* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    160    230     459
    1     0 S   NP   _N1_     1    28.82861    93.92512   -20.95489
    2     1 S   H    _HN1     2     1.02959    94.54339    33.87050
    3     1 S   H    _H1_     3     1.02835    27.49372   152.72370
    4     1 S   H    _H2_     4     1.02776    89.61008   -74.49914
    5     1 S   CT   _CA1     5     1.50110   138.00496   161.52367
    6     5 S   HC   _HA1     6     1.09565   105.26476    54.83324
    7     5 S   CO3  _C1_     7     1.53849   112.45451   -65.49407
    8     7 S   O2Z  _O11     8     1.26364   115.00423   -41.06812
    9     7 S   O2Z  _O12     9     1.26242   114.99373   138.29032
   10     5 S   CT   _CB1    10     1.53120   107.45033   172.93059
   11    10 S   HC   HB11    11     1.09817   109.54360   -49.21081
   12    10 S   HC   HB12    12     1.09825   110.31548    67.43124
   13    10 S   CT   _CG1    13     1.52970   112.59543  -170.28327
   14    13 S   HC   HG11    14     1.09515   110.36113   -60.43084
   15    13 S   HC   HG12    15     1.09636   110.08451    58.70451
   16    13 S   C    _CD1    16     1.51770   112.38007   179.12151
   17    16 S   O    _OE1    17     1.22709   123.27140    -8.13151
   18    16 S   N    _N2_    18     1.38608   111.54812   172.23987
   19    18 S   H    _HN2    19     1.01583   118.97590     1.58536
   20    18 S   CT1  _CA2    20     1.46229   123.49192  -178.04565
   21    20 S   HC   _HA2    21     1.09728   109.43829   -12.78711
   22    20 S   C    _C2_    22     1.53395   108.26446  -128.54685
   23    22 S   O    _O2_    23     1.23007   122.25754  -145.26918
   24    20 S   CT   _CB2    32     1.53402   111.12860   109.35125
   25    24 S   HC   HB21    33     1.09472   109.63380    55.09808
   26    24 S   HC   HB22    34     1.09512   110.72911   173.48296
   27    22 S   N    _N3_    24     1.38512   113.33012    42.04225
   28    27 S   H    _HN3    25     1.01531   118.91420    -0.62495
   29    24 S   S    _SG2    35     1.82847   111.59076   -67.35268
   30    27 S   CT   _CA3    26     1.45460   123.51168   175.13840
   31    30 S   HC   HA31    27     1.09517   109.32063    22.68330
   32    30 S   HC   HA32    28     1.09497   107.09941   139.70137
   33    29 S   CT   _C9_    36     1.83798   100.06603   151.41494
   34    33 S   HC   _H7_    37     1.09817   106.15552    38.90291
   35    30 S   CO3  _C3_    29     1.52923   113.06211  -100.85246
   36    35 S   O2Z  _O31    30     1.26405   115.38406   -44.81345
   37    35 S   O2Z  _O32    31     1.26351   114.99478   136.10606
   38    33 S   CT   _C5_    38     1.54402   112.03523   -78.28704
   39    38 S   HC   _H3_    39     1.09730   108.79432    59.75320
   40    38 S   CT   _C6_    40     1.53812   108.63948   178.47453
   41    40 S   HC   _H4_    41     1.09486   110.73433   173.42031
   42    38 S   OS   _O33    80     1.43042   109.52315   -59.53578
   43    40 S   CO   _C7_    42     1.53553   112.55360    51.51453
   44    43 S   HC   _H5_    43     1.09639   107.50412  -165.69011
   45    40 S   OH   _O41    78     1.43071   109.17993   -68.74989
   46    45 S   HO   _H27    79     0.97264   107.55900   -62.74341
   47    42 S   CT   _C4_    81     1.42056   113.97089   161.67138
   48    47 S   HC   _H13    82     1.09320   108.05946  -174.14321
   49    47 S   HC   _H14    83     1.09262   111.07471    67.42869
   50    47 S   HC   _H15    84     1.09386   110.78905   -55.44552
   51    43 S   OS   _O34    44     1.43212   112.20085   -50.16992
   52    43 S   OS   _O36    52     1.42854   109.08822    76.72640
   53    33 S   CT   _C8_    45     1.54387   112.36261   154.55862
   54    53 S   HC   _H6_    46     1.09861   107.23563   -66.02384
   55    52 S   CT   _C11    53     1.42600   113.46483   162.82618
   56    55 S   HC   _H8_    54     1.09528   110.93768    41.40884
   57    53 S   CT   _C10    47     1.53584   117.44552    53.10918
