* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    166    263     495
    1     0 S   NP   _N1_     1    28.90743    94.63392   -19.73690
    2     1 S   H    _HN1     2     1.02961    97.99873    36.65832
    3     1 S   H    _H1_     3     1.02837    34.08114   145.37621
    4     1 S   H    _H2_     4     1.02779    80.29855   -70.67124
    5     1 S   CT   _CA1     5     1.50111   142.01615   175.45808
    6     5 S   HC   _HA1     6     1.09571   105.27126    41.70502
    7     5 S   CO3  _C1_     7     1.53816   112.28507   -78.57897
    8     7 S   O2Z  _O11     8     1.26357   115.01644   -45.58301
    9     7 S   O2Z  _O12     9     1.26237   114.92669   133.66641
   10     5 S   CT   _CB1    10     1.53099   107.42659   159.64234
   11    10 S   HC   HB11    11     1.09816   109.43038   -50.22770
   12    10 S   HC   HB12    12     1.09828   110.39032    66.34749
   13    10 S   CT   _CG1    13     1.52993   112.64324  -171.36892
   14    13 S   HC   HG11    14     1.09495   110.34181   -59.93449
   15    13 S   HC   HG12    15     1.09624   110.18827    59.14565
   16    13 S   C    _CD1    16     1.51781   112.11053   179.23792
   17    16 S   O    _OE1    17     1.22736   123.12099   -15.05848
   18    16 S   N    _N2_    18     1.38564   111.76051   165.87499
   19    18 S   H    _HN2    19     1.01591   119.01454     0.56614
   20    18 S   CT1  _CA2    20     1.46241   123.44232  -178.43477
   21    20 S   HC   _HA2    21     1.09725   109.41172   -16.22112
   22    20 S   C    _C2_    22     1.53385   108.12329  -132.00569
   23    22 S   O    _O2_    23     1.23005   122.30184  -144.82508
   24    20 S   CT   _CB2    32     1.53386   111.22476   106.04713
   25    24 S   HC   HB21    33     1.09427   109.44720    54.43880
   26    24 S   HC   HB22    34     1.09507   110.80572   172.74994
   27    22 S   N    _N3_    24     1.38522   113.29386    42.45079
   28    27 S   H    _HN3    25     1.01534   118.92270    -0.46688
   29    24 S   S    _SG2    35     1.82884   111.78575   -68.04197
   30    27 S   CT   _CA3    26     1.45446   123.40351   175.15204
   31    30 S   HC   HA31    27     1.09525   109.18790    25.29036
   32    30 S   HC   HA32    28     1.09493   107.13247   142.28849
   33    29 S   CT   _C10    36     1.85059   100.03608   148.85550
   34    33 S   HC   _H5_    37     1.08934   104.75472    40.44008
   35    30 S   CO3  _C3_    29     1.52928   113.15482   -98.15148
   36    35 S   O2Z  _O31    30     1.26400   115.42458   -44.00190
   37    35 S   O2Z  _O32    31     1.26358   114.96905   136.94094
   38    33 S   CM   _C8_    38     1.51213   109.08955   -77.08725
   39    33 S   CT   _C11    64     1.54450   110.99526   157.43871
   40    39 S   HC   _H6_    65     1.09958   109.34683    63.83146
   41    38 S   CM   _C9_    39     1.34334   125.95041   -55.70859
   42    41 S   HC   _H13    40     1.08210   124.57853    -4.23425
   43    39 S   CT   _C23    66     1.53252   114.62265   -56.44987
   44    43 S   HC   _H27    67     1.09511   111.68121   -47.96884
   45    43 S   HC   _H28    68     1.09597   110.91831  -167.87894
   46    43 S   HC   _H29    69     1.09439   111.42249    72.82448
   47    41 S   CT   _C5_    41     1.49371   113.02495   171.50095
   48    47 S   HC   _H3_    42     1.09514   110.07700  -126.26764
   49    47 S   CT   _C6_    43     1.53626   102.14793   -10.69303
   50    49 S   HC   _H11    44     1.09551   112.75881   145.60723
   51    49 S   HC   _H12    45     1.09972   108.44571   -96.97078
   52    47 S   CT   _C4_    82     1.52158   112.32494   112.64550
   53    52 S   HC   _H8_    83     1.09377   112.52587   -51.11575
   54    52 S   HC   _H9_    84     1.09484   110.73052  -172.40700
   55    52 S   HC   _H10    85     1.09591   110.34354    68.40980
   56    38 S   CT   _C7_    46     1.50750   122.48089   118.28628
   57    56 S   HC   _H4_    47     1.09136   112.15478   -44.88916
   58    56 S   CO4  _C16    48     1.54033   114.11954    81.52085
