* LIGAND DATABASE FILE (OPLS2005)
*
001      81    83    155    240     452
    1     0 S   NP   _N1_     1    28.82239    94.40328   -24.07593
    2     1 S   H    _HN1     2     1.02953    82.97690    16.66827
    3     1 S   H    _H1_     3     1.02827    25.47097   177.89587
    4     1 S   H    _H2_     4     1.02783   109.09363   -90.38826
    5     1 S   CT   _CA1     5     1.50129   128.85375   127.22171
    6     5 S   HC   _HA1     6     1.09576   105.17908    80.03027
    7     5 S   CO3  _C1_     7     1.53782   112.46271   -40.13899
    8     7 S   O2Z  _O11     8     1.26371   115.00320   -42.04339
    9     7 S   O2Z  _O12     9     1.26243   114.94734   137.02215
   10     5 S   CT   _CB1    10     1.53076   107.39865  -162.03424
   11    10 S   HC   HB11    11     1.09833   109.30740   -49.97025
   12    10 S   HC   HB12    12     1.09813   110.46235    66.61589
   13    10 S   CT   _CG1    13     1.52989   112.64327  -170.97966
   14    13 S   HC   HG11    14     1.09584   110.59784   -66.36828
   15    13 S   HC   HG12    15     1.09672   109.80724    52.86301
   16    13 S   C    _CD1    16     1.51812   112.24519   173.23952
   17    16 S   O    _OE1    17     1.22729   123.29658     5.93049
   18    16 S   N    _N2_    18     1.38658   111.65957  -173.97533
   19    18 S   H    _HN2    19     1.01576   118.92309     1.52649
   20    18 S   CT1  _CA2    20     1.46211   123.39841   177.33288
   21    20 S   HC   _HA2    21     1.09740   109.39051     3.11483
   22    20 S   C    _C2_    22     1.53586   108.57731  -112.35298
   23    22 S   O    _O2_    23     1.23064   122.28499  -147.69349
   24    20 S   CT   _CB2    32     1.53514   111.57389   125.21600
   25    24 S   HC   HB21    33     1.09349   109.48051    56.48164
   26    24 S   HC   HB22    34     1.09420   109.48982   175.37437
   27    22 S   N    _N3_    24     1.38328   113.72312    39.74153
   28    27 S   H    _HN3    25     1.01582   119.58240    -3.28754
   29    24 S   S    _SG2    35     1.82891   111.05157   -65.34942
   30    27 S   CT   _CA3    26     1.45285   123.21222   177.15071
   31    30 S   HC   HA31    27     1.09549   107.50733   -64.62826
   32    30 S   HC   HA32    28     1.09557   107.98770    51.80970
   33    29 S   CT   _C12    36     1.87536   103.01759   170.09117
   34    30 S   CO3  _C3_    29     1.52960   114.08482   173.80568
   35    34 S   O2Z  _O31    30     1.26377   116.06897    -0.75796
   36    34 S   O2Z  _O32    31     1.26430   114.41043   179.30451
   37    33 S   CT   _C11    37     1.56298   109.13822    53.23712
   38    37 S   HC   _H15    38     1.09509   110.21888    49.43826
   39    37 S   HC   _H16    39     1.09798   107.97869   -64.82669
   40    33 S   CT   _C13    59     1.56931   107.69540   176.75104
   41    40 S   HC   _H5_    60     1.09212   105.93650   172.87448
   42    33 S   CT   _C19    78     1.54355   107.84105   -66.31598
   43    42 S   HC   _H20    79     1.09609   112.22319   -50.77486
   44    42 S   HC   _H21    80     1.09612   110.76585  -170.16805
   45    42 S   HC   _H22    81     1.09450   112.30751    70.90795
   46    37 S   CT   _C10    40     1.54058   118.97396   176.31289
   47    46 S   HC   _H13    41     1.09585   109.72793    52.93562
   48    46 S   HC   _H14    42     1.09785   107.56961   167.08086
   49    40 S   OH   _O38    61     1.43186   110.87653    60.69176
   50    49 S   HO   _H19    62     0.97176   108.05503   171.94885
   51    46 S   C3T  _C9_    43     1.49700   115.77941   -70.66058
   52    51 S   HC   _H4_    44     1.08140   112.24993    93.81376
   53    51 S   C3T  _C8_    45     1.52737   124.90508   -65.72899
   54    53 S   CT   _C7_    46     1.51452   118.07916   159.33881
   55    54 S   HC   _H11    47     1.09704   107.65760   148.45894
   56    54 S   HC   _H12    48     1.09813   109.42690    33.73772
   57    51 S   O3T  _O35    73     1.43346   114.97747  -133.09294