   58    57 S   HC   _H16    48     1.08998   113.15656    66.66202
   59    57 S   HC   _H17    49     1.09299   111.64665   -55.86130
   60    55 S   CT   _C12    55     1.51327   109.60605   166.42646
   61    60 S   HC   _H9_    56     1.09368   113.65111   -48.48901
   62    57 S   OH   _O35    50     1.42741   108.94213  -173.83957
   63    62 S   HO   _H18    51     0.97238   106.96956  -178.73762
   64    60 S   CT   _C13    57     1.52320   101.95991    71.28908
   65    64 S   HC   _H19    58     1.09263   114.06236   153.03280
   66    64 S   HC   _H20    59     1.09511   111.57113   -83.10100
   67    60 S   OS   _O38    67     1.43360   108.88449  -169.12703
   68    64 S   OS   _O37    60     1.44387   105.32434    32.80571
   69    55 S   CT   _C14    61     1.52515   111.66004   -86.72950
   70    69 S   HC   _H10    62     1.09234   113.16335    46.37929
   71    69 S   CT   _C15    63     1.53865   109.09480   172.32842
   72    71 S   HC   _H11    64     1.09788   110.21423   175.70874
   73    71 S   CO   _C16    65     1.55033   110.71256    55.83436
   74    73 S   HC   _H12    66     1.09722   108.56219  -152.30357
   75    71 S   OS   _O40    73     1.43499   110.73275   -63.20321
   76    73 S   OS   _O39    68     1.43475   108.46114    90.96752
   77    75 S   CT   _C18    74     1.42096   113.58674   -75.92184
   78    77 S   HC   _H24    75     1.09348   108.10720  -174.71242
   79    77 S   HC   _H25    76     1.09289   111.02564    66.86441
   80    77 S   HC   _H26    77     1.09408   110.74858   -56.05631
   81    76 S   CT   _C17    69     1.42139   112.46078   167.91582
   82    81 S   HC   _H21    70     1.09332   108.22853  -179.22772
   83    81 S   HC   _H22    71     1.09389   110.77530    62.02043
   84    81 S   HC   _H23    72     1.09414   110.58387   -60.48986
  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
  16   8   2   1   1  17   7  11   7   7  12   5   3   1   3   2
   1   1   8  11   6   4  14   8   4   3   2  12   7   1   1   8
   4   3   9   6   8   4  10   5   8   3   5   4   3   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    53    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    51    53    54    57    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    51    53    54    57    58    59    62    45    42    47  
   38    39    40    51    53    54    57    42  
   36    37  
   37  
    0  
   39    40    41    43    44    51    53    54    57    52    45    46    42    47    48    49    50  
   40    41    43    53    45    42    47  
   41    43    44    51    53    52    55    45    46    42    47  
   43    44    51    52    45    46    42  
   47    48    49    50    43    45    53  
   44    51    53    54    57    52    55    56    60    69    45    46  
   51    53    52    55    45  
   46    51    52  
    0  
   48    49    50  
   49    50  
   50  
    0  
   53    54    57    58    59    62    52    55  
   55    56    60    61    64    68    69    70    71    67    53  
   54    57    58    59    62    63  
   57    58    59    62  
   56    60    61    64    65    66    68    69    70    71    72    73    67    75  
   60    61    64    68    69    70    71    67  
   58    59    62    63  
   59    62    63  
   62    63  
   61    64    65    66    68    69    70    71    73    74    67    76  
   64    65    66    68    69    73    67  
   63  
    0  
   65    66    68    69    70    71    73    67  
   66    68    69    67  
   68    69    67  
   76    81    75    68    69    71    72    73    74  
   69    70    71    72    73    75  
   70    71    72    73    74    76    75    77  
   71    72    73    75  
   72    73    74    76    81    75    77    78    79    80  
   73    74    76    75    77  
   74    76    81    82    83    84    75    77  
   76    81    75  
   77    78    79    80    76  
   81    82    83    84  
   78    79    80  
   79    80  
   80  
    0  
   82    83    84  
   83    84  