   59    58 S   O    _O34    49     1.23688   120.53608    87.68391
   60    58 S   CT   _C15    50     1.54614   120.74234   -90.71770
   61    60 S   CO4  _C17    51     1.52979   110.19144  -138.15283
   62    61 S   O    _O35    52     1.22724   123.68595    52.84711
   63    60 S   CT   _C22    78     1.53078   114.10267   -20.93907
   64    63 S   HC   _H24    79     1.08809   113.44846    73.03010
   65    63 S   HC   _H25    80     1.09712   110.61216   -47.39989
   66    63 S   HC   _H26    81     1.09176   113.02503  -164.53241
   67    61 S   CT   _C18    53     1.50894   113.66881  -126.91925
   68    67 S   HC   _H16    54     1.09517   107.53917   110.76073
   69    67 S   HC   _H17    55     1.09359   110.14675  -129.59965
   70    67 S   CT   _C19    56     1.53926   104.33952    -8.48077
   71    60 S   CT   _C14    57     1.56422   108.67945   113.59427
   72    71 S   HC   _H7_    58     1.10118   106.12022    33.28826
   73    70 S   CT   _C20    70     1.53736   111.20680   -97.67041
   74    73 S   HC   _H18    71     1.09477   111.69963   177.12826
   75    73 S   HC   _H19    72     1.08910   113.17326    55.30504
   76    73 S   HC   _H20    73     1.09683   110.49197   -63.88919
   77    70 S   CT   _C21    74     1.54216   109.46860   143.88000
   78    77 S   HC   _H21    75     1.09501   111.50850  -179.51061
   79    77 S   HC   _H22    76     1.09609   110.93277    60.44311
   80    77 S   HC   _H23    77     1.09586   111.56931   -59.17771
   81    71 S   CT   _C13    59     1.53452   116.11480   -84.68222
   82    81 S   HC   _H14    60     1.09076   111.79987   -39.16641
   83    81 S   HC   _H15    61     1.09603   111.10886  -157.54428
   84    81 S   CO4  _C12    62     1.52485   111.45928    85.91382
   85    84 S   O    _O33    63     1.23379   120.88544    51.68982
  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
  18   7   2   1   1  17  13   7  13   5   6   3   2   1  11   8
  11   5   4   4   2   1   1   7   3  13   4  18  14   6   8   3
   2   1  14   5   4  14  14   6   8   3   2   1   4   2   1   1
   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    56    84    39    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    47    49    56    57    58    81    84    85    39    40    43    44    45    46  
   38    41    56    84    39    40    43  
   36    37  
   37  
    0  
   41    42    47    48    49    50    51    56    57    58    59    60    84    39    40    43    52  
   40    43    44    45    46    41    56    71    81    82    83    84    85  
   43    44    45    46    81    84    85  
   42    47    48    49    50    51    56    57    58    52    53    54    55  
   47    48    49    56    52  
   44    45    46    81    84    85  
   45    46    84  
   46    84  
   84  
   48    49    50    51    56    57    58    52    53    54    55  
   49    50    51    56    52    53    54    55  
   50    51    56    57    58    59    60    52    53    54    55  
   51    56    57    58    52  
   56    57    58    52  
   53    54    55    56  
   54    55  
   55  
    0  
   57    58    59    60    61    71    63  
   58    59    60  
   59    60    61    62    67    70    71    72    81    63    64    65    66  
   60    61    71    63  
   61    62    67    68    69    70    71    72    81    82    83    84    73    77    63    64    65    66  
   62    67    68    69    70    71    72    81    73    77    63    64    65    66  
   67    68    69    70    71    63  
   64    65    66    67    70    71    72    81  
   65    66    71  
   66    71  
   71  
   68    69    70    71    72    81    73    74    75    76    77    78    79    80  
   69    70    71    73    77  
   70    71    73    77  
   71    72    81    82    83    84    73    74    75    76    77    78    79    80  
   72    81    82    83    84    85    73    74    75    76    77    78    79    80  
   81    82    83    84    73    77  
   74    75    76    77    78    79    80    81  