   58    53 S   CT   _C20    74     1.50203   122.86505    -4.61354
   59    58 S   HC   _H23    75     1.09485   112.10350   -29.53628
   60    58 S   HC   _H24    76     1.09514   110.39861  -148.98489
   61    58 S   HC   _H25    77     1.09275   111.37709    91.05500
   62    54 S   CT   _C6_    49     1.54686   116.29744   -88.85361
   63    62 S   HC   _H3_    50     1.09927   106.33339   178.91628
   64    62 S   CT   _C15    51     1.55308   114.24078    60.81913
   65    64 S   HC   _H7_    52     1.09643   108.35665    43.82194
   66    62 S   OS   _O34    66     1.44426   110.49854   -63.69633
   67    64 S   CM   _C16    53     1.49298   111.70639   164.91494
   68    66 S   CO4  _C5_    67     1.36220   117.86671   -82.32923
   69    68 S   O    _O33    68     1.22290   126.46632     0.31216
   70    67 S   CO4  _C18    54     1.47235   110.02601   105.19766
   71    70 S   O    _O36    55     1.21734   126.98096  -171.43287
   72    67 S   CM   _C17    63     1.33595   127.99328   -77.10312
   73    72 S   HC   _H17    64     1.08501   120.81524     1.28649
   74    72 S   HC   _H18    65     1.08522   121.75453  -178.77220
   75    68 S   CT   _C4_    69     1.49824   109.39749  -179.93439
   76    75 S   HC   _H8_    70     1.09290   109.79387   -62.08526
   77    75 S   HC   _H9_    71     1.09374   109.37265   178.79309
   78    75 S   HC   _H10    72     1.09297   109.82911    59.79137
   79    70 S   OS   _O37    56     1.35912   107.08658     8.12369
   80    64 S   CT   _C14    57     1.53562   114.38293   -81.77515
   81    80 S   HC   _H6_    58     1.08647   109.68964    13.27535
  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  13   5   4   3
  19   2   1   1  17   7   6  16   7   6   2   1   1   8   5   4
   5   1  11   4  12  15   7   6   5   4   2   1   1  13   6  12
   7   8   8   5   4   7   3   4   1   1   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    40    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    46    80    40    41    49    42    43    44    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    46    47    48    51    64    79    80    81    40    41    49    50    42    43    44    45  
   35    36  
   36  
    0  
   38    39    46    47    48    51    52    53    80    40    41    49    57    42    43    44    45  
   39    46    47    48    51    40    42  
   46    47    48    51    40    42  
   41    49    50    42    43    44    45    46    62    64    65    67    70    79    80    81  
   49    50    42    64    79    80    81  
   43    44    45    46    49    80  
   44    45  
   45  
    0  
   47    48    51    52    53    54    57    58  
   48    51    52    53    57  
   51    52    53    57  
   50    64    79    80    81  
   80  
   52    53    54    55    56    62    57    58    59    60    61  
   53    54    57    58  
   54    55    56    62    63    64    66    57    58    59    60    61  
   55    56    62    63    64    65    67    80    66    68    57    58    59    60    61  
   56    62    63    64    66    57    58  
   62    63    64    66    57    58  
   58    59    60    61    62  
   59    60    61    62  
   60    61  
   61  
    0  
   63    64    65    67    70    79    80    81    72    66    68    69    75  
   64    65    67    80    66    68  
   65    67    70    71    79    80    81    72    73    74    66    68  
   67    70    79    80    81    72    66  
   68    69    75    76    77    78    67    80  
   70    71    79    80    81    72    73    74  
   69    75    76    77    78  
   75    76    77    78  
   71    79    80    81    72    73    74  
   79    80    72  
   73    74    79    80  
   74  
    0  
   76    77    78  
   77    78  
   78  
    0  
   80    81  
