* LIGAND DATABASE FILE (OPLS2005)
*
001      82    85    164    268     495
    1     0 S   NP   _N1_     1    28.78839    94.11725   -20.31417
    2     1 S   H    _HN1     2     1.02957    95.71963    23.41747
    3     1 S   H    _H1_     3     1.02841    31.99144   136.75473
    4     1 S   H    _H2_     4     1.02776    83.96604   -84.46750
    5     1 S   CT   _CA1     5     1.50083   141.48547   156.97159
    6     5 S   HC   _HA1     6     1.09566   105.31128    48.00927
    7     5 S   CO3  _C1_     7     1.53812   112.28864   -72.41951
    8     7 S   O2Z  _O11     8     1.26365   114.97543   -45.80230
    9     7 S   O2Z  _O12     9     1.26211   114.86020   133.47294
   10     5 S   CT   _CB1    10     1.53072   107.47922   166.07547
   11    10 S   HC   HB11    11     1.09821   109.56073   -49.85232
   12    10 S   HC   HB12    12     1.09830   110.30909    66.73738
   13    10 S   CT   _CG1    13     1.53019   112.61619  -170.93202
   14    13 S   HC   HG11    14     1.09561   110.41016   -59.01147
   15    13 S   HC   HG12    15     1.09621   110.14660    60.23358
   16    13 S   C    _CD1    16     1.51752   112.11138  -179.33618
   17    16 S   O    _OE1    17     1.22732   123.19401    -8.66322
   18    16 S   N    _N2_    18     1.38620   111.70072   171.39474
   19    18 S   H    _HN2    19     1.01584   119.09481     2.42059
   20    18 S   CT1  _CA2    20     1.46248   123.26018  -176.22706
   21    20 S   HC   _HA2    21     1.09728   109.36685   -12.40903
   22    20 S   C    _C2_    22     1.53346   108.50636  -128.31560
   23    22 S   O    _O2_    23     1.23014   122.21966  -145.80475
   24    20 S   CT   _CB2    32     1.53502   111.27352   109.42058
   25    24 S   HC   HB21    33     1.09589   109.55586    57.34891
   26    24 S   HC   HB22    34     1.09470   110.49359   176.31921
   27    22 S   N    _N3_    24     1.38501   113.36543    41.53703
   28    27 S   H    _HN3    25     1.01529   118.90984    -0.57164
   29    24 S   S    _SG2    35     1.82758   111.58912   -63.33981
   30    27 S   CT   _CA3    26     1.45450   123.43644   175.11589
   31    30 S   HC   HA31    27     1.09524   109.22024    24.66254
   32    30 S   HC   HA32    28     1.09495   107.12492   141.66511
   33    29 S   CT   _C20    36     1.85735    99.77291   168.46341
   34    33 S   HC   _H6_    37     1.09576   106.57720   -28.29815
   35    30 S   CO3  _C3_    29     1.52928   113.13254   -98.80258
   36    35 S   O2Z  _O31    30     1.26401   115.41360   -44.23591
   37    35 S   O2Z  _O32    31     1.26357   114.97687   136.70217
   38    33 S   CT   _C19    38     1.53126   107.42410    87.24498
   39    38 S   HC   _H23    39     1.09634   111.20885   -49.47079
   40    38 S   HC   _H24    40     1.09546   111.03962  -168.03376
   41    38 S   CO4  _C18    41     1.50957   111.33490    71.97139
   42    41 S   O    _O35    42     1.22943   121.82404  -150.61948
   43    41 S   CM   _C17    43     1.48177   118.32461    33.17028
   44    43 S   HC   _H22    44     1.08501   116.15942   171.84842
   45    43 S   CM   _C16    45     1.34449   121.71328    -3.70951
   46    45 S   CT   _C15    46     1.50823   119.01910   171.89104
   47    46 S   HC   _H20    47     1.09745   108.57622  -102.89811
   48    46 S   HC   _H21    48     1.09720   111.13266    13.53460
   49    46 S   CT   _C14    49     1.52217   113.10531   135.80965
   50    49 S   HC   _H18    50     1.09478   107.42360   176.59872