   75    76    77  
   76    77  
   77  
   78    79    80    81  
   79    80  
   80  
    0  
   82    83    84    85  
   83    84    85  
   84    85  
   85  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   42   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   59   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   60   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   61   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   69   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   70   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   71   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   85   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    41   549.000  1.340
   38    56   317.000  1.510
   41    42   340.000  1.080
   41    47   317.000  1.510
   47    48   340.000  1.090
   47    49   268.000  1.529
   47    52   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    56   268.000  1.529
   56    57   340.000  1.090
   56    58   317.000  1.522
   58    59   570.000  1.229
   58    60   317.000  1.522
   60    61   317.000  1.522
   60    71   268.000  1.529
   60    63   268.000  1.529
   61    62   570.000  1.229
   61    67   317.000  1.522
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   268.000  1.529
   70    71   268.000  1.529
   70    73   268.000  1.529
   70    77   268.000  1.529
   71    72   340.000  1.090
   71    81   268.000  1.529
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   317.000  1.522
   84    85   570.000  1.229
   84    39   317.000  1.522
   39    40   340.000  1.090
   39    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    56    65.00000  117.92700
   33    39    84    63.00000  111.10000
   33    39    40    37.50000  110.70000
   33    39    43    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    42    35.00000  120.00000
   38    41    47    70.00000  124.00000
   38    56    49    70.00000  112.02700
   38    56    57    35.00000  109.50000
   38    56    58    70.00000  109.06800
   41    47    48    35.00000  109.50000
   41    47    49    70.00000  112.02700
   41    47    52    70.00000  112.02700
   47    41    42    35.00000  117.00000
   47    49    50    37.50000  110.70000
   47    49    51    37.50000  110.70000
   47    49    56    58.35000  112.70000
   47    52    53    37.50000  110.70000
   47    52    54    37.50000  110.70000
   47    52    55    37.50000  110.70000
   49    47    48    37.50000  110.70000
   49    56    57    37.50000  110.70000
   49    56    58    63.00000  111.10000
   51    49    50    33.00000  107.80000
   56    38    41    70.00000  124.00000
   56    49    50    37.50000  110.70000
   56    49    51    37.50000  110.70000
   56    58    59    80.00000  120.40000
   56    58    60    70.00000  116.00000
   58    56    57    35.00000  109.50000
   58    60    61    75.00000  107.99600
   58    60    71    63.00000  111.10000
   58    60    63    63.00000  111.10000
   60    58    59    80.00000  120.40000
   60    61    62    80.00000  120.40000
   60    61    67    70.00000  116.00000
   60    71    70    58.35000  112.70000
   60    71    72    37.50000  110.70000
   60    71    81    58.35000  112.70000
   60    63    64    37.50000  110.70000
   60    63    65    37.50000  110.70000
   60    63    66    37.50000  110.70000
   61    67    68    35.00000  109.50000
   61    67    69    35.00000  109.50000
   61    67    70    63.00000  111.10000
   67    61    62    80.00000  120.40000
   67    70    71    58.35000  112.70000
   67    70    73    58.35000  112.70000
   67    70    77    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    37.50000  110.70000
   70    67    69    37.50000  110.70000
   70    71    72    37.50000  110.70000
   70    71    81    58.35000  112.70000
   70    73    74    37.50000  110.70000
   70    73    75    37.50000  110.70000
   70    73    76    37.50000  110.70000
   70    77    78    37.50000  110.70000
   70    77    79    37.50000  110.70000