   84  
    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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   51   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   52   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   53   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   62   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   63   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   64   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   68   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   69   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   75   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   76   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.030000   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    53   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   250.000  1.527
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    51   320.000  1.380
   43    52   320.000  1.380
   51    53   320.000  1.410
   53    54   340.000  1.090
   53    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    62   320.000  1.410
   62    63   553.000  0.945
   52    55   320.000  1.410
   55    56   340.000  1.090
   55    60   268.000  1.529
   55    69   268.000  1.529
   60    61   340.000  1.090
   60    64   268.000  1.529
   60    67   320.000  1.410
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    68   320.000  1.410
   68    69   320.000  1.410
   69    70   340.000  1.090
   69    71   268.000  1.529
   71    72   340.000  1.090
   71    73   250.000  1.527
   71    75   320.000  1.410
   73    74   340.000  1.090
   73    67   320.000  1.380
   73    76   320.000  1.380
   76    81   320.000  1.410
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   75    77   320.000  1.410
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   45    46   553.000  0.945
   42    47   320.000  1.410
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   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  111.63000
   29    33    53    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    53    51    50.00000  109.50000
   33    53    54    37.50000  110.70000
   33    53    57    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    75.00000  109.43000
   38    40    45    50.00000  109.50000
   38    42    47    60.00000  109.50000
   40    38    39    37.50000  110.70000
   40    43    44    45.00000  112.01100
   40    43    51    90.00000  108.56700
   40    43    52    90.00000  108.56700
   40    45    46    55.00000  108.50000
   43    40    41    45.00000  108.72000
   43    51    53    60.00000  109.50000
   43    52    55    60.00000  109.50000
   51    43    44    35.00000  109.50000
   51    53    54    35.00000  109.50000
   51    53    57    50.00000  109.50000
   53    33    34    37.50000  110.70000
   53    33    38    58.35000  112.70000
   53    57    58    37.50000  110.70000
   53    57    59    37.50000  110.70000
   53    57    62    50.00000  109.50000
   57    53    54    37.50000  110.70000
   57    62    63    55.00000  108.50000
   59    57    58    33.00000  107.80000
   62    57    58    35.00000  109.50000
   62    57    59    35.00000  109.50000
   52    43    44    35.00000  109.50000
   52    43    51    92.60000  111.55000
   52    55    56    35.00000  109.50000
   52    55    60    50.00000  109.50000
   52    55    69    50.00000  109.50000
   55    60    61    37.50000  110.70000
   55    60    64    58.35000  112.70000
   55    60    67    50.00000  109.50000
   55    69    68    50.00000  109.50000
   55    69    70    37.50000  110.70000
   55    69    71    58.35000  112.70000
   60    55    56    37.50000  110.70000
   60    64    65    37.50000  110.70000
   60    64    66    37.50000  110.70000
   60    64    68    50.00000  109.50000
   60    67    73    60.00000  109.50000
   64    60    61    37.50000  110.70000
   64    68    69    60.00000  109.50000
