* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    160    251     474
    1     0 S   NP   _N1_     1    28.58501    94.32740   -22.07460
    2     1 S   H    _HN1     2     1.02778    95.66316   -74.24165
    3     1 S   H    _H1_     3     1.02963    89.16407    34.09732
    4     1 S   H    _H2_     4     1.02834    26.92716   166.60134
    5     1 S   CT   _CA1     5     1.50121   137.21350   153.89717
    6     5 S   HC   _HA1     6     1.09577   105.23261    65.23546
    7     5 S   CO3  _C1_     7     1.53797   112.41432   -54.95508
    8     7 S   O2Z  _O11     8     1.26359   115.00633   -43.16735
    9     7 S   O2Z  _O12     9     1.26247   114.92888   136.03008
   10     5 S   CT   _CB1    10     1.53100   107.42037  -176.86618
   11    10 S   HC   HB11    11     1.09823   109.32397   -50.94786
   12    10 S   HC   HB12    12     1.09821   110.40904    65.59965
   13    10 S   CT   _CG1    13     1.52997   112.67867  -172.08051
   14    13 S   HC   HG11    14     1.09603   110.38591   -63.67197
   15    13 S   HC   HG12    15     1.09650   110.02909    55.54145
   16    13 S   C    _CD1    16     1.51812   112.35929   175.87422
   17    16 S   O    _OE1    17     1.22718   123.28699    -4.10408
   18    16 S   N    _N2_    18     1.38625   111.58150   176.17520
   19    18 S   H    _HN2    19     1.01585   118.99038     1.25305
   20    18 S   CT1  _CA2    20     1.46205   123.42713  -179.24308
   21    20 S   HC   _HA2    21     1.09739   109.43344   -10.26935
   22    20 S   C    _C2_    22     1.53436   108.31102  -125.91093
   23    22 S   O    _O2_    23     1.23015   122.22986  -145.39956
   24    20 S   CT   _CB2    32     1.53529   111.36777   111.86229
   25    24 S   HC   HB21    33     1.09376   109.43569    55.72686
   26    24 S   HC   HB22    34     1.09468   109.85600   174.33690
   27    22 S   N    _N3_    24     1.38504   113.37893    41.93755
   28    27 S   H    _HN3    25     1.01523   118.92138    -0.65372
   29    24 S   S    _SG2    35     1.82918   111.27667   -66.67315
   30    27 S   CT   _CA3    26     1.45454   123.49439   175.08458
   31    30 S   HC   HA31    27     1.09519   109.29863    23.23361
   32    30 S   HC   HA32    28     1.09497   107.10936   140.25334
   33    29 S   CT   _C11    36     1.89725   102.82752   162.46588
   34    30 S   CO3  _C3_    29     1.52923   113.06453  -100.28143
   35    34 S   O2Z  _O31    30     1.26405   115.38633   -44.73041
   36    34 S   O2Z  _O32    31     1.26351   114.99220   136.18317
   37    33 S   CT   _C10    37     1.53584   112.31470    44.16136
   38    37 S   HC   _H4_    38     1.09246   113.63461   -51.83510
   39    33 S   CT   _C22    80     1.54312   104.15090   -76.69458
   40    39 S   HC   _H25    81     1.09243   112.62592   170.41842
   41    39 S   HC   _H26    82     1.09535   111.55767    53.50186
   42    37 S   CT   _C9_    39     1.53437   105.48775    69.82387
   43    42 S   HC   _H11    40     1.09448   111.66777   149.02434
   44    42 S   HC   _H12    41     1.09566   110.48701   -91.28346
   45    37 S   OS   _O36    56     1.43438   108.94185  -168.89725
   46    39 S   OH   _O37    83     1.42193   111.67781   -66.86903
   47    46 S   HO   _H27    84     0.97248   107.26123   177.90940
   48    42 S   CT   _C8_    42     1.54391   104.94804    28.38136
   49    48 S   HC   _H3_    43     1.08922   110.70051   126.10024
   50    33 S   CT   _C12    44     1.60528   112.26734   152.67295
   51    48 S   OS   _O34    69     1.44391   110.17636  -116.19423
   52    50 S   CT   _C13    45     1.62401   112.12958   176.74141