   51    49 S   HC   _H19    51     1.09758   109.85241   -67.37514
   52    49 S   CT   _C9_    52     1.53780   111.75080    55.13702
   53    52 S   HC   _H4_    53     1.09582   107.74197    60.49778
   54    52 S   CT   _C10    54     1.55460   111.84268   179.51382
   55    54 S   HC   _H5_    55     1.10116   107.30249    60.54161
   56    52 S   CT   _C8_    72     1.56026   108.92386   -58.41009
   57    56 S   HC   _H3_    73     1.09798   104.02931   -61.83584
   58    54 S   CT   _C11    56     1.52707   114.84022   -57.03928
   59    58 S   HC   _H14    57     1.09466   111.36651    57.79514
   60    58 S   HC   _H15    58     1.09563   110.81413   -60.29547
   61    33 S   CT   _C21    74     1.58229   114.23296  -147.75022
   62    58 S   CT   _C12    59     1.51947   110.27092   177.24636
   63    62 S   HC   _H16    60     1.09652   109.23757   -78.16345
   64    62 S   HC   _H17    61     1.09595   108.66073   164.73205
   65    61 S   CT   _C22    75     1.55519   107.79174   167.91636
   66    65 S   HC   _H25    76     1.09517   111.56739   -50.71336
   67    65 S   HC   _H26    77     1.09438   112.33218  -171.43975
   68    65 S   HC   _H27    78     1.09621   111.92335    68.91826
   69    62 S   CO4  _C13    62     1.50754   116.31274    42.44962
   70    69 S   O    _O33    63     1.22901   121.15963   158.26962
   71    69 S   OS   _O34    64     1.35368   117.17591   -27.75664
   72    54 S   CT   _C5_    65     1.54189   111.97817   178.61266
   73    72 S   CT   _C6_    66     1.53610   108.56333   -58.61285
   74    73 S   HC   _H10    67     1.09826   109.44446   -64.75368
   75    73 S   HC   _H11    68     1.09756   110.29837  -179.84298
   76    72 S   CT   _C4_    79     1.54184   114.85340    64.92110
   77    76 S   HC   _H7_    80     1.09486   111.84874    66.10533
   78    76 S   HC   _H8_    81     1.09259   113.18138   -56.23203
   79    76 S   HC   _H9_    82     1.09686   110.19023  -177.03562
   80    73 S   CT   _C7_    69     1.52674   112.60366    57.13270
   81    80 S   HC   _H12    70     1.09449   108.92361    67.79931
   82    80 S   HC   _H13    71     1.09476   107.81516  -177.13816
  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
  18   8   2   1   1  10   5   4   6   3   9   3  15  11   6   5
  12   5   4  18   8  21   9  14   6  11   6   5   8   6   4   3
   4   2   1   1   5   2   9  10   9   5   4   4   2   1   1   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    61    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    45    56    61    65  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    45    46    52    80    56    57    61    65    66    67    68  
   38    39    40    41    45    56    61    65  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    56    61    65  
   40    41    42    43    61  
   41    42    43    61  
   42    43    44    45    46    61  
   43    44    45  
   44    45    46    47    48    49    56    61    65  
   45    46    61  
   46    47    48    49    50    51    52    80    56    57    61    65    66    67    68  
   47    48    49    50    51    52    53    54    56    61    65  
   48    49    50    51    52    61  
   49    50    51    52    61  
   50    51    52    53    54    55    58    72    80    56    57    61  
   51    52    53    54    56  
   52    53    54    56  
   53    54    55    58    59    60    62    71    72    73    80    81    82    56    57    61    65    76  
   54    55    58    72    80    56    57    61  