   81  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   58   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   67   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   68   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   71   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   72   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   73   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   74   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   77   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   268.000  1.529
   33    40   268.000  1.529
   33    42   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    46   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    51   275.000  1.510
   51    52   340.000  1.088
   51    53   260.000  1.509
   51    57   335.000  1.432
   53    54   275.000  1.510
   53    57   335.000  1.432
   53    58   275.000  1.510
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    62   268.000  1.529
   62    63   340.000  1.090
   62    64   268.000  1.529
   62    66   320.000  1.410
   64    65   340.000  1.090
   64    67   317.000  1.510
   64    80   268.000  1.529
   67    70   320.000  1.462
   67    72   549.000  1.340
   70    71   570.000  1.229
   70    79   214.000  1.327
   79    80   320.000  1.410
   80    81   340.000  1.090
   80    40   268.000  1.529
   40    41   340.000  1.090
   40    49   320.000  1.410
   49    50   553.000  0.945
   72    73   340.000  1.080
   72    74   340.000  1.080
   66    68   214.000  1.327
   68    69   570.000  1.229
   68    75   317.000  1.522
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   340.000  1.090
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  111.63000
   29    33    40    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    46    58.35000  112.70000
   33    40    80    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    49    50.00000  109.50000
   33    42    43    37.50000  110.70000
   33    42    44    37.50000  110.70000
   33    42    45    37.50000  110.70000
   37    46    47    37.50000  110.70000
   37    46    48    37.50000  110.70000
   37    46    51    70.00000  112.37300
   39    37    38    33.00000  107.80000
   46    37    38    37.50000  110.70000
   46    37    39    37.50000  110.70000
   46    51    52    40.00000  115.04500
   46    51    53    60.00000  120.94000
   46    51    57    80.00000  116.47100
   48    46    47    33.00000  107.80000
   51    46    47    45.00000  109.38400
   51    46    48    45.00000  109.38400
   51    53    54    60.00000  120.94000
   51    53    57    15.00000   60.43100
   51    53    58    60.00000  120.94000
   51    57    53    15.00000   59.14900
   53    51    52    37.50000  117.20000
   53    54    55    45.00000  109.38400
   53    54    56    45.00000  109.38400
   53    54    62    70.00000  112.37300
   53    58    59    45.00000  109.38400
   53    58    60    45.00000  109.38400
   53    58    61    45.00000  109.38400
   54    62    63    37.50000  110.70000
   54    62    64    58.35000  112.70000
   54    62    66    50.00000  109.50000
   56    54    55    33.00000  107.80000
   62    54    55    37.50000  110.70000
   62    54    56    37.50000  110.70000
   62    64    65    37.50000  110.70000
   62    64    67    70.00000  112.02700
   62    64    80    58.35000  112.70000
   62    66    68    83.00000  116.90000
   64    62    63    37.50000  110.70000
   64    67    70    65.00000  116.34900
   64    67    72    70.00000  124.00000
   64    80    79    50.00000  109.50000
   64    80    81    37.50000  110.70000
   64    80    40    58.35000  112.70000
   67    64    65    35.00000  109.50000
   67    70    71    80.00000  123.72100
   67    70    79    90.00000  111.29400
   67    72    73    35.00000  120.00000
   67    72    74    35.00000  120.00000
   70    79    80    83.00000  116.90000
   79    70    71    83.00000  123.40000
   79    80    81    35.00000  109.50000
   79    80    40    50.00000  109.50000
   80    64    65    37.50000  110.70000