   66    64    65    33.00000  107.80000
   68    64    65    35.00000  109.50000
   68    64    66    35.00000  109.50000
   68    69    70    35.00000  109.50000
   68    69    71    50.00000  109.50000
   69    55    56    37.50000  110.70000
   69    55    60    58.35000  112.70000
   69    71    72    37.50000  110.70000
   69    71    73    75.00000  109.43000
   69    71    75    50.00000  109.50000
   71    69    70    37.50000  110.70000
   71    73    74    45.00000  112.01100
   71    73    67    90.00000  108.56700
   71    73    76    90.00000  108.56700
   71    75    77    60.00000  109.50000
   73    71    72    45.00000  108.72000
   73    76    81    60.00000  109.50000
   67    60    61    35.00000  109.50000
   67    60    64    50.00000  109.50000
   67    73    74    35.00000  109.50000
   76    73    74    35.00000  109.50000
   76    73    67    92.60000  111.55000
   76    81    82    35.00000  109.50000
   76    81    83    35.00000  109.50000
   76    81    84    35.00000  109.50000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   75    71    72    35.00000  109.50000
   75    71    73    90.00000  109.38000
   75    77    78    35.00000  109.50000
   75    77    79    35.00000  109.50000
   75    77    80    35.00000  109.50000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   45    40    41    35.00000  109.50000
   45    40    43    90.00000  111.58700
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    47    48    35.00000  109.50000
   42    47    49    35.00000  109.50000
   42    47    50    35.00000  109.50000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    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   0.01700  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    53   0.01700  1.0 1.0
   24    29    33    53  -0.23550 -1.0 2.0
   24    29    33    53   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   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    53    51   0.56750  1.0 1.0
   29    33    53    51  -0.07550 -1.0 2.0
   29    33    53    51   0.20000  1.0 3.0
   29    33    53    54   0.15000  1.0 3.0
   29    33    53    57   0.44750  1.0 1.0
   29    33    53    57  -0.17800 -1.0 2.0
   29    33    53    57   0.20200  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   3.97050  1.0 1.0
   33    38    40    45   0.86500  1.0 1.0
   33    38    40    45  -0.17500 -1.0 2.0
   33    38    40    45   0.20800  1.0 3.0
   33    38    42    47   0.06250  1.0 1.0
   33    38    42    47  -0.01100 -1.0 2.0
   33    38    42    47   0.28050  1.0 3.0
   33    53    57    58   0.15000  1.0 3.0
   33    53    57    59   0.15000  1.0 3.0
   33    53    57    62   0.86500  1.0 1.0
   33    53    57    62  -0.17500 -1.0 2.0
   33    53    57    62   0.20800  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   0.23400  1.0 3.0
   34    33    53    51   0.23400  1.0 3.0
   34    33    53    54   0.15000  1.0 3.0
   34    33    53    57   0.15000  1.0 3.0
   38    33    53    51   0.62750  1.0 1.0
   38    33    53    51  -0.30950 -1.0 2.0
   38    33    53    51   0.27300  1.0 3.0
   38    33    53    54   0.15000  1.0 3.0
   38    33    53    57   0.56750  1.0 1.0
   38    33    53    57  -0.07550 -1.0 2.0
   38    33    53    57   0.20000  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    51   0.62750  1.0 1.0
   38    40   -43    51  -0.30950 -1.0 2.0
   38    40   -43    51   0.27300  1.0 3.0
   38    40    43    52   0.62750  1.0 1.0
   38    40    43    52  -0.30950 -1.0 2.0
   38    40    43    52   0.27300  1.0 3.0
   38    40    45    46  -0.11600  1.0 1.0
   38    40    45    46  -0.09450 -1.0 2.0
   38    40    45    46   0.21250  1.0 3.0
   38    42    47    48   0.37050  1.0 3.0
   38    42    47    49   0.37050  1.0 3.0
   38    42    47    50   0.37050  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    47   0.37050  1.0 3.0
   40    38    42    47   0.06250  1.0 1.0
   40    38    42    47  -0.01100 -1.0 2.0
