* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    155    249     465
    1     0 S   NP   _N1_     1    28.90364    93.29211   -20.79000
    2     1 S   H    _HN1     2     1.02951    94.67382     5.80816
    3     1 S   H    _H1_     3     1.02837    30.37891   122.30526
    4     1 S   H    _H2_     4     1.02792    86.43512  -102.26229
    5     1 S   CT   _CA1     5     1.50096   140.54609   136.52184
    6     5 S   HC   _HA1     6     1.09571   105.27534    51.80894
    7     5 S   CO3  _C1_     7     1.53915   112.13193   -68.46438
    8     7 S   O2Z  _O11     8     1.26374   115.12897   -49.76483
    9     7 S   O2Z  _O12     9     1.26223   114.97126   129.39312
   10     5 S   CT   _CB1    10     1.53117   107.38596   169.69512
   11    10 S   HC   HB11    11     1.09821   109.73022   -49.54165
   12    10 S   HC   HB12    12     1.09781   110.25615    67.02067
   13    10 S   CT   _CG1    13     1.52961   112.45268  -170.45492
   14    13 S   HC   HG11    14     1.09458   110.38199   -57.27041
   15    13 S   HC   HG12    15     1.09637   109.97744    61.74959
   16    13 S   C    _CD1    16     1.51801   112.40370  -177.53224
   17    16 S   O    _OE1    17     1.22726   123.27597    -2.83863
   18    16 S   N    _N2_    18     1.38626   111.65342   177.03687
   19    18 S   H    _HN2    19     1.01648   118.87132     2.10050
   20    18 S   CT1  _CA2    20     1.46321   123.53479  -178.78792
   21    20 S   HC   _HA2    21     1.09729   109.32928     1.45495
   22    20 S   C    _C2_    22     1.53421   108.98241  -114.36927
   23    22 S   O    _O2_    23     1.23068   122.18623  -148.81458
   24    20 S   CT   _CB2    32     1.53511   111.13652   123.21090
   25    24 S   HC   HB21    33     1.09275   109.26565    59.16514
   26    24 S   HC   HB22    34     1.09507   110.75375   177.36872
   27    22 S   N    _N3_    24     1.38308   113.76028    38.71144
   28    27 S   H    _HN3    25     1.01603   119.57523    -3.73879
   29    24 S   S    _SG2    35     1.82733   110.92345   -63.27936
   30    27 S   CT   _CA3    26     1.45293   123.11046   176.93599
   31    30 S   HC   HA31    27     1.09553   107.53447   -63.43349
   32    30 S   HC   HA32    28     1.09559   107.93009    52.96328
   33    29 S   CT   _C22    36     1.82790   101.08614   151.50343
   34    33 S   HC   _H24    37     1.09567   108.13724    60.52841
   35    33 S   HC   _H25    38     1.09633   105.93726   174.54569
   36    30 S   CO3  _C3_    29     1.52935   114.16664   174.93040
   37    36 S   O2Z  _O31    30     1.26363   116.07604    -1.06533
   38    36 S   O2Z  _O32    31     1.26436   114.40687   178.99264
   39    33 S   CT   _C20    39     1.53568   115.87812   -63.67783
   40    39 S   HC   _H9_    40     1.09666   109.81759    70.00741
   41    39 S   CO4  _C19    41     1.51989   112.50470   -48.10557
   42    41 S   O    _O37    42     1.22523   123.00002   116.76293
   43    39 S   CT   _C21    79     1.53224   110.53324  -171.81895
   44    43 S   HC   _H21    80     1.09514   110.47312   -50.97013
   45    43 S   HC   _H22    81     1.09504   112.10386    70.23602
   46    41 S   OS   _O36    43     1.36162   111.08590   -62.38747
   47    43 S   OH   _O38    82     1.42276   109.42207  -169.41619
   48    47 S   HO   _H23    83     0.97260   107.09768   179.44928
   49    46 S   CT   _C7_    44     1.44828   117.89858   178.41563
   50    49 S   HC   _H3_    45     1.09637   108.58173   -36.41122
   51    49 S   CT   _C6_    46     1.53717   109.61736    80.76223
   52    51 S   HC   _H12    47     1.09753   108.96418   -55.62940
   53    51 S   HC   _H13    48     1.09766   109.11797  -170.11791
   54    49 S   CT   _C8_    62     1.54130   109.16493  -154.57310
   55    54 S   HC   _H4_    63     1.09866   109.55559  -174.94832
   56    51 S   CM   _C5_    49     1.51725   115.05820    67.57145
   57    54 S   CM   _C17    64     1.49654   115.61602    64.35880