   53    50 S   CT   _C21    65     1.54208   113.88679    49.67076
   54    53 S   HC   _H22    66     1.09312   111.88991    66.83390
   55    53 S   HC   _H23    67     1.09336   113.11211   -53.64866
   56    53 S   HC   _H24    68     1.09389   111.33962  -172.56658
   57    51 S   CO4  _C7_    70     1.36041   117.39133   -76.94713
   58    57 S   O    _O33    71     1.21887   126.62821    -0.58551
   59    52 S   CT   _C14    46     1.55362   112.72709   -77.31698
   60    59 S   HC   _H13    47     1.08351   114.18460    44.37037
   61    59 S   HC   _H14    48     1.09829   109.38554   -73.97146
   62    52 S   CT   _C20    61     1.57117   111.97187   166.61473
   63    62 S   HC   _H19    62     1.09271   113.22275   -68.66262
   64    62 S   HC   _H20    63     1.09633   111.61332   172.97775
   65    62 S   HC   _H21    64     1.09360   111.94948    53.63197
   66    57 S   CM   _C6_    72     1.48079   107.05338   179.65850
   67    66 S   HC   _H10    73     1.08750   116.11261    11.78258
   68    59 S   CO4  _C15    49     1.51572   114.89603   166.18401
   69    68 S   O    _O35    50     1.23121   120.59628   151.72828
   70    66 S   CM   _C5_    74     1.34045   125.54758  -168.88408
   71    70 S   HC   _H9_    75     1.08946   116.51188  -178.66119
   72    68 S   CM   _C16    51     1.48640   119.07132   -31.69105
   73    70 S   CT   _C4_    76     1.49336   129.19991     2.36745
   74    73 S   HC   _H6_    77     1.09411   109.95376  -108.65166
   75    73 S   HC   _H7_    78     1.09515   109.29576   132.98250
   76    73 S   HC   _H8_    79     1.09094   113.81725    13.58160
   77    72 S   CM   _C17    52     1.33906   119.14758     8.62921
   78    77 S   HC   _H15    53     1.08896   118.37865  -178.85551
   79    72 S   CT   _C19    57     1.49654   117.54189  -171.05097
   80    79 S   HC   _H16    58     1.09492   110.46554   -61.18609
   81    79 S   HC   _H17    59     1.09516   111.98338   178.86771
   82    79 S   HC   _H18    60     1.09496   110.45537    58.95133
   83    52 S   CT   _C18    54     1.56014   109.44224    48.20940
   84    83 S   HC   _H5_    55     1.09750   108.58723    85.19825
  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
  23   2   1   1  18   8  10   4   3  11   6   5  10   2   1  14
   5  18   7  18   6   2   1   1   6   3  13   6   5   7   3   2
   1   7   3   9   3   5   4   8   3   2   1   1   7   3   4   2
   1   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    50    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    42    48    50    52    45    53    39    40    41    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    42    43    44    48    49    50    52    59    83    45    62    53    54    55    56    51    39    40    41    46    47  
   35    36  
   36  
    0  
   38    42    43    44    48    49    50    52    77    83    84    45    53    51    39    40    41    46  
   42    43    44    48    50    83    45    39  
   40    41    46    47    42    45    48    50    52    53  
   41    46    47    50  
   46    47    50  
   43    44    48    49    50    52    83    45    53    51    57  
   44    48    49    50    45    51  
   48    49    50    45    51  
   62    48    50    52    59    72    77    78    83    84  
   47    50  
    0  
   49    50    52    59    83    62    53    54    55    56    51    57    58    66  
   50    52    53    51    57  
   52    59    60    61    68    77    83    84    62    63    64    65    53    54    55    56    51    57  
   57    58    66    67    70    52    53  