   70    77    80    37.50000  110.70000
   71    60    61    63.00000  111.10000
   71    81    82    37.50000  110.70000
   71    81    83    37.50000  110.70000
   71    81    84    63.00000  111.10000
   81    71    72    37.50000  110.70000
   81    84    85    80.00000  120.40000
   81    84    39    70.00000  116.00000
   83    81    82    33.00000  107.80000
   84    81    82    35.00000  109.50000
   84    81    83    35.00000  109.50000
   84    39    40    35.00000  109.50000
   84    39    43    63.00000  111.10000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    84    85    80.00000  120.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   43    39    40    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   73    70    71    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    70    71    58.35000  112.70000
   77    70    73    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
   63    60    61    63.00000  111.10000
   63    60    71    58.35000  112.70000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   52    47    48    37.50000  110.70000
   52    47    49    58.35000  112.70000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    56   0.30250  1.0 1.0
   29    33    38    56  -0.14950 -1.0 2.0
   29    33    38    56   0.36900  1.0 3.0
   29    33    39    84   0.56750  1.0 1.0
   29    33    39    84  -0.07550 -1.0 2.0
   29    33    39    84   0.20000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    38    41    42   7.00000 -1.0 2.0
   33    38    41    47   7.00000 -1.0 2.0
   33    38    56    49   0.46850  1.0 1.0
   33    38    56    49   0.08550 -1.0 2.0
   33    38    56    49   0.09800  1.0 3.0
   33    38    56    57   0.34800  1.0 3.0
   33    38    56    58   0.17250  1.0 1.0
   33    38    56    58  -0.04100 -1.0 2.0
   33    38    56    58  -0.33850  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    46   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    56   0.34800  1.0 3.0
   34    33    39    84  -0.11250  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   38    33    39    84  -0.98800  1.0 1.0
   38    33    39    84   0.48800 -1.0 2.0
   38    33    39    84   0.76800  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.34400  1.0 1.0
   38    33    39    43   0.09450 -1.0 2.0
   38    33    39    43   0.11100  1.0 3.0
   38    41    47    48   0.00000  1.0 1.0
   38    41   -47    49   0.09850  1.0 1.0
   38    41   -47    49   0.15250 -1.0 2.0
   38    41   -47    49  -0.50650  1.0 3.0
   38    41    47    52   0.09850  1.0 1.0
   38    41    47    52   0.15250 -1.0 2.0
   38    41    47    52  -0.50650  1.0 3.0
   38    56    58    59   0.30150 -1.0 2.0
   38    56    58    60   0.65300  1.0 1.0
   38    56    58    60  -0.03850 -1.0 2.0
   38    56    58    60   0.33900  1.0 3.0
   41    38   -56    49   0.09850  1.0 1.0
   41    38   -56    49   0.15250 -1.0 2.0
   41    38   -56    49  -0.50650  1.0 3.0
   41    38    56    57   0.00000  1.0 1.0
   41    38    56    58  -0.51250  1.0 1.0
   41    38    56    58  -0.88800 -1.0 2.0
   41    38    56    58   0.08850  1.0 3.0
   41    47    49    50   0.15000  1.0 3.0
   41    47    49    51   0.15000  1.0 3.0
   41    47   -49    56   0.34400  1.0 1.0
   41    47   -49    56   0.09450 -1.0 2.0
   41    47   -49    56   0.11100  1.0 3.0
   41    47    52    53   0.15000  1.0 3.0
   41    47    52    54   0.15000  1.0 3.0
   41    47    52    55   0.15000  1.0 3.0
   42    41    47    48   0.33100  1.0 3.0
   42    41    47    49   0.00000  1.0 1.0
   42    41    47    52   0.00000  1.0 1.0
   47    49   -56    38   0.34400  1.0 1.0
   47    49   -56    38   0.09450 -1.0 2.0
   47    49   -56    38   0.11100  1.0 3.0
   47    49    56    57   0.15000  1.0 3.0
   47    49    56    58  -0.95700  1.0 1.0
   47    49    56    58  -0.18200 -1.0 2.0
   47    49    56    58   0.29450  1.0 3.0
   48    47    49    50   0.15000  1.0 3.0
   48    47    49    51   0.15000  1.0 3.0