   58    56 S   CT   _C11    50     1.52183   115.01297    75.27946
   59    58 S   HC   _H7_    51     1.09923   106.48513    34.91279
   60    57 S   CO4  _C16    65     1.47536   108.79199  -145.69386
   61    60 S   O    _O35    66     1.21737   127.23285  -169.89968
   62    57 S   CM   _C18    68     1.33591   130.26233    33.81335
   63    62 S   HC   _H19    69     1.08343   121.33307     0.69661
   64    62 S   HC   _H20    70     1.08529   121.75597  -179.56210
   65    56 S   CM   _C4_    76     1.34328   119.57540  -108.57455
   66    65 S   HC   _H10    77     1.08198   122.83568  -177.80929
   67    65 S   HC   _H11    78     1.08580   121.02088     2.26365
   68    58 S   CT   _C12    52     1.53801   117.10319   153.45920
   69    68 S   HC   _H14    53     1.09899   109.58513  -150.96885
   70    68 S   HC   _H15    54     1.09550   113.34336   -32.79159
   71    82 S   OS   _O34    67     1.44636   108.13327   159.72211
   72    68 S   CT   _C13    55     1.52501   106.01599    90.23742
   73    72 S   HC   _H8_    56     1.09457   111.73793   -94.83537
   74    72 S   CM   _C14    57     1.50520   104.21822    24.61759
   75    72 S   OH   _O33    74     1.41825   110.31640   143.70462
   76    75 S   HO   _H18    75     0.97225   107.38388    59.97523
   77    58 S   CT   _C10    58     1.54680   114.96754   -85.68522
   78    77 S   HC   _H6_    59     1.10108   107.33021   154.11509
   79    74 S   CM   _C15    71     1.34055   122.63816   179.42359
   80    79 S   HC   _H16    72     1.08546   120.74464    -1.38466
   81    79 S   HC   _H17    73     1.08333   122.21879   179.19376
   82    77 S   CT   _C9_    60     1.53879   116.37486    32.73339
   83    82 S   HC   _H5_    61     1.09794   110.12849   -84.42187
  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   7   5   4   3
  11   5   4   2   1   1  10   7  10   3   5   3   2  10   1   1
  16   8  14   5   4  15   7  13   9  17   9   8   3   4   1   1
   4   1   1  11   6   5   5  10   5   9   3   1   6   3   3   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    43  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    46    43    44    45    47  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    46    49    43    44    45    47    48  
   41    42    46    43    44    45    47  
   42    46    49    50    51    54    43    44    45    47  
   46    49    43  
   44    45    47    48    46  
   45    47    48  
   47    48  
   49    50    51    52    53    56    82    54    55    57  
   48  
    0  
   50    51    52    53    56    58    77    82    83    54    55    57    60    71    62    65  
   51    52    53    56    82    54    55    57  
   52    53    56    58    59    68    77    82    54    55    57    65    66    67  
   53    56    58    54    65  
   56    58    54    65  
   55    57    60    61    71    62    63    64    56    58    74    77    78    82    83  
   57    60    71    62    77    82    83  
   58    59    68    69    70    72    74    77    78    82    65    66    67  
   60    61    71    62    63    64    77    82    83  
   59    68    69    70    72    73    74    77    78    82    83    71    79    75    65    66    67  
   68    69    70    72    74    77    78    82    65  
   61    71    62    63    64    77    82    83  
   71    62    82  
   63    64    71    82  
   64  
    0  
   66    67    68    77  
   67  
    0  
   69    70    72    73    74    77    78    82    79    75    76  
   70    72    73    74    77    75  
   72    73    74    77    75  
   74    77    78    82    83  
   73    74    77    78    82    79    80    81    75    76  
   74    77    79    75    76  
   77    78    82    83    79    80    81    75    76  
   76    77    79  
    0  
   78    82    83    79    80    81  
   82    83    79  
   80    81    82  