   80    64    67    70.00000  112.02700
   80    40    41    37.50000  110.70000
   80    40    49    50.00000  109.50000
   40    33    37    58.35000  112.70000
   40    80    81    37.50000  110.70000
   40    49    50    55.00000  108.50000
   49    40    41    35.00000  109.50000
   72    67    70    65.00000  118.96000
   74    72    73    35.00000  117.00000
   66    62    63    35.00000  109.50000
   66    62    64    50.00000  109.50000
   66    68    69    83.00000  123.40000
   66    68    75    81.00000  111.40000
   68    75    76    35.00000  109.50000
   68    75    77    35.00000  109.50000
   68    75    78    35.00000  109.50000
   75    68    69    80.00000  120.40000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   57    51    52    50.00000  114.27700
   57    51    53    15.00000   60.43100
   57    53    54    80.00000  116.47100
   58    53    54    58.35000  112.70000
   58    53    57    80.00000  116.47100
   60    58    59    33.00000  107.80000
   61    58    59    33.00000  107.80000
   61    58    60    33.00000  107.80000
   42    33    37    58.35000  112.70000
   42    33    40    58.35000  112.70000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   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    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    46   0.44750  1.0 1.0
   29    33    37    46  -0.17800 -1.0 2.0
   29    33    37    46   0.20200  1.0 3.0
   29    33    40    80   0.44750  1.0 1.0
   29    33    40    80  -0.17800 -1.0 2.0
   29    33    40    80   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    49   0.56750  1.0 1.0
   29    33    40    49  -0.07550 -1.0 2.0
   29    33    40    49   0.20000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.15000  1.0 3.0
   29    33    42    45   0.15000  1.0 3.0
   33    37    46    47   0.15000  1.0 3.0
   33    37    46    48   0.15000  1.0 3.0
   33    37    46    51   0.47050  1.0 1.0
   33    37    46    51   0.03900 -1.0 2.0
   33    37    46    51   0.20100  1.0 3.0
   33    40    49    50  -0.11600  1.0 1.0
   33    40    49    50  -0.09450 -1.0 2.0
   33    40    49    50   0.21250  1.0 3.0
   37    33    40    80   0.56750  1.0 1.0
   37    33    40    80  -0.07550 -1.0 2.0
   37    33    40    80   0.20000  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    49   0.86500  1.0 1.0
   37    33    40    49  -0.17500 -1.0 2.0
   37    33    40    49   0.20800  1.0 3.0
   37    33    42    43   0.15000  1.0 3.0
   37    33    42    44   0.15000  1.0 3.0
   37    33    42    45   0.15000  1.0 3.0
   37    46    51    52   0.15000  1.0 3.0
   37    46    51    53   0.07850  1.0 1.0
   37    46    51    53  -0.03950 -1.0 2.0
   37    46    51    53   0.67350  1.0 3.0
   37    46    51    57   0.02550  1.0 1.0
   37    46    51    57  -0.02600 -1.0 2.0
   37    46    51    57   1.20400  1.0 3.0
   38    37    46    47   0.15000  1.0 3.0
   38    37    46    48   0.15000  1.0 3.0
   38    37    46    51   0.15000  1.0 3.0
   39    37    46    47   0.15000  1.0 3.0
   39    37    46    48   0.15000  1.0 3.0
   39    37    46    51   0.15000  1.0 3.0
   46    51    53    54   0.56750  1.0 1.0
   46    51    53    54  -0.07550 -1.0 2.0
   46    51    53    54   0.20000  1.0 3.0
   46    51   -53    57   0.02550  1.0 1.0
   46    51   -53    57  -0.02600 -1.0 2.0
   46    51   -53    57   1.20400  1.0 3.0
   46    51    53    58   0.56750  1.0 1.0
   46    51    53    58  -0.07550 -1.0 2.0
   46    51    53    58   0.20000  1.0 3.0
   46    51   -57    53   0.06250  1.0 1.0
   46    51   -57    53  -0.01100 -1.0 2.0
   46    51   -57    53   0.28050  1.0 3.0
   47    46    51    52   0.15000  1.0 3.0
   47    46    51    53   0.15000  1.0 3.0
   47    46    51    57   0.23400  1.0 3.0
   48    46    51    52   0.15000  1.0 3.0
   48    46    51    53   0.15000  1.0 3.0
   48    46    51    57   0.23400  1.0 3.0