   48    47    49    56   0.15000  1.0 3.0
   48    47    52    53   0.15000  1.0 3.0
   48    47    52    54   0.15000  1.0 3.0
   48    47    52    55   0.15000  1.0 3.0
   49    47    52    53   0.15000  1.0 3.0
   49    47    52    54   0.15000  1.0 3.0
   49    47    52    55   0.15000  1.0 3.0
   49    56    58    59   0.30150 -1.0 2.0
   49    56    58    60   0.60050  1.0 1.0
   49    56    58    60   0.05600 -1.0 2.0
   49    56    58    60   0.26150  1.0 3.0
   50    49    56    38   0.15000  1.0 3.0
   50    49    56    57   0.15000  1.0 3.0
   50    49    56    58  -0.11250  1.0 3.0
   51    49    56    38   0.15000  1.0 3.0
   51    49    56    57   0.15000  1.0 3.0
   51    49    56    58  -0.11250  1.0 3.0
   56    38    41    42   7.00000 -1.0 2.0
   56    38   -41    47   7.00000 -1.0 2.0
   56    58    60    61   0.65300  1.0 1.0
   56    58    60    61  -0.03850 -1.0 2.0
   56    58    60    61   0.33900  1.0 3.0
   56    58    60    71   0.60050  1.0 1.0
   56    58    60    71   0.05600 -1.0 2.0
   56    58    60    71   0.26150  1.0 3.0
   56    58    60    63   0.60050  1.0 1.0
   56    58    60    63   0.05600 -1.0 2.0
   56    58    60    63   0.26150  1.0 3.0
   57    56    58    59   0.00000  1.0 1.0
   57    56    58    60   0.00000  1.0 1.0
   58    60    61    62   0.30150 -1.0 2.0
   58    60    61    67   0.65300  1.0 1.0
   58    60    61    67  -0.03850 -1.0 2.0
   58    60    61    67   0.33900  1.0 3.0
   58    60    71    70  -0.95700  1.0 1.0
   58    60    71    70  -0.18200 -1.0 2.0
   58    60    71    70   0.29450  1.0 3.0
   58    60    71    72  -0.11250  1.0 3.0
   58    60    71    81  -0.95700  1.0 1.0
   58    60    71    81  -0.18200 -1.0 2.0
   58    60    71    81   0.29450  1.0 3.0
   58    60    63    64  -0.11250  1.0 3.0
   58    60    63    65  -0.11250  1.0 3.0
   58    60    63    66  -0.11250  1.0 3.0
   59    58    60    61   0.30150 -1.0 2.0
   59    58    60    71   0.30150 -1.0 2.0
   59    58    60    63   0.30150 -1.0 2.0
   60    61    67    68   0.00000  1.0 1.0
   60    61    67    69   0.00000  1.0 1.0
   60    61   -67    70   0.60050  1.0 1.0
   60    61   -67    70   0.05600 -1.0 2.0
   60    61   -67    70   0.26150  1.0 3.0
   60    71    81    82   0.15000  1.0 3.0
   60    71    81    83   0.15000  1.0 3.0
   60    71    81    84  -0.95700  1.0 1.0
   60    71    81    84  -0.18200 -1.0 2.0
   60    71    81    84   0.29450  1.0 3.0
   61    60   -71    70  -0.95700  1.0 1.0
   61    60   -71    70  -0.18200 -1.0 2.0
   61    60   -71    70   0.29450  1.0 3.0
   61    60    71    72  -0.11250  1.0 3.0
   61    60    71    81  -0.95700  1.0 1.0
   61    60    71    81  -0.18200 -1.0 2.0
   61    60    71    81   0.29450  1.0 3.0
   61    60    63    64  -0.11250  1.0 3.0
   61    60    63    65  -0.11250  1.0 3.0
   61    60    63    66  -0.11250  1.0 3.0
   61    67   -70    71  -0.95700  1.0 1.0
   61    67   -70    71  -0.18200 -1.0 2.0
   61    67   -70    71   0.29450  1.0 3.0
   61    67    70    73  -0.95700  1.0 1.0
   61    67    70    73  -0.18200 -1.0 2.0
   61    67    70    73   0.29450  1.0 3.0
   61    67    70    77  -0.95700  1.0 1.0
   61    67    70    77  -0.18200 -1.0 2.0
   61    67    70    77   0.29450  1.0 3.0
   62    61    67    68   0.00000  1.0 1.0
   62    61    67    69   0.00000  1.0 1.0
   62    61    67    70   0.30150 -1.0 2.0
   67    70   -71    60   0.56750  1.0 1.0
   67    70   -71    60  -0.07550 -1.0 2.0
   67    70   -71    60   0.20000  1.0 3.0
   67    70    71    72   0.15000  1.0 3.0
   67    70    71    81   0.56750  1.0 1.0
   67    70    71    81  -0.07550 -1.0 2.0
   67    70    71    81   0.20000  1.0 3.0
   67    70    73    74   0.15000  1.0 3.0
   67    70    73    75   0.15000  1.0 3.0
   67    70    73    76   0.15000  1.0 3.0
   67    70    77    78   0.15000  1.0 3.0
   67    70    77    79   0.15000  1.0 3.0
   67    70    77    80   0.15000  1.0 3.0
   68    67    70    71   0.15000  1.0 3.0
   68    67    70    73   0.15000  1.0 3.0