   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  -0.335000   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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660   0.145000   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   47   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.4200   0.0150   0.030000   1.3810   1.2100   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    43   268.000  1.529
   41    42   570.000  1.229
   41    46   214.000  1.327
   46    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    54   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    56   317.000  1.510
   56    58   317.000  1.510
   56    65   549.000  1.340
   58    59   340.000  1.090
   58    68   268.000  1.529
   58    77   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    72   268.000  1.529
   72    73   340.000  1.090
   72    74   317.000  1.510
   72    75   320.000  1.410
   74    77   317.000  1.510
   74    79   549.000  1.340
   77    78   340.000  1.090
   77    82   268.000  1.529
   82    83   340.000  1.090
   82    54   268.000  1.529
   82    71   320.000  1.410
   54    55   340.000  1.090
   54    57   317.000  1.510
   57    60   320.000  1.462
   57    62   549.000  1.340
   60    61   570.000  1.229
   60    71   214.000  1.327
   62    63   340.000  1.080
   62    64   340.000  1.080
   79    80   340.000  1.080
   79    81   340.000  1.080
   75    76   553.000  0.945
   65    66   340.000  1.080
   65    67   340.000  1.080
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    47   320.000  1.410
   47    48   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    43    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    46    81.00000  111.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    47    50.00000  109.50000
   41    39    40    35.00000  109.50000
   41    46    49    83.00000  116.90000
   46    41    42    83.00000  123.40000
   46    49    50    35.00000  109.50000
   46    49    51    50.00000  109.50000
   46    49    54    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    56    70.00000  112.02700
   49    54    82    58.35000  112.70000
   49    54    55    37.50000  110.70000
   49    54    57    70.00000  112.02700
   51    49    50    37.50000  110.70000
   51    56    58    65.00000  117.92700
   51    56    65    70.00000  124.00000
   53    51    52    33.00000  107.80000
   56    51    52    35.00000  109.50000
   56    51    53    35.00000  109.50000
   56    58    59    35.00000  109.50000
   56    58    68    70.00000  112.02700
   56    58    77    70.00000  112.02700
   56    65    66    35.00000  120.00000
   56    65    67    35.00000  120.00000
   58    68    69    37.50000  110.70000
   58    68    70    37.50000  110.70000
   58    68    72    58.35000  112.70000
   58    77    74    70.00000  112.02700
   58    77    78    37.50000  110.70000
   58    77    82    58.35000  112.70000
   68    58    59    37.50000  110.70000
   68    72    73    37.50000  110.70000
   68    72    74    70.00000  112.02700
   68    72    75    50.00000  109.50000
   70    68    69    33.00000  107.80000
   72    68    69    37.50000  110.70000
   72    68    70    37.50000  110.70000
   72    74    77    65.00000  117.92700
   72    74    79    70.00000  124.00000
   72    75    76    55.00000  108.50000
   74    72    73    35.00000  109.50000
   74    77    78    35.00000  109.50000
   74    77    82    70.00000  112.02700
   74    79    80    35.00000  120.00000
   74    79    81    35.00000  120.00000
   77    58    59    37.50000  110.70000
   77    58    68    58.35000  112.70000
   77    82    83    37.50000  110.70000
   77    82    54    58.35000  112.70000
   77    82    71    50.00000  109.50000
   82    77    78    37.50000  110.70000
   82    54    55    37.50000  110.70000
   82    54    57    70.00000  112.02700
   82    71    60    83.00000  116.90000
   54    49    50    37.50000  110.70000
   54    49    51    58.35000  112.70000
   54    82    83    37.50000  110.70000