   40    38    42    47   0.28050  1.0 3.0
   40    43    51    53   0.06250  1.0 1.0
   40    43    51    53  -0.01100 -1.0 2.0
   40    43    51    53   0.28050  1.0 3.0
   40    43    52    55   0.06250  1.0 1.0
   40    43    52    55  -0.01100 -1.0 2.0
   40    43    52    55   0.28050  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    43    52   0.23400  1.0 3.0
   41    40    45    46   0.19450  1.0 3.0
   43    40    45    46  -0.11600  1.0 1.0
   43    40    45    46  -0.09450 -1.0 2.0
   43    40    45    46   0.21250  1.0 3.0
   43    51   -53    33   0.06250  1.0 1.0
   43    51   -53    33  -0.01100 -1.0 2.0
   43    51   -53    33   0.28050  1.0 3.0
   43    51    53    54   0.37050  1.0 3.0
   43    51    53    57   0.06250  1.0 1.0
   43    51    53    57  -0.01100 -1.0 2.0
   43    51    53    57   0.28050  1.0 3.0
   43    52    55    56   0.37050  1.0 3.0
   43    52    55    60   0.06250  1.0 1.0
   43    52    55    60  -0.01100 -1.0 2.0
   43    52    55    60   0.28050  1.0 3.0
   43    52    55    69   0.06250  1.0 1.0
   43    52    55    69  -0.01100 -1.0 2.0
   43    52    55    69   0.28050  1.0 3.0
   44    43    51    53   0.37050  1.0 3.0
   44    43    52    55   0.37050  1.0 3.0
   51    43    52    55  -0.53350  1.0 1.0
   51    43    52    55  -0.78350 -1.0 2.0
   51    43    52    55   0.33750  1.0 3.0
   51    53    57    58   0.23400  1.0 3.0
   51    53    57    59   0.23400  1.0 3.0
   51    53    57    62   3.69350  1.0 1.0
   51    53    57    62  -1.82950 -1.0 2.0
   53    33    38    39   0.15000  1.0 3.0
   53    33   -38    40   0.56750  1.0 1.0
   53    33   -38    40  -0.07550 -1.0 2.0
   53    33   -38    40   0.20000  1.0 3.0
   53    33    38    42   0.62750  1.0 1.0
   53    33    38    42  -0.30950 -1.0 2.0
   53    33    38    42   0.27300  1.0 3.0
   53    57    62    63  -0.11600  1.0 1.0
   53    57    62    63  -0.09450 -1.0 2.0
   53    57    62    63   0.21250  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   54    53    57    62   0.23400  1.0 3.0
   58    57    62    63   0.19450  1.0 3.0
   59    57    62    63   0.19450  1.0 3.0
   52    43    51    53  -0.81800  1.0 1.0
   52    55    60    61   0.23400  1.0 3.0
   52    55    60    64   0.62750  1.0 1.0
   52    55    60    64  -0.30950 -1.0 2.0
   52    55    60    64   0.27300  1.0 3.0
   52    55    60    67   1.11900  1.0 1.0
   52    55    60    67  -1.16350 -1.0 2.0
   52    55    60    67  -0.34150  1.0 3.0
   52    55    69    68   1.11900  1.0 1.0
   52    55    69    68  -1.16350 -1.0 2.0
   52    55    69    68  -0.34150  1.0 3.0
   52    55    69    70   0.23400  1.0 3.0
   52    55    69    71   0.62750  1.0 1.0
   52    55    69    71  -0.30950 -1.0 2.0
   52    55    69    71   0.27300  1.0 3.0
   55    60    64    65   0.15000  1.0 3.0
   55    60    64    66   0.15000  1.0 3.0
   55    60   -64    68   0.62750  1.0 1.0
   55    60   -64    68  -0.30950 -1.0 2.0
   55    60   -64    68   0.27300  1.0 3.0
   55    60    67    73   0.06250  1.0 1.0
   55    60    67    73  -0.01100 -1.0 2.0
   55    60    67    73   0.28050  1.0 3.0
   55    69    71    72   0.15000  1.0 3.0
   55    69   -71    73   3.97050  1.0 1.0
   55    69    71    75   0.62750  1.0 1.0
   55    69    71    75  -0.30950 -1.0 2.0
   55    69    71    75   0.27300  1.0 3.0
   56    55    60    61   0.15000  1.0 3.0
   56    55    60    64   0.15000  1.0 3.0
   56    55    60    67   0.23400  1.0 3.0
   56    55    69    68   0.23400  1.0 3.0
   56    55    69    70   0.15000  1.0 3.0
   56    55    69    71   0.15000  1.0 3.0
   60    55   -69    68   0.62750  1.0 1.0
   60    55   -69    68  -0.30950 -1.0 2.0
   60    55   -69    68   0.27300  1.0 3.0
   60    55    69    70   0.15000  1.0 3.0
   60    55    69    71   0.56750  1.0 1.0
   60    55    69    71  -0.07550 -1.0 2.0
   60    55    69    71   0.20000  1.0 3.0
   60    64   -68    69   0.06250  1.0 1.0