   68    67    70    77   0.15000  1.0 3.0
   69    67    70    71   0.15000  1.0 3.0
   69    67    70    73   0.15000  1.0 3.0
   69    67    70    77   0.15000  1.0 3.0
   70    71    81    82   0.15000  1.0 3.0
   70    71    81    83   0.15000  1.0 3.0
   70    71    81    84  -0.95700  1.0 1.0
   70    71    81    84  -0.18200 -1.0 2.0
   70    71    81    84   0.29450  1.0 3.0
   71    60    61    62   0.30150 -1.0 2.0
   71    60   -61    67   0.60050  1.0 1.0
   71    60   -61    67   0.05600 -1.0 2.0
   71    60   -61    67   0.26150  1.0 3.0
   71    60    63    64   0.15000  1.0 3.0
   71    60    63    65   0.15000  1.0 3.0
   71    60    63    66   0.15000  1.0 3.0
   71    70    73    74   0.15000  1.0 3.0
   71    70    73    75   0.15000  1.0 3.0
   71    70    73    76   0.15000  1.0 3.0
   71    70    77    78   0.15000  1.0 3.0
   71    70    77    79   0.15000  1.0 3.0
   71    70    77    80   0.15000  1.0 3.0
   71    81    84    85   0.30150 -1.0 2.0
   71    81    84    39   0.60050  1.0 1.0
   71    81    84    39   0.05600 -1.0 2.0
   71    81    84    39   0.26150  1.0 3.0
   72    71    81    82   0.15000  1.0 3.0
   72    71    81    83   0.15000  1.0 3.0
   72    71    81    84  -0.11250  1.0 3.0
   81    84    39    33   0.60050  1.0 1.0
   81    84    39    33   0.05600 -1.0 2.0
   81    84    39    33   0.26150  1.0 3.0
   81    84    39    40   0.00000  1.0 1.0
   81    84    39    43   0.60050  1.0 1.0
   81    84    39    43   0.05600 -1.0 2.0
   81    84    39    43   0.26150  1.0 3.0
   82    81    84    85   0.00000  1.0 1.0
   82    81    84    39   0.00000  1.0 1.0
   83    81    84    85   0.00000  1.0 1.0
   83    81    84    39   0.00000  1.0 1.0
   84    39    43    44  -0.11250  1.0 3.0
   84    39    43    45  -0.11250  1.0 3.0
   84    39    43    46  -0.11250  1.0 3.0
   85    84    39    33   0.30150 -1.0 2.0
   85    84    39    40   0.00000  1.0 1.0
   85    84    39    43   0.30150 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    56   0.46850  1.0 1.0
   39    33    38    56   0.08550 -1.0 2.0
   39    33    38    56   0.09800  1.0 3.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   73    70    71    60   0.56750  1.0 1.0
   73    70    71    60  -0.07550 -1.0 2.0
   73    70    71    60   0.20000  1.0 3.0
   73    70    71    72   0.15000  1.0 3.0
   73    70    71    81   0.56750  1.0 1.0
   73    70    71    81  -0.07550 -1.0 2.0
   73    70    71    81   0.20000  1.0 3.0
   73    70    77    78   0.15000  1.0 3.0
   73    70    77    79   0.15000  1.0 3.0
   73    70    77    80   0.15000  1.0 3.0
   77    70    71    60   0.56750  1.0 1.0
   77    70    71    60  -0.07550 -1.0 2.0
   77    70    71    60   0.20000  1.0 3.0
   77    70    71    72   0.15000  1.0 3.0
   77    70    71    81   0.56750  1.0 1.0
   77    70    71    81  -0.07550 -1.0 2.0
   77    70    71    81   0.20000  1.0 3.0
   77    70    73    74   0.15000  1.0 3.0
   77    70    73    75   0.15000  1.0 3.0
   77    70    73    76   0.15000  1.0 3.0
   63    60    61    62   0.30150 -1.0 2.0
   63    60    61    67   0.60050  1.0 1.0
   63    60    61    67   0.05600 -1.0 2.0
   63    60    61    67   0.26150  1.0 3.0
   63    60    71    70   0.56750  1.0 1.0
   63    60    71    70  -0.07550 -1.0 2.0
   63    60    71    70   0.20000  1.0 3.0
   63    60    71    72   0.15000  1.0 3.0
   63    60    71    81   0.56750  1.0 1.0
   63    60    71    81  -0.07550 -1.0 2.0
   63    60    71    81   0.20000  1.0 3.0
   52    47    49    50   0.15000  1.0 3.0
   52    47    49    51   0.15000  1.0 3.0
   52    47    49    56   0.56750  1.0 1.0
   52    47    49    56  -0.07550 -1.0 2.0
   52    47    49    56   0.20000  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    56    38    41   1.10000 -1.0 2.0
   47    42    41    38   1.10000 -1.0 2.0
   56    60    58    59  10.50000 -1.0 2.0
   60    67    61    62  10.50000 -1.0 2.0
   81    39    84    85  10.50000 -1.0 2.0
END