   54    57    60    65.00000  116.34900
   54    57    62    70.00000  124.00000
   57    54    55    35.00000  109.50000
   57    60    61    80.00000  123.72100
   57    60    71    90.00000  111.29400
   57    62    63    35.00000  120.00000
   57    62    64    35.00000  120.00000
   71    82    83    35.00000  109.50000
   71    82    54    50.00000  109.50000
   71    60    61    83.00000  123.40000
   62    57    60    65.00000  118.96000
   64    62    63    35.00000  117.00000
   79    74    77    70.00000  124.00000
   81    79    80    35.00000  117.00000
   75    72    73    35.00000  109.50000
   75    72    74    90.00000  110.39200
   65    56    58    70.00000  124.00000
   67    65    66    35.00000  117.00000
   43    39    40    37.50000  110.70000
   43    39    41    63.00000  111.10000
   43    47    48    55.00000  108.50000
   45    43    44    33.00000  107.80000
   47    43    44    35.00000  109.50000
   47    43    45    35.00000  109.50000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  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    39    41    42   0.30150 -1.0 2.0
   33    39    41    46   0.36750  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    47   0.86500  1.0 1.0
   33    39    43    47  -0.17500 -1.0 2.0
   33    39    43    47   0.20800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    43   0.15000  1.0 3.0
   39    41    46    49   1.63150  1.0 1.0
   39    41    46    49   2.92000 -1.0 2.0
   39    43    47    48  -0.11600  1.0 1.0
   39    43    47    48  -0.09450 -1.0 2.0
   39    43    47    48   0.21250  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    46   0.00000  1.0 1.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    47   0.23400  1.0 3.0
   41    39    43    44  -0.11250  1.0 3.0
   41    39    43    45  -0.11250  1.0 3.0
   41    39    43    47  -0.09450  1.0 1.0
   41    39    43    47  -1.12950 -1.0 2.0
   41    39    43    47   0.54000  1.0 3.0
   41    46    49    50   0.08050  1.0 3.0
   41    46    49    51  -0.25900  1.0 1.0
   41    46    49    51  -0.47000 -1.0 2.0
   41    46    49    51   0.11750  1.0 3.0
   41    46    49    54  -0.25900  1.0 1.0
   41    46    49    54  -0.47000 -1.0 2.0
   41    46    49    54   0.11750  1.0 3.0
   42    41    46    49   3.00000 -1.0 2.0
   46    49    51    52   0.23400  1.0 3.0
   46    49    51    53   0.23400  1.0 3.0
   46    49    51    56   0.61850  1.0 1.0
   46    49    51    56  -0.22750 -1.0 2.0
   46    49    51    56   0.15300  1.0 3.0
   46    49    54    82   0.62750  1.0 1.0
   46    49    54    82  -0.30950 -1.0 2.0
   46    49    54    82   0.27300  1.0 3.0
   46    49    54    55   0.23400  1.0 3.0
   46    49    54    57   0.61850  1.0 1.0
   46    49    54    57  -0.22750 -1.0 2.0
   46    49    54    57   0.15300  1.0 3.0
   49    51    56    58   0.46850  1.0 1.0
   49    51    56    58   0.08550 -1.0 2.0
   49    51    56    58   0.09800  1.0 3.0
   49    51    56    65   0.09850  1.0 1.0
   49    51    56    65   0.15250 -1.0 2.0
   49    51    56    65  -0.50650  1.0 3.0
   49    54    57    60   0.09700  1.0 1.0
   49    54    57    60   0.15600 -1.0 2.0
   49    54    57    60  -0.50800  1.0 3.0
   49    54    57    62   0.09850  1.0 1.0
   49    54    57    62   0.15250 -1.0 2.0
   49    54    57    62  -0.50650  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.15000  1.0 3.0
   50    49    51    56   0.15000  1.0 3.0
   50    49    54    82   0.15000  1.0 3.0
   50    49    54    55   0.15000  1.0 3.0
   50    49    54    57   0.15000  1.0 3.0
   51    49    54    82   0.56750  1.0 1.0
   51    49    54    82  -0.07550 -1.0 2.0
   51    49    54    82   0.20000  1.0 3.0
   51    49    54    55   0.15000  1.0 3.0
   51    49    54    57   0.34400  1.0 1.0
   51    49    54    57   0.09450 -1.0 2.0
   51    49    54    57   0.11100  1.0 3.0
   51    56    58    59   0.34800  1.0 3.0
   51    56    58    68   0.46850  1.0 1.0