   55    58    59    60    62    63    64    69    71    72    73    74    75    80    56    57    61    76    77    78    79  
   58    59    60    62    71    72    73    56    76  
   57    61    65    66    67    68    58    72    73    74    75    80    81    82  
   61    65    73    80    81    82  
   59    60    62    63    64    69    70    71    72    73    76  
   60    62    63    64    69    72  
   62    63    64    69    72  
   65    66    67    68    73    80    81    82  
   63    64    69    70    71    72  
   64    69    70    71  
   69    70    71  
   66    67    68    80  
   67    68  
   68  
    0  
   70    71    72    73    76  
   71    72  
   72    73    74    75    80    76    77    78    79  
   73    74    75    80    81    82    76    77    78    79  
   74    75    80    81    82    76    77    78    79  
   75    80    81    82    76  
   80    81    82    76  
   77    78    79    80  
   78    79  
   79  
    0  
   81    82  
   82  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    61   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   317.000  1.522
   41    42   570.000  1.229
   41    43   320.000  1.462
   43    44   340.000  1.080
   43    45   549.000  1.340
   45    46   317.000  1.510
   45    61   317.000  1.510
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   268.000  1.529
   52    56   268.000  1.529
   54    55   340.000  1.090
   54    58   268.000  1.529
   54    72   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    62   268.000  1.529
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    69   317.000  1.522
   69    70   570.000  1.229
   69    71   214.000  1.327
   71    72   320.000  1.410
   72    73   268.000  1.529
   72    76   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    56   268.000  1.529
   56    57   340.000  1.090
   56    61   268.000  1.529
   61    65   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   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    61    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    63.00000  111.10000
   33    61    45    70.00000  112.02700
   33    61    56    58.35000  112.70000
   33    61    65    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    41    42    80.00000  120.40000
   38    41    43    65.00000  118.62400
   40    38    39    33.00000  107.80000
   41    38    39    35.00000  109.50000
   41    38    40    35.00000  109.50000
   41    43    44    40.00000  117.72500
   41    43    45    65.00000  118.96000
   43    41    42    80.00000  123.72100
   43    45    46    70.00000  124.00000
   43    45    61    70.00000  124.00000
   45    43    44    35.00000  120.00000
   45    46    47    35.00000  109.50000
   45    46    48    35.00000  109.50000
   45    46    49    70.00000  112.02700
   45    61    56    70.00000  112.02700
   45    61    65    70.00000  112.02700
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    58.35000  112.70000
   49    52    56    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    54    55    37.50000  110.70000
   52    54    58    58.35000  112.70000
   52    54    72    58.35000  112.70000
   52    56    80    58.35000  112.70000
   52    56    57    37.50000  110.70000
   52    56    61    58.35000  112.70000
   54    52    53    37.50000  110.70000
   54    58    59    37.50000  110.70000
   54    58    60    37.50000  110.70000
   54    58    62    58.35000  112.70000