   59    60    61    68    69    72    77    78    83    84    62    63    64    65    53    54    55    56  
   54    55    56    59    62    83  
   55    56  
   56  
    0  
   58    66    67    70    71    73  
   66    67    70  
   60    61    68    69    72    77    83    84    79    62    63    64    65  
   61    68    69    72    83    62  
   68    69    72    83    62  
   63    64    65    68    77    83    84  
   64    65    83  
   65    83  
   83  
   67    70    71    73    74    75    76  
   70    71    73  
   69    72    77    78    83    79    80    81    82  
   72    77    79  
   71    73    74    75    76  
   73    74    75    76  
   77    78    83    84    79    80    81    82  
   74    75    76  
   75    76  
   76  
    0  
   78    83    84    79    80    81    82  
   83    84    79  
   80    81    82    83  
   81    82  
   82  
    0  
   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   0.167500   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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.120000   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   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   51   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   61   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   73   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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
   83   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   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    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    50   268.000  1.529
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    42   268.000  1.529
   37    45   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    48   268.000  1.529
   48    49   340.000  1.090
   48    50   268.000  1.529
   48    51   320.000  1.410
   50    52   268.000  1.529
   50    53   268.000  1.529
   52    59   268.000  1.529
   52    83   268.000  1.529
   52    62   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    68   317.000  1.522
   68    69   570.000  1.229
   68    72   320.000  1.462
   72    77   549.000  1.340
   72    79   317.000  1.510
   77    78   340.000  1.080
   77    83   317.000  1.510
   83    84   340.000  1.090
   83    45   320.000  1.410
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   340.000  1.090
   51    57   214.000  1.327
   57    58   570.000  1.229
   57    66   320.000  1.462
   66    67   340.000  1.080
   66    70   549.000  1.340
   70    71   340.000  1.080
   70    73   317.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    46   320.000  1.410
   46    47   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    50    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    42    58.35000  112.70000
   33    37    45    50.00000  109.50000
   33    50    48    58.35000  112.70000
   33    50    52    58.35000  112.70000
   33    50    53    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    46    50.00000  109.50000
   37    42    43    37.50000  110.70000
   37    42    44    37.50000  110.70000
   37    42    48    58.35000  112.70000
   37    45    83    60.00000  109.50000
   42    37    38    37.50000  110.70000
   42    48    49    37.50000  110.70000
   42    48    50    58.35000  112.70000
   42    48    51    50.00000  109.50000
   44    42    43    33.00000  107.80000
   48    42    43    37.50000  110.70000
   48    42    44    37.50000  110.70000
   48    50    52    58.35000  112.70000
   48    50    53    58.35000  112.70000
   48    51    57    83.00000  116.90000