   60    64   -68    69  -0.01100 -1.0 2.0
   60    64   -68    69   0.28050  1.0 3.0
   61    60    64    65   0.15000  1.0 3.0
   61    60    64    66   0.15000  1.0 3.0
   61    60    64    68   0.23400  1.0 3.0
   61    60    67    73   0.37050  1.0 3.0
   64    60    67    73   0.06250  1.0 1.0
   64    60    67    73  -0.01100 -1.0 2.0
   64    60    67    73   0.28050  1.0 3.0
   64    68   -69    55   0.06250  1.0 1.0
   64    68   -69    55  -0.01100 -1.0 2.0
   64    68   -69    55   0.28050  1.0 3.0
   64    68    69    70   0.37050  1.0 3.0
   64    68    69    71   0.06250  1.0 1.0
   64    68    69    71  -0.01100 -1.0 2.0
   64    68    69    71   0.28050  1.0 3.0
   65    64    68    69   0.37050  1.0 3.0
   66    64    68    69   0.37050  1.0 3.0
   68    69    71    72   0.23400  1.0 3.0
   68    69    71    73   0.62750  1.0 1.0
   68    69    71    73  -0.30950 -1.0 2.0
   68    69    71    73   0.27300  1.0 3.0
   68    69    71    75   1.11900  1.0 1.0
   68    69    71    75  -1.16350 -1.0 2.0
   68    69    71    75  -0.34150  1.0 3.0
   69    55    60    61   0.15000  1.0 3.0
   69    55   -60    64   0.56750  1.0 1.0
   69    55   -60    64  -0.07550 -1.0 2.0
   69    55   -60    64   0.20000  1.0 3.0
   69    55    60    67   0.62750  1.0 1.0
   69    55    60    67  -0.30950 -1.0 2.0
   69    55    60    67   0.27300  1.0 3.0
   69    71    73    74   0.15000  1.0 3.0
   69    71   -73    67   0.62750  1.0 1.0
   69    71   -73    67  -0.30950 -1.0 2.0
   69    71   -73    67   0.27300  1.0 3.0
   69    71    73    76   0.62750  1.0 1.0
   69    71    73    76  -0.30950 -1.0 2.0
   69    71    73    76   0.27300  1.0 3.0
   69    71    75    77   0.06250  1.0 1.0
   69    71    75    77  -0.01100 -1.0 2.0
   69    71    75    77   0.28050  1.0 3.0
   70    69    71    72   0.15000  1.0 3.0
   70    69    71    73   0.15000  1.0 3.0
   70    69    71    75   0.23400  1.0 3.0
   71    73   -67    60   0.06250  1.0 1.0
   71    73   -67    60  -0.01100 -1.0 2.0
   71    73   -67    60   0.28050  1.0 3.0
   71    73    76    81   0.06250  1.0 1.0
   71    73    76    81  -0.01100 -1.0 2.0
   71    73    76    81   0.28050  1.0 3.0
   71    75    77    78   0.37050  1.0 3.0
   71    75    77    79   0.37050  1.0 3.0
   71    75    77    80   0.37050  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    67   0.23400  1.0 3.0
   72    71    73    76   0.23400  1.0 3.0
   72    71    75    77   0.37050  1.0 3.0
   73    71    75    77   0.06250  1.0 1.0
   73    71    75    77  -0.01100 -1.0 2.0
   73    71    75    77   0.28050  1.0 3.0
   73    76    81    82   0.37050  1.0 3.0
   73    76    81    83   0.37050  1.0 3.0
   73    76    81    84   0.37050  1.0 3.0
   74    73    67    60   0.37050  1.0 3.0
   74    73    76    81   0.37050  1.0 3.0
   67    60    64    65   0.23400  1.0 3.0
   67    60    64    66   0.23400  1.0 3.0
   67    60    64    68   1.11900  1.0 1.0
   67    60    64    68  -1.16350 -1.0 2.0
   67    60    64    68  -0.34150  1.0 3.0
   67    73    76    81  -0.53350  1.0 1.0
   67    73    76    81  -0.78350 -1.0 2.0
   67    73    76    81   0.33750  1.0 3.0
   76    73    67    60  -0.53350  1.0 1.0
   76    73    67    60  -0.78350 -1.0 2.0
   76    73    67    60   0.33750  1.0 3.0
   75    71    73    74   0.23400  1.0 3.0
   75    71    73    67   1.11900  1.0 1.0
   75    71    73    67  -1.16350 -1.0 2.0
   75    71    73    67  -0.34150  1.0 3.0
   75    71    73    76   1.11900  1.0 1.0
   75    71    73    76  -1.16350 -1.0 2.0
   75    71    73    76  -0.34150  1.0 3.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    51   3.69350  1.0 1.0
   45    40    43    51  -1.82950 -1.0 2.0
   45    40    43    52   3.69350  1.0 1.0
   45    40    43    52  -1.82950 -1.0 2.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   3.69350  1.0 1.0
   42    38    40    45  -1.82950 -1.0 2.0
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
END