   54    72    71    50.00000  109.50000
   54    72    73    58.35000  112.70000
   54    72    76    58.35000  112.70000
   58    54    55    37.50000  110.70000
   58    62    63    37.50000  110.70000
   58    62    64    37.50000  110.70000
   58    62    69    63.00000  111.10000
   60    58    59    33.00000  107.80000
   62    58    59    37.50000  110.70000
   62    58    60    37.50000  110.70000
   62    69    70    80.00000  120.40000
   62    69    71    81.00000  111.40000
   64    62    63    33.00000  107.80000
   69    62    63    35.00000  109.50000
   69    62    64    35.00000  109.50000
   69    71    72    83.00000  116.90000
   71    69    70    83.00000  123.40000
   71    72    73    50.00000  109.50000
   71    72    76    50.00000  109.50000
   72    54    55    37.50000  110.70000
   72    54    58    58.35000  112.70000
   72    73    74    37.50000  110.70000
   72    73    75    37.50000  110.70000
   72    73    80    58.35000  112.70000
   72    76    77    37.50000  110.70000
   72    76    78    37.50000  110.70000
   72    76    79    37.50000  110.70000
   73    80    81    37.50000  110.70000
   73    80    82    37.50000  110.70000
   73    80    56    58.35000  112.70000
   75    73    74    33.00000  107.80000
   80    73    74    37.50000  110.70000
   80    73    75    37.50000  110.70000
   80    56    57    37.50000  110.70000
   80    56    61    58.35000  112.70000
   82    80    81    33.00000  107.80000
   56    52    53    37.50000  110.70000
   56    52    54    58.35000  112.70000
   56    80    81    37.50000  110.70000
   56    80    82    37.50000  110.70000
   56    61    65    58.35000  112.70000
   61    33    34    37.50000  110.70000
   61    33    38    58.35000  112.70000
   61    45    46    65.00000  117.92700
   61    56    57    37.50000  110.70000
   61    65    66    37.50000  110.70000
   61    65    67    37.50000  110.70000
   61    65    68    37.50000  110.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   76    72    73    58.35000  112.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    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    61   0.01700  1.0 1.0
   24    29    33    61  -0.23550 -1.0 2.0
   24    29    33    61   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.56750  1.0 1.0
   29    33    38    41  -0.07550 -1.0 2.0
   29    33    38    41   0.20000  1.0 3.0
   29    33    61    45   0.56750  1.0 1.0
   29    33    61    45  -0.07550 -1.0 2.0
   29    33    61    45   0.20000  1.0 3.0
   29    33    61    56   0.44750  1.0 1.0
   29    33    61    56  -0.17800 -1.0 2.0
   29    33    61    56   0.20200  1.0 3.0
   29    33    61    65   0.44750  1.0 1.0
   29    33    61    65  -0.17800 -1.0 2.0
   29    33    61    65   0.20200  1.0 3.0
   33    38    41    42   0.30150 -1.0 2.0
   33    38    41    43   0.65300  1.0 1.0
   33    38    41    43  -0.03850 -1.0 2.0
   33    38    41    43   0.33900  1.0 3.0
   33    61    65    66   0.15000  1.0 3.0
   33    61    65    67   0.15000  1.0 3.0
   33    61    65    68   0.15000  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    41  -0.11250  1.0 3.0
   34    33    61    45   0.15000  1.0 3.0
   34    33    61    56   0.15000  1.0 3.0
   34    33    61    65   0.15000  1.0 3.0
   38    33    61    45   0.34400  1.0 1.0
   38    33    61    45   0.09450 -1.0 2.0
   38    33    61    45   0.11100  1.0 3.0
   38    33    61    56   0.56750  1.0 1.0
   38    33    61    56  -0.07550 -1.0 2.0