   50    33    37    58.35000  112.70000
   50    48    49    37.50000  110.70000
   50    52    59    58.35000  112.70000
   50    52    83    58.35000  112.70000
   50    52    62    58.35000  112.70000
   50    53    54    37.50000  110.70000
   50    53    55    37.50000  110.70000
   50    53    56    37.50000  110.70000
   52    59    60    37.50000  110.70000
   52    59    61    37.50000  110.70000
   52    59    68    63.00000  111.10000
   52    83    77    70.00000  112.02700
   52    83    84    37.50000  110.70000
   52    83    45    50.00000  109.50000
   52    62    63    37.50000  110.70000
   52    62    64    37.50000  110.70000
   52    62    65    37.50000  110.70000
   59    68    69    80.00000  120.40000
   59    68    72    65.00000  118.62400
   61    59    60    33.00000  107.80000
   68    59    60    35.00000  109.50000
   68    59    61    35.00000  109.50000
   68    72    77    65.00000  118.96000
   68    72    79    65.00000  116.34900
   72    68    69    80.00000  123.72100
   72    77    78    35.00000  120.00000
   72    77    83    70.00000  124.00000
   72    79    80    35.00000  109.50000
   72    79    81    35.00000  109.50000
   72    79    82    35.00000  109.50000
   77    83    84    35.00000  109.50000
   77    83    45    85.00000  110.90400
   83    52    59    58.35000  112.70000
   83    77    78    35.00000  117.00000
   45    37    38    35.00000  109.50000
   45    37    42    50.00000  109.50000
   45    83    84    35.00000  109.50000
   79    72    77    70.00000  124.00000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   62    52    59    58.35000  112.70000
   62    52    83    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   53    50    52    58.35000  112.70000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    33.00000  107.80000
   51    48    49    35.00000  109.50000
   51    48    50    50.00000  109.50000
   51    57    58    83.00000  123.40000
   51    57    66    90.00000  111.29400
   57    66    67    40.00000  117.72500
   57    66    70    65.00000  118.96000
   66    57    58    80.00000  123.72100
   66    70    71    35.00000  120.00000
   66    70    73    70.00000  124.00000
   70    66    67    35.00000  120.00000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    76    35.00000  109.50000
   73    70    71    35.00000  117.00000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    50    58.35000  112.70000
   39    46    47    55.00000  108.50000
   41    39    40    33.00000  107.80000
   46    39    40    35.00000  109.50000
   46    39    41    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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    50   0.01700  1.0 1.0
   24    29    33    50  -0.23550 -1.0 2.0
   24    29    33    50   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    42   0.44750  1.0 1.0
   29    33    37    42  -0.17800 -1.0 2.0
   29    33    37    42   0.20200  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    50    48   0.44750  1.0 1.0
   29    33    50    48  -0.17800 -1.0 2.0
   29    33    50    48   0.20200  1.0 3.0
   29    33    50    52   0.44750  1.0 1.0
   29    33    50    52  -0.17800 -1.0 2.0
   29    33    50    52   0.20200  1.0 3.0
   29    33    50    53   0.44750  1.0 1.0
   29    33    50    53  -0.17800 -1.0 2.0
   29    33    50    53   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    46   0.56750  1.0 1.0
   29    33    39    46  -0.07550 -1.0 2.0
   29    33    39    46   0.20000  1.0 3.0
   33    37    42    43   0.15000  1.0 3.0
