50    55   0.18000  1.0 1.0
   51    42    50    55   0.16450 -1.0 2.0
   51    42    50    55   0.04450  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
   42    55    50    53   1.10000 -1.0 2.0
   59    54    53    50   1.10000 -1.0 2.0
   61    66    63    68   1.10000 -1.0 2.0
   63    75    66    67  10.50000 -1.0 2.0
   69    70    68    63   1.10000 -1.0 2.0
   74    78    76    77  10.50000 -1.0 2.0
   76    81    78    79  15.00000 -1.0 2.0
   85    80    79    78  15.00000 -1.0 2.0
END