   38    33    61    56   0.20000  1.0 3.0
   38    33    61    65   0.56750  1.0 1.0
   38    33    61    65  -0.07550 -1.0 2.0
   38    33    61    65   0.20000  1.0 3.0
   38    41    43    44   0.04550  1.0 1.0
   38    41    43    44   0.83000 -1.0 2.0
   38    41    43    44  -0.04000  1.0 3.0
   38    41   -43    45  -0.33500  1.0 1.0
   38    41   -43    45   1.06600 -1.0 2.0
   38    41   -43    45  -0.14000  1.0 3.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   40    38    41    42   0.00000  1.0 1.0
   40    38    41    43   0.00000  1.0 1.0
   41    43    45    46   7.00000 -1.0 2.0
   41    43    45    61   7.00000 -1.0 2.0
   42    41    43    44   0.00000  1.0 1.0
   42    41    43    45   1.00000 -1.0 2.0
   43    45    46    47   0.00000  1.0 1.0
   43    45    46    48   0.00000  1.0 1.0
   43    45    46    49   0.09850  1.0 1.0
   43    45    46    49   0.15250 -1.0 2.0
   43    45    46    49  -0.50650  1.0 3.0
   43    45   -61    33   0.09850  1.0 1.0
   43    45   -61    33   0.15250 -1.0 2.0
   43    45   -61    33  -0.50650  1.0 3.0
   43    45    61    56   0.09850  1.0 1.0
   43    45    61    56   0.15250 -1.0 2.0
   43    45    61    56  -0.50650  1.0 3.0
   43    45    61    65   0.09850  1.0 1.0
   43    45    61    65   0.15250 -1.0 2.0
   43    45    61    65  -0.50650  1.0 3.0
   44    43    45    46   7.00000 -1.0 2.0
   44    43    45    61   7.00000 -1.0 2.0
   45    46    49    50   0.15000  1.0 3.0
   45    46    49    51   0.15000  1.0 3.0
   45    46    49    52   0.34400  1.0 1.0
   45    46    49    52   0.09450 -1.0 2.0
   45    46    49    52   0.11100  1.0 3.0
   45    61    65    66   0.15000  1.0 3.0
   45    61    65    67   0.15000  1.0 3.0
   45    61    65    68   0.15000  1.0 3.0
   46    45    61    33   0.46850  1.0 1.0
   46    45    61    33   0.08550 -1.0 2.0
   46    45    61    33   0.09800  1.0 3.0
   46    45    61    56   0.46850  1.0 1.0
   46    45    61    56   0.08550 -1.0 2.0
   46    45    61    56   0.09800  1.0 3.0
   46    45    61    65   0.46850  1.0 1.0
   46    45    61    65   0.08550 -1.0 2.0
   46    45    61    65   0.09800  1.0 3.0
   46    49    52    53   0.15000  1.0 3.0
   46    49    52    54   0.56750  1.0 1.0
   46    49    52    54  -0.07550 -1.0 2.0
   46    49    52    54   0.20000  1.0 3.0
   46    49   -52    56   0.56750  1.0 1.0
   46    49   -52    56  -0.07550 -1.0 2.0
   46    49   -52    56   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52    54    55   0.15000  1.0 3.0
   49    52    54    58   0.56750  1.0 1.0
   49    52    54    58  -0.07550 -1.0 2.0
   49    52    54    58   0.20000  1.0 3.0
   49    52    54    72   0.56750  1.0 1.0
   49    52    54    72  -0.07550 -1.0 2.0
   49    52    54    72   0.20000  1.0 3.0
   49    52    56    80   0.56750  1.0 1.0
   49    52    56    80  -0.07550 -1.0 2.0
   49    52    56    80   0.20000  1.0 3.0
   49    52    56    57   0.15000  1.0 3.0
   49    52    56    61   0.56750  1.0 1.0
   49    52    56    61  -0.07550 -1.0 2.0
   49    52    56    61   0.20000  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    56   0.15000  1.0 3.0
   52    54    58    59   0.15000  1.0 3.0
   52    54    58    60   0.15000  1.0 3.0
   52    54    58    62   0.56750  1.0 1.0
   52    54    58    62  -0.07550 -1.0 2.0
   52    54    58    62   0.20000  1.0 3.0
   52    54    72    71   0.62750  1.0 1.0
   52    54    72    71  -0.30950 -1.0 2.0