   33    37    42    44   0.15000  1.0 3.0
   33    37   -42    48   0.56750  1.0 1.0
   33    37   -42    48  -0.07550 -1.0 2.0
   33    37   -42    48   0.20000  1.0 3.0
   33    37    45    83   0.06250  1.0 1.0
   33    37    45    83  -0.01100 -1.0 2.0
   33    37    45    83   0.28050  1.0 3.0
   33    50    52    59   0.56750  1.0 1.0
   33    50    52    59  -0.07550 -1.0 2.0
   33    50    52    59   0.20000  1.0 3.0
   33    50   -52    83   0.56750  1.0 1.0
   33    50   -52    83  -0.07550 -1.0 2.0
   33    50   -52    83   0.20000  1.0 3.0
   33    50    52    62   0.56750  1.0 1.0
   33    50    52    62  -0.07550 -1.0 2.0
   33    50    52    62   0.20000  1.0 3.0
   33    50    53    54   0.15000  1.0 3.0
   33    50    53    55   0.15000  1.0 3.0
   33    50    53    56   0.15000  1.0 3.0
   33    39    46    47  -0.11600  1.0 1.0
   33    39    46    47  -0.09450 -1.0 2.0
   33    39    46    47   0.21250  1.0 3.0
   37    33   -50    48   0.56750  1.0 1.0
   37    33   -50    48  -0.07550 -1.0 2.0
   37    33   -50    48   0.20000  1.0 3.0
   37    33    50    52   0.56750  1.0 1.0
   37    33    50    52  -0.07550 -1.0 2.0
   37    33    50    52   0.20000  1.0 3.0
   37    33    50    53   0.56750  1.0 1.0
   37    33    50    53  -0.07550 -1.0 2.0
   37    33    50    53   0.20000  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    46   0.86500  1.0 1.0
   37    33    39    46  -0.17500 -1.0 2.0
   37    33    39    46   0.20800  1.0 3.0
   37    42    48    49   0.15000  1.0 3.0
   37    42   -48    50   0.56750  1.0 1.0
   37    42   -48    50  -0.07550 -1.0 2.0
   37    42   -48    50   0.20000  1.0 3.0
   37    42    48    51   0.62750  1.0 1.0
   37    42    48    51  -0.30950 -1.0 2.0
   37    42    48    51   0.27300  1.0 3.0
   38    37    42    43   0.15000  1.0 3.0
   38    37    42    44   0.15000  1.0 3.0
   38    37    42    48   0.15000  1.0 3.0
   38    37    45    83   0.37050  1.0 3.0
   42    37    45    83   0.06250  1.0 1.0
   42    37    45    83  -0.01100 -1.0 2.0
   42    37    45    83   0.28050  1.0 3.0
   42    48   -50    33   0.56750  1.0 1.0
   42    48   -50    33  -0.07550 -1.0 2.0
   42    48   -50    33   0.20000  1.0 3.0
   42    48    50    52   0.56750  1.0 1.0
   42    48    50    52  -0.07550 -1.0 2.0
   42    48    50    52   0.20000  1.0 3.0
   42    48    50    53   0.56750  1.0 1.0
   42    48    50    53  -0.07550 -1.0 2.0
   42    48    50    53   0.20000  1.0 3.0
   42    48    51    57  -0.25900  1.0 1.0
   42    48    51    57  -0.47000 -1.0 2.0
   42    48    51    57   0.11750  1.0 3.0
   43    42    48    49   0.15000  1.0 3.0
   43    42    48    50   0.15000  1.0 3.0
   43    42    48    51   0.23400  1.0 3.0
   44    42    48    49   0.15000  1.0 3.0
   44    42    48    50   0.15000  1.0 3.0
   44    42    48    51   0.23400  1.0 3.0
   48    50    52    59   0.56750  1.0 1.0
   48    50    52    59  -0.07550 -1.0 2.0
   48    50    52    59   0.20000  1.0 3.0
   48    50    52    83   0.56750  1.0 1.0
   48    50    52    83  -0.07550 -1.0 2.0
   48    50    52    83   0.20000  1.0 3.0
   48    50    52    62   0.56750  1.0 1.0
   48    50    52    62  -0.07550 -1.0 2.0
   48    50    52    62   0.20000  1.0 3.0
   48    50    53    54   0.15000  1.0 3.0
   48    50    53    55   0.15000  1.0 3.0
   48    50    53    56   0.15000  1.0 3.0
   48    51    57    58   3.00000 -1.0 2.0
   48    51    57    66   2.00000 -1.0 2.0
   49    48    50    33   0.15000  1.0 3.0
   49    48    50    52   0.15000  1.0 3.0
   49    48    50    53   0.15000  1.0 3.0