   51    56    58    68   0.08550 -1.0 2.0
   51    56    58    68   0.09800  1.0 3.0
   51    56    58    77   0.46850  1.0 1.0
   51    56    58    77   0.08550 -1.0 2.0
   51    56    58    77   0.09800  1.0 3.0
   51    56    65    66   7.00000 -1.0 2.0
   51    56    65    67   7.00000 -1.0 2.0
   52    51    56    58   0.34800  1.0 3.0
   52    51    56    65   0.00000  1.0 1.0
   53    51    56    58   0.34800  1.0 3.0
   53    51    56    65   0.00000  1.0 1.0
   56    58    68    69   0.15000  1.0 3.0
   56    58    68    70   0.15000  1.0 3.0
   56    58    68    72   0.34400  1.0 1.0
   56    58    68    72   0.09450 -1.0 2.0
   56    58    68    72   0.11100  1.0 3.0
   56    58    77    74   0.31000  1.0 1.0
   56    58    77    74   0.14700 -1.0 2.0
   56    58    77    74   0.07550  1.0 3.0
   56    58    77    78   0.15000  1.0 3.0
   56    58    77    82   0.34400  1.0 1.0
   56    58    77    82   0.09450 -1.0 2.0
   56    58    77    82   0.11100  1.0 3.0
   58    56    65    66   7.00000 -1.0 2.0
   58    56    65    67   7.00000 -1.0 2.0
   58    68    72    73   0.15000  1.0 3.0
   58    68   -72    74   0.34400  1.0 1.0
   58    68   -72    74   0.09450 -1.0 2.0
   58    68   -72    74   0.11100  1.0 3.0
   58    68    72    75   0.86500  1.0 1.0
   58    68    72    75  -0.17500 -1.0 2.0
   58    68    72    75   0.20800  1.0 3.0
   58    77    82    83   0.15000  1.0 3.0
   58    77    82    54   0.56750  1.0 1.0
   58    77    82    54  -0.07550 -1.0 2.0
   58    77    82    54   0.20000  1.0 3.0
   58    77    82    71   0.62750  1.0 1.0
   58    77    82    71  -0.30950 -1.0 2.0
   58    77    82    71   0.27300  1.0 3.0
   59    58    68    69   0.15000  1.0 3.0
   59    58    68    70   0.15000  1.0 3.0
   59    58    68    72   0.15000  1.0 3.0
   59    58    77    74   0.15000  1.0 3.0
   59    58    77    78   0.15000  1.0 3.0
   59    58    77    82   0.15000  1.0 3.0
   68    58   -77    74   0.34400  1.0 1.0
   68    58   -77    74   0.09450 -1.0 2.0
   68    58   -77    74   0.11100  1.0 3.0
   68    58    77    78   0.15000  1.0 3.0
   68    58    77    82   0.56750  1.0 1.0
   68    58    77    82  -0.07550 -1.0 2.0
   68    58    77    82   0.20000  1.0 3.0
   68    72   -74    77   0.46850  1.0 1.0
   68    72   -74    77   0.08550 -1.0 2.0
   68    72   -74    77   0.09800  1.0 3.0
   68    72    74    79   0.09850  1.0 1.0
   68    72    74    79   0.15250 -1.0 2.0
   68    72    74    79  -0.50650  1.0 3.0
   68    72    75    76  -0.11600  1.0 1.0
   68    72    75    76  -0.09450 -1.0 2.0
   68    72    75    76   0.21250  1.0 3.0
   69    68    72    73   0.15000  1.0 3.0
   69    68    72    74   0.15000  1.0 3.0
   69    68    72    75   0.23400  1.0 3.0
   70    68    72    73   0.15000  1.0 3.0
   70    68    72    74   0.15000  1.0 3.0
   70    68    72    75   0.23400  1.0 3.0
   72    74   -77    58   0.46850  1.0 1.0
   72    74   -77    58   0.08550 -1.0 2.0
   72    74   -77    58   0.09800  1.0 3.0
   72    74    77    78   0.34800  1.0 3.0
   72    74    77    82   0.46850  1.0 1.0
   72    74    77    82   0.08550 -1.0 2.0
   72    74    77    82   0.09800  1.0 3.0
   72    74    79    80   7.00000 -1.0 2.0
   72    74    79    81   7.00000 -1.0 2.0
   73    72    74    77   0.34800  1.0 3.0
   73    72    74    79   0.00000  1.0 1.0
   73    72    75    76   0.19450  1.0 3.0
   74    72    75    76  -0.07800  1.0 1.0
   74    72    75    76  -0.21500 -1.0 2.0
   74    72    75    76  -0.03150  1.0 3.0
   74    77    82    83   0.15000  1.0 3.0
   74    77    82    54   0.34400  1.0 1.0
   74    77    82    54   0.09450 -1.0 2.0
   74    77    82    54   0.11100  1.0 3.0
   74    77    82    71   0.61850  1.0 1.0
   74    77    82    71  -0.22750 -1.0 2.0
   74    77    82    71   0.15300  1.0 3.0
   77    58    68    69   0.15000  1.0 3.0
   77    58    68    70   0.15000  1.0 3.0
   77    58   -68    72   0.56750  1.0 1.0