   51    53    54    55   0.15000  1.0 3.0
   51    53    54    56   0.15000  1.0 3.0
   51    53    54    62   0.07850  1.0 1.0
   51    53    54    62  -0.03950 -1.0 2.0
   51    53    54    62   0.67350  1.0 3.0
   51    53    58    59   0.15000  1.0 3.0
   51    53    58    60   0.15000  1.0 3.0
   51    53    58    61   0.15000  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51   -53    57   0.23400  1.0 3.0
   52    51    53    58   0.15000  1.0 3.0
   52    51   -57    53   0.36800  1.0 3.0
   53    54    62    63   0.15000  1.0 3.0
   53    54    62    64   0.47050  1.0 1.0
   53    54    62    64   0.03900 -1.0 2.0
   53    54    62    64   0.20100  1.0 3.0
   53    54    62    66  -0.26800  1.0 1.0
   53    54    62    66   0.69150 -1.0 2.0
   53    54    62    66  -0.48750  1.0 3.0
   54    53   -57    51   0.06250  1.0 1.0
   54    53   -57    51  -0.01100 -1.0 2.0
   54    53   -57    51   0.28050  1.0 3.0
   54    53    58    59   0.15000  1.0 3.0
   54    53    58    60   0.15000  1.0 3.0
   54    53    58    61   0.15000  1.0 3.0
   54    62    64    65   0.15000  1.0 3.0
   54    62    64    67   0.34400  1.0 1.0
   54    62    64    67   0.09450 -1.0 2.0
   54    62    64    67   0.11100  1.0 3.0
   54    62    64    80   0.56750  1.0 1.0
   54    62    64    80  -0.07550 -1.0 2.0
   54    62    64    80   0.20000  1.0 3.0
   54    62    66    68  -0.25900  1.0 1.0
   54    62    66    68  -0.47000 -1.0 2.0
   54    62    66    68   0.11750  1.0 3.0
   55    54    62    63   0.15000  1.0 3.0
   55    54    62    64   0.15000  1.0 3.0
   55    54    62    66   0.23400  1.0 3.0
   56    54    62    63   0.15000  1.0 3.0
   56    54    62    64   0.15000  1.0 3.0
   56    54    62    66   0.23400  1.0 3.0
   62    64    67    70   0.09700  1.0 1.0
   62    64    67    70   0.15600 -1.0 2.0
   62    64    67    70  -0.50800  1.0 3.0
   62    64    67    72   0.09850  1.0 1.0
   62    64    67    72   0.15250 -1.0 2.0
   62    64    67    72  -0.50650  1.0 3.0
   62    64    80    79   0.62750  1.0 1.0
   62    64    80    79  -0.30950 -1.0 2.0
   62    64    80    79   0.27300  1.0 3.0
   62    64    80    81   0.15000  1.0 3.0
   62    64    80    40   0.56750  1.0 1.0
   62    64    80    40  -0.07550 -1.0 2.0
   62    64    80    40   0.20000  1.0 3.0
   62    66    68    69   3.00000 -1.0 2.0
   62    66    68    75   1.63150  1.0 1.0
   62    66    68    75   2.92000 -1.0 2.0
   63    62    64    65   0.15000  1.0 3.0
   63    62    64    67   0.15000  1.0 3.0
   63    62    64    80   0.15000  1.0 3.0
   63    62    66    68   0.08050  1.0 3.0
   64    62    66    68  -0.25900  1.0 1.0
   64    62    66    68  -0.47000 -1.0 2.0
   64    62    66    68   0.11750  1.0 3.0
   64    67    70    71  -0.64400  1.0 1.0
   64    67    70    71   0.26850 -1.0 2.0
   64    67   -70    79  -0.15000  1.0 1.0
   64    67   -70    79   0.89550 -1.0 2.0
   64    67   -70    79  -0.06900  1.0 3.0
   64    67    72    73   7.00000 -1.0 2.0
   64    67    72    74   7.00000 -1.0 2.0
   64    80    40    33   0.56750  1.0 1.0
   64    80    40    33  -0.07550 -1.0 2.0
   64    80    40    33   0.20000  1.0 3.0
   64    80    40    41   0.15000  1.0 3.0
   64    80    40    49   0.86500  1.0 1.0
   64    80    40    49  -0.17500 -1.0 2.0
   64    80    40    49   0.20800  1.0 3.0
   65    64    67    70   0.15000  1.0 3.0
   65    64    67    72   0.00000  1.0 1.0
   65    64    80    79   0.23400  1.0 3.0
   65    64    80    81   0.15000  1.0 3.0
   65    64    80    40   0.15000  1.0 3.0
   67    64   -80    79   0.61850  1.0 1.0
   67    64   -80    79  -0.22750 -1.0 2.0
   67    64   -80    79   0.15300  1.0 3.0
   67    64    80    81   0.15000  1.0 3.0
   67    64    80    40   0.34400  1.0 1.0
   67    64    80    40   0.09450 -1.0 2.0
   67    64    80    40   0.11100  1.0 3.0
   67    70   -79    80   2.00000 -1.0 2.0
   70    67    72    73   7.00000 -1.0 2.0