   52    54    72    71   0.27300  1.0 3.0
   52    54    72    73   0.56750  1.0 1.0
   52    54    72    73  -0.07550 -1.0 2.0
   52    54    72    73   0.20000  1.0 3.0
   52    54    72    76   0.56750  1.0 1.0
   52    54    72    76  -0.07550 -1.0 2.0
   52    54    72    76   0.20000  1.0 3.0
   52    56    61    33   0.56750  1.0 1.0
   52    56    61    33  -0.07550 -1.0 2.0
   52    56    61    33   0.20000  1.0 3.0
   52    56   -61    45   0.34400  1.0 1.0
   52    56   -61    45   0.09450 -1.0 2.0
   52    56   -61    45   0.11100  1.0 3.0
   52    56    61    65   0.56750  1.0 1.0
   52    56    61    65  -0.07550 -1.0 2.0
   52    56    61    65   0.20000  1.0 3.0
   53    52    54    55   0.15000  1.0 3.0
   53    52    54    58   0.15000  1.0 3.0
   53    52    54    72   0.15000  1.0 3.0
   53    52    56    80   0.15000  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    61   0.15000  1.0 3.0
   54    52    56    80   0.56750  1.0 1.0
   54    52    56    80  -0.07550 -1.0 2.0
   54    52    56    80   0.20000  1.0 3.0
   54    52    56    57   0.15000  1.0 3.0
   54    52    56    61   0.56750  1.0 1.0
   54    52    56    61  -0.07550 -1.0 2.0
   54    52    56    61   0.20000  1.0 3.0
   54    58    62    63   0.15000  1.0 3.0
   54    58    62    64   0.15000  1.0 3.0
   54    58    62    69  -0.95700  1.0 1.0
   54    58    62    69  -0.18200 -1.0 2.0
   54    58    62    69   0.29450  1.0 3.0
   54    72    73    74   0.15000  1.0 3.0
   54    72    73    75   0.15000  1.0 3.0
   54    72   -73    80   0.56750  1.0 1.0
   54    72   -73    80  -0.07550 -1.0 2.0
   54    72   -73    80   0.20000  1.0 3.0
   54    72    76    77   0.15000  1.0 3.0
   54    72    76    78   0.15000  1.0 3.0
   54    72    76    79   0.15000  1.0 3.0
   55    54    58    59   0.15000  1.0 3.0
   55    54    58    60   0.15000  1.0 3.0
   55    54    58    62   0.15000  1.0 3.0
   55    54    72    71   0.23400  1.0 3.0
   55    54    72    73   0.15000  1.0 3.0
   55    54    72    76   0.15000  1.0 3.0
   58    54    72    71   0.62750  1.0 1.0
   58    54    72    71  -0.30950 -1.0 2.0
   58    54    72    71   0.27300  1.0 3.0
   58    54    72    73   0.56750  1.0 1.0
   58    54    72    73  -0.07550 -1.0 2.0
   58    54    72    73   0.20000  1.0 3.0
   58    54    72    76   0.56750  1.0 1.0
   58    54    72    76  -0.07550 -1.0 2.0
   58    54    72    76   0.20000  1.0 3.0
   58    62    69    70   0.30150 -1.0 2.0
   58    62   -69    71   0.36750  1.0 3.0
   59    58    62    63   0.15000  1.0 3.0
   59    58    62    64   0.15000  1.0 3.0
   59    58    62    69  -0.11250  1.0 3.0
   60    58    62    63   0.15000  1.0 3.0
   60    58    62    64   0.15000  1.0 3.0
   60    58    62    69  -0.11250  1.0 3.0
   62    69    71    72   1.63150  1.0 1.0
   62    69    71    72   2.92000 -1.0 2.0
   63    62    69    70   0.00000  1.0 1.0
   63    62    69    71   0.00000  1.0 1.0
   64    62    69    70   0.00000  1.0 1.0
   64    62    69    71   0.00000  1.0 1.0
   69    71   -72    54  -0.25900  1.0 1.0
   69    71   -72    54  -0.47000 -1.0 2.0
   69    71   -72    54   0.11750  1.0 3.0
   69    71    72    73  -0.25900  1.0 1.0
   69    71    72    73  -0.47000 -1.0 2.0
   69    71    72    73   0.11750  1.0 3.0
   69    71    72    76  -0.25900  1.0 1.0
   69    71    72    76  -0.47000 -1.0 2.0
   69    71    72    76   0.11750  1.0 3.0
   70    69    71    72   3.00000 -1.0 2.0
   71    72    73    74   0.23400  1.0 3.0
