* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    160    230     459
    1     0 S   NP   _N1_     1    29.53404    93.03180   -17.89809
    2     1 S   H    _HN1     2     1.02957   105.15533    13.30000
    3     1 S   H    _H1_     3     1.02848    43.69067   112.39705
    4     1 S   H    _H2_     4     1.02790    67.14555   -90.44582
    5     1 S   CT   _CA1     5     1.50067   141.84248   172.32330
    6     5 S   HC   _HA1     6     1.09568   105.35008    19.80027
    7     5 S   CO3  _C1_     7     1.53849   112.14116  -100.65424
    8     7 S   O2Z  _O11     8     1.26410   115.08763   -51.21720
    9     7 S   O2Z  _O12     9     1.26208   114.90907   128.19128
   10     5 S   CT   _CB1    10     1.53082   107.46352   137.78278
   11    10 S   HC   HB11    11     1.09823   109.65395   -49.95788
   12    10 S   HC   HB12    12     1.09827   110.27007    66.57505
   13    10 S   CT   _CG1    13     1.53060   112.60286  -171.00250
   14    13 S   HC   HG11    14     1.09554   110.50538   -55.86191
   15    13 S   HC   HG12    15     1.09613   110.15258    63.30905
   16    13 S   C    _CD1    16     1.51772   111.91644  -176.35004
   17    16 S   O    _OE1    17     1.22742   123.09741   -11.56221
   18    16 S   N    _N2_    18     1.38603   111.84516   168.60852
   19    18 S   H    _HN2    19     1.01583   119.19353     2.55497
   20    18 S   CT1  _CA2    20     1.46202   123.17467  -177.37758
   21    20 S   HC   _HA2    21     1.09730   109.34360    -9.74479
   22    20 S   C    _C2_    22     1.53410   108.67409  -125.51048
   23    22 S   O    _O2_    23     1.23022   122.15676  -146.97790
   24    20 S   CT   _CB2    32     1.53442   111.42429   112.03929
   25    24 S   HC   HB21    33     1.09497   109.78744    59.61382
   26    24 S   HC   HB22    34     1.09536   110.32035   177.42694
   27    22 S   N    _N3_    24     1.38482   113.44451    40.43580
   28    27 S   H    _HN3    25     1.01521   118.91585    -0.66323
   29    24 S   S    _SG2    35     1.83096   111.80426   -63.67145
   30    27 S   CT   _CA3    26     1.45466   123.53639   175.12890
   31    30 S   HC   HA31    27     1.09518   109.34397    22.07550
   32    30 S   HC   HA32    28     1.09500   107.08489   139.09865
   33    29 S   CT   _C9_    36     1.84636   100.39097   125.22843
   34    33 S   HC   _H7_    37     1.09722   108.48268   -31.85347
   35    30 S   CO3  _C3_    29     1.52929   113.07834  -101.48049
   36    35 S   O2Z  _O31    30     1.26410   115.39656   -44.26688
   37    35 S   O2Z  _O32    31     1.26356   114.98905   136.67091
   38    33 S   CT   _C5_    38     1.54484   109.28682    87.07010
   39    38 S   HC   _H3_    39     1.09958   110.00685    49.06613
   40    38 S   CT   _C6_    40     1.53848   111.04238   169.97018
   41    40 S   HC   _H4_    41     1.09698   109.57989    74.37955
   42    38 S   OS   _O33    80     1.43675   108.22468   -71.34302
   43    40 S   CO   _C7_    42     1.53066   111.70998   -47.82043
   44    43 S   HC   _H5_    43     1.09652   110.14651   -66.25412
   45    40 S   OH   _O41    78     1.43031   109.88206  -169.20094
   46    45 S   HO   _H27    79     0.97224   108.20406    64.43778
   47    42 S   CT   _C4_    81     1.42088   113.52391   140.10483
   48    47 S   HC   _H13    82     1.09334   108.17844  -179.90721
   49    47 S   HC   _H14    83     1.09258   111.23092    61.10612
   50    47 S   HC   _H15    84     1.09422   110.38820   -61.47749
   51    43 S   OS   _O34    44     1.42370   109.34288    54.90617
   52    43 S   OS   _O36    52     1.43359   107.45886   175.26807
   53    33 S   CT   _C8_    45     1.54136   110.27056  -150.47272
   54    53 S   HC   _H6_    46     1.09849   111.58249   -57.62935
   55    52 S   CT   _C11    53     1.42655   113.56517   173.26705
   56    55 S   HC   _H8_    54     1.09521   110.67085    46.91283
   57    53 S   CT   _C10    47     1.53289   113.23130    66.08577
   58    57 S   HC   _H16    48     1.09525   110.77463    66.59123
   59    57 S   HC   _H17    49     1.09196   112.41199   -56.15404
   60    55 S   CT   _C12    55     1.51404   109.45680   171.31581
   61    60 S   HC   _H9_    56     1.09383   113.59837   -47.77907
   62    57 S   OH   _O35    50     1.42623   109.11641  -174.93322
   63    62 S   HO   _H18    51     0.97631   106.71447  -172.58161
   64    60 S   CT   _C13    57     1.52326   101.93384    72.01399
   65    64 S   HC   _H19    58     1.09266   114.05784   153.16823
   66    64 S   HC   _H20    59     1.09502   111.59087   -82.96702
   67    60 S   OS   _O38    67     1.43386   109.00042  -168.49962
   68    64 S   OS   _O37    60     1.44369   105.31784    32.94990
   69    55 S   CT   _C14    61     1.52546   112.42841   -81.60496
   70    69 S   HC   _H10    62     1.09177   113.51093    46.38660
   71    69 S   CT   _C15    63     1.53913   108.98403   172.15210
   72    71 S   HC   _H11    64     1.09782   110.20727   176.19733
   73    71 S   CO   _C16    65     1.55007   110.66230    56.29202
   74    73 S   HC   _H12    66     1.09723   108.57858  -152.64937
   75    71 S   OS   _O40    73     1.43513   110.95454   -62.71590
   76    73 S   OS   _O39    68     1.43465   108.48694    90.59526
   77    75 S   CT   _C18    74     1.42073   113.79001   -73.37990
   78    77 S   HC   _H24    75     1.09352   108.09626  -173.10312
   79    77 S   HC   _H25    76     1.09299   110.94452    68.63500
   80    77 S   HC   _H26    77     1.09404   110.84097   -54.35917
   81    76 S   CT   _C17    69     1.42138   112.45670   167.97061
   82    81 S   HC   _H21    70     1.09332   108.22853  -179.24282
   83    81 S   HC   _H22    71     1.09390   110.77684    62.00387
   84    81 S   HC   _H23    72     1.09414   110.58347   -60.50609
  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