   70    67    72    74   7.00000 -1.0 2.0
   70    79   -80    64  -0.25900  1.0 1.0
   70    79   -80    64  -0.47000 -1.0 2.0
   70    79   -80    64   0.11750  1.0 3.0
   70    79    80    81   0.08050  1.0 3.0
   70    79    80    40  -0.25900  1.0 1.0
   70    79    80    40  -0.47000 -1.0 2.0
   70    79    80    40   0.11750  1.0 3.0
   71    70    79    80   3.00000 -1.0 2.0
   79    80    40    33   0.62750  1.0 1.0
   79    80    40    33  -0.30950 -1.0 2.0
   79    80    40    33   0.27300  1.0 3.0
   79    80    40    41   0.23400  1.0 3.0
   79    80    40    49   3.69350  1.0 1.0
   79    80    40    49  -1.82950 -1.0 2.0
   80    64   -67    70   0.09700  1.0 1.0
   80    64   -67    70   0.15600 -1.0 2.0
   80    64   -67    70  -0.50800  1.0 3.0
   80    64    67    72   0.09850  1.0 1.0
   80    64    67    72   0.15250 -1.0 2.0
   80    64    67    72  -0.50650  1.0 3.0
   80    40    49    50  -0.11600  1.0 1.0
   80    40    49    50  -0.09450 -1.0 2.0
   80    40    49    50   0.21250  1.0 3.0
   81    80    40    33   0.15000  1.0 3.0
   81    80    40    41   0.15000  1.0 3.0
   81    80    40    49   0.23400  1.0 3.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    46   0.56750  1.0 1.0
   40    33    37    46  -0.07550 -1.0 2.0
   40    33    37    46   0.20000  1.0 3.0
   40    33    42    43   0.15000  1.0 3.0
   40    33    42    44   0.15000  1.0 3.0
   40    33    42    45   0.15000  1.0 3.0
   41    40    49    50   0.19450  1.0 3.0
   72    67    70    71   1.00000 -1.0 2.0
   72    67    70    79  -0.56150  1.0 1.0
   72    67    70    79   2.19150 -1.0 2.0
   66    62    64    65   0.23400  1.0 3.0
   66    62    64    67   0.61850  1.0 1.0
   66    62    64    67  -0.22750 -1.0 2.0
   66    62    64    67   0.15300  1.0 3.0
   66    62    64    80   0.62750  1.0 1.0
   66    62    64    80  -0.30950 -1.0 2.0
   66    62    64    80   0.27300  1.0 3.0
   66    68    75    76   0.00000  1.0 1.0
   66    68    75    77   0.00000  1.0 1.0
   66    68    75    78   0.00000  1.0 1.0
   69    68    75    76   0.00000  1.0 1.0
   69    68    75    77   0.00000  1.0 1.0
   69    68    75    78   0.00000  1.0 1.0
   57    51   -53    54   0.02550  1.0 1.0
   57    51   -53    54  -0.02600 -1.0 2.0
   57    51   -53    54   1.20400  1.0 3.0
   57    51   -53    58   0.02550  1.0 1.0
   57    51   -53    58  -0.02600 -1.0 2.0
   57    51   -53    58   1.20400  1.0 3.0
   57    53    54    55   0.23400  1.0 3.0
   57    53    54    56   0.23400  1.0 3.0
   57    53    54    62   0.02550  1.0 1.0
   57    53    54    62  -0.02600 -1.0 2.0
   57    53    54    62   1.20400  1.0 3.0
   57    53    58    59   0.23400  1.0 3.0
   57    53    58    60   0.23400  1.0 3.0
   57    53    58    61   0.23400  1.0 3.0
   58    53    54    55   0.15000  1.0 3.0
   58    53    54    56   0.15000  1.0 3.0
   58    53    54    62   0.56750  1.0 1.0
   58    53    54    62  -0.07550 -1.0 2.0
   58    53    54    62   0.20000  1.0 3.0
   58    53   -57    51   0.06250  1.0 1.0
   58    53   -57    51  -0.01100 -1.0 2.0
   58    53   -57    51   0.28050  1.0 3.0
   42    33    37    38   0.15000  1.0 3.0
   42    33    37    39   0.15000  1.0 3.0
   42    33    37    46   0.56750  1.0 1.0
   42    33    37    46  -0.07550 -1.0 2.0
   42    33    37    46   0.20000  1.0 3.0
   42    33    40    80   0.56750  1.0 1.0
   42    33    40    80  -0.07550 -1.0 2.0
   42    33    40    80   0.20000  1.0 3.0
   42    33    40    41   0.15000  1.0 3.0
   42    33    40    49   0.86500  1.0 1.0
   42    33    40    49  -0.17500 -1.0 2.0
   42    33    40    49   0.20800  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
   35    30    34    36  10.50000 -1.0 2.0
   64    70    67    72   1.10000 -1.0 2.0
   67    79    70    71  10.50000 -1.0 2.0
   73    74    72    67   1.10000 -1.0 2.0
   66    75    68    69  10.50000 -1.0 2.0
END