   71    72    73    75   0.23400  1.0 3.0
   71    72    73    80   0.62750  1.0 1.0
   71    72    73    80  -0.30950 -1.0 2.0
   71    72    73    80   0.27300  1.0 3.0
   71    72    76    77   0.23400  1.0 3.0
   71    72    76    78   0.23400  1.0 3.0
   71    72    76    79   0.23400  1.0 3.0
   72    54    58    59   0.15000  1.0 3.0
   72    54    58    60   0.15000  1.0 3.0
   72    54   -58    62   0.56750  1.0 1.0
   72    54   -58    62  -0.07550 -1.0 2.0
   72    54   -58    62   0.20000  1.0 3.0
   72    73    80    81   0.15000  1.0 3.0
   72    73    80    82   0.15000  1.0 3.0
   72    73    80    56   0.56750  1.0 1.0
   72    73    80    56  -0.07550 -1.0 2.0
   72    73    80    56   0.20000  1.0 3.0
   73    72    76    77   0.15000  1.0 3.0
   73    72    76    78   0.15000  1.0 3.0
   73    72    76    79   0.15000  1.0 3.0
   73    80   -56    52   0.56750  1.0 1.0
   73    80   -56    52  -0.07550 -1.0 2.0
   73    80   -56    52   0.20000  1.0 3.0
   73    80    56    57   0.15000  1.0 3.0
   73    80    56    61   0.56750  1.0 1.0
   73    80    56    61  -0.07550 -1.0 2.0
   73    80    56    61   0.20000  1.0 3.0
   74    73    80    81   0.15000  1.0 3.0
   74    73    80    82   0.15000  1.0 3.0
   74    73    80    56   0.15000  1.0 3.0
   75    73    80    81   0.15000  1.0 3.0
   75    73    80    82   0.15000  1.0 3.0
   75    73    80    56   0.15000  1.0 3.0
   80    56    61    33   0.56750  1.0 1.0
   80    56    61    33  -0.07550 -1.0 2.0
   80    56    61    33   0.20000  1.0 3.0
   80    56    61    45   0.34400  1.0 1.0
   80    56    61    45   0.09450 -1.0 2.0
   80    56    61    45   0.11100  1.0 3.0
   80    56    61    65   0.56750  1.0 1.0
   80    56    61    65  -0.07550 -1.0 2.0
   80    56    61    65   0.20000  1.0 3.0
   81    80    56    52   0.15000  1.0 3.0
   81    80    56    57   0.15000  1.0 3.0
   81    80    56    61   0.15000  1.0 3.0
   82    80    56    52   0.15000  1.0 3.0
   82    80    56    57   0.15000  1.0 3.0
   82    80    56    61   0.15000  1.0 3.0
   56    52    54    55   0.15000  1.0 3.0
   56    52    54    58   0.56750  1.0 1.0
   56    52    54    58  -0.07550 -1.0 2.0
   56    52    54    58   0.20000  1.0 3.0
   56    52   -54    72   0.56750  1.0 1.0
   56    52   -54    72  -0.07550 -1.0 2.0
   56    52   -54    72   0.20000  1.0 3.0
   56    61    65    66   0.15000  1.0 3.0
   56    61    65    67   0.15000  1.0 3.0
   56    61    65    68   0.15000  1.0 3.0
   57    56    61    33   0.15000  1.0 3.0
   57    56    61    45   0.15000  1.0 3.0
   57    56    61    65   0.15000  1.0 3.0
   61    33    38    39   0.15000  1.0 3.0
   61    33    38    40   0.15000  1.0 3.0
   61    33   -38    41  -0.95700  1.0 1.0
   61    33   -38    41  -0.18200 -1.0 2.0
   61    33   -38    41   0.29450  1.0 3.0
   61    45    46    47   0.34800  1.0 3.0
   61    45    46    48   0.34800  1.0 3.0
   61    45   -46    49   0.46850  1.0 1.0
   61    45   -46    49   0.08550 -1.0 2.0
   61    45   -46    49   0.09800  1.0 3.0
   76    72    73    74   0.15000  1.0 3.0
   76    72    73    75   0.15000  1.0 3.0
   76    72    73    80   0.56750  1.0 1.0
   76    72    73    80  -0.07550 -1.0 2.0
   76    72    73    80   0.20000  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   38    43    41    42  10.50000 -1.0 2.0
   41    44    43    45   1.10000 -1.0 2.0
   46    61    45    43   1.10000 -1.0 2.0
   62    71    69    70  10.50000 -1.0 2.0
END