   77    58   -68    72  -0.07550 -1.0 2.0
   77    58   -68    72   0.20000  1.0 3.0
   77    74    79    80   7.00000 -1.0 2.0
   77    74    79    81   7.00000 -1.0 2.0
   77    82    54    49   0.56750  1.0 1.0
   77    82    54    49  -0.07550 -1.0 2.0
   77    82    54    49   0.20000  1.0 3.0
   77    82    54    55   0.15000  1.0 3.0
   77    82    54    57   0.34400  1.0 1.0
   77    82    54    57   0.09450 -1.0 2.0
   77    82    54    57   0.11100  1.0 3.0
   77    82    71    60  -0.25900  1.0 1.0
   77    82    71    60  -0.47000 -1.0 2.0
   77    82    71    60   0.11750  1.0 3.0
   78    77    82    83   0.15000  1.0 3.0
   78    77    82    54   0.15000  1.0 3.0
   78    77    82    71   0.23400  1.0 3.0
   82    54   -57    60   0.09700  1.0 1.0
   82    54   -57    60   0.15600 -1.0 2.0
   82    54   -57    60  -0.50800  1.0 3.0
   82    54    57    62   0.09850  1.0 1.0
   82    54    57    62   0.15250 -1.0 2.0
   82    54    57    62  -0.50650  1.0 3.0
   83    82    54    49   0.15000  1.0 3.0
   83    82    54    55   0.15000  1.0 3.0
   83    82    54    57   0.15000  1.0 3.0
   83    82    71    60   0.08050  1.0 3.0
   54    49    51    52   0.15000  1.0 3.0
   54    49    51    53   0.15000  1.0 3.0
   54    49    51    56   0.34400  1.0 1.0
   54    49    51    56   0.09450 -1.0 2.0
   54    49    51    56   0.11100  1.0 3.0
   54    82   -71    60  -0.25900  1.0 1.0
   54    82   -71    60  -0.47000 -1.0 2.0
   54    82   -71    60   0.11750  1.0 3.0
   54    57    60    61  -0.64400  1.0 1.0
   54    57    60    61   0.26850 -1.0 2.0
   54    57   -60    71  -0.15000  1.0 1.0
   54    57   -60    71   0.89550 -1.0 2.0
   54    57   -60    71  -0.06900  1.0 3.0
   54    57    62    63   7.00000 -1.0 2.0
   54    57    62    64   7.00000 -1.0 2.0
   55    54    57    60   0.15000  1.0 3.0
   55    54    57    62   0.00000  1.0 1.0
   57    60   -71    82   2.00000 -1.0 2.0
   60    57    62    63   7.00000 -1.0 2.0
   60    57    62    64   7.00000 -1.0 2.0
   61    60    71    82   3.00000 -1.0 2.0
   71    82    54    49   0.62750  1.0 1.0
   71    82    54    49  -0.30950 -1.0 2.0
   71    82    54    49   0.27300  1.0 3.0
   71    82    54    55   0.23400  1.0 3.0
   71    82   -54    57   0.61850  1.0 1.0
   71    82   -54    57  -0.22750 -1.0 2.0
   71    82   -54    57   0.15300  1.0 3.0
   62    57    60    61   1.00000 -1.0 2.0
   62    57    60    71  -0.56150  1.0 1.0
   62    57    60    71   2.19150 -1.0 2.0
   79    74    77    58   0.09850  1.0 1.0
   79    74    77    58   0.15250 -1.0 2.0
   79    74    77    58  -0.50650  1.0 3.0
   79    74    77    78   0.00000  1.0 1.0
   79    74    77    82   0.09850  1.0 1.0
   79    74    77    82   0.15250 -1.0 2.0
   79    74    77    82  -0.50650  1.0 3.0
   75    72    74    77   0.18000  1.0 1.0
   75    72    74    77   0.16450 -1.0 2.0
   75    72    74    77   0.04450  1.0 3.0
   75    72    74    79   0.67800  1.0 1.0
   75    72    74    79   0.47050 -1.0 2.0
   75    72    74    79  -0.62500  1.0 3.0
   65    56    58    59   0.00000  1.0 1.0
   65    56    58    68   0.09850  1.0 1.0
   65    56    58    68   0.15250 -1.0 2.0
   65    56    58    68  -0.50650  1.0 3.0
   65    56    58    77   0.09850  1.0 1.0
   65    56    58    77   0.15250 -1.0 2.0
   65    56    58    77  -0.50650  1.0 3.0
   43    39    41    42   0.30150 -1.0 2.0
   43    39    41    46   0.36750  1.0 3.0
   44    43    47    48   0.19450  1.0 3.0
   45    43    47    48   0.19450  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
   37    30    36    38  10.50000 -1.0 2.0
   39    46    41    42  10.50000 -1.0 2.0
   51    58    56    65   1.10000 -1.0 2.0
   72    77    74    79   1.10000 -1.0 2.0
   54    60    57    62   1.10000 -1.0 2.0
   57    71    60    61  10.50000 -1.0 2.0
   63    64    62    57   1.10000 -1.0 2.0
   80    81    79    74   1.10000 -1.0 2.0
   66    67    65    56   1.10000 -1.0 2.0
END