   49    48    51    57   0.08050  1.0 3.0
   50    33    37    38   0.15000  1.0 3.0
   50    33   -37    42   0.56750  1.0 1.0
   50    33   -37    42  -0.07550 -1.0 2.0
   50    33   -37    42   0.20000  1.0 3.0
   50    33    37    45   0.62750  1.0 1.0
   50    33    37    45  -0.30950 -1.0 2.0
   50    33    37    45   0.27300  1.0 3.0
   50    33    39    40   0.15000  1.0 3.0
   50    33    39    41   0.15000  1.0 3.0
   50    33    39    46   0.86500  1.0 1.0
   50    33    39    46  -0.17500 -1.0 2.0
   50    33    39    46   0.20800  1.0 3.0
   50    48    51    57  -0.25900  1.0 1.0
   50    48    51    57  -0.47000 -1.0 2.0
   50    48    51    57   0.11750  1.0 3.0
   50    52    59    60   0.15000  1.0 3.0
   50    52    59    61   0.15000  1.0 3.0
   50    52    59    68  -0.95700  1.0 1.0
   50    52    59    68  -0.18200 -1.0 2.0
   50    52    59    68   0.29450  1.0 3.0
   50    52    83    77   0.34400  1.0 1.0
   50    52    83    77   0.09450 -1.0 2.0
   50    52    83    77   0.11100  1.0 3.0
   50    52    83    84   0.15000  1.0 3.0
   50    52   -83    45   0.62750  1.0 1.0
   50    52   -83    45  -0.30950 -1.0 2.0
   50    52   -83    45   0.27300  1.0 3.0
   50    52    62    63   0.15000  1.0 3.0
   50    52    62    64   0.15000  1.0 3.0
   50    52    62    65   0.15000  1.0 3.0
   52    50    53    54   0.15000  1.0 3.0
   52    50    53    55   0.15000  1.0 3.0
   52    50    53    56   0.15000  1.0 3.0
   52    59    68    69   0.30150 -1.0 2.0
   52    59    68    72   0.65300  1.0 1.0
   52    59    68    72  -0.03850 -1.0 2.0
   52    59    68    72   0.33900  1.0 3.0
   52    83   -45    37   0.06250  1.0 1.0
   52    83   -45    37  -0.01100 -1.0 2.0
   52    83   -45    37   0.28050  1.0 3.0
   59    52    83    77   0.34400  1.0 1.0
   59    52    83    77   0.09450 -1.0 2.0
   59    52    83    77   0.11100  1.0 3.0
   59    52    83    84   0.15000  1.0 3.0
   59    52    83    45   0.62750  1.0 1.0
   59    52    83    45  -0.30950 -1.0 2.0
   59    52    83    45   0.27300  1.0 3.0
   59    52    62    63   0.15000  1.0 3.0
   59    52    62    64   0.15000  1.0 3.0
   59    52    62    65   0.15000  1.0 3.0
   59    68   -72    77  -0.33500  1.0 1.0
   59    68   -72    77   1.06600 -1.0 2.0
   59    68   -72    77  -0.14000  1.0 3.0
   59    68    72    79   0.25700  1.0 1.0
   59    68    72    79   0.66200 -1.0 2.0
   59    68    72    79   0.04450  1.0 3.0
   60    59    68    69   0.00000  1.0 1.0
   60    59    68    72   0.00000  1.0 1.0
   61    59    68    69   0.00000  1.0 1.0
   61    59    68    72   0.00000  1.0 1.0
   68    72    77    78   7.00000 -1.0 2.0
   68    72    77    83   7.00000 -1.0 2.0
   68    72    79    80   0.15000  1.0 3.0
   68    72    79    81   0.15000  1.0 3.0
   68    72    79    82   0.15000  1.0 3.0
   69    68    72    77   1.00000 -1.0 2.0
   69    68    72    79  -0.64400  1.0 1.0
   69    68    72    79   0.26850 -1.0 2.0
   72    77   -83    52   0.09850  1.0 1.0
   72    77   -83    52   0.15250 -1.0 2.0
   72    77   -83    52  -0.50650  1.0 3.0
   72    77    83    84   0.00000  1.0 1.0
   72    77    83    45   0.39000  1.0 1.0
   72    77    83    45  -0.05800 -1.0 2.0
   72    77    83    45  -0.55150  1.0 3.0
   77    72    79    80   0.00000  1.0 1.0
   77    72    79    81   0.00000  1.0 1.0
   77    72    79    82   0.00000  1.0 1.0
   77    83    45    37  -0.77900  1.0 1.0
   77    83    45    37  -0.36900 -1.0 2.0
   77    83    45    37   0.40400  1.0 3.0
   78    77    83    52   0.00000  1.0 1.0
   78    77    83    84   0.33100  1.0 3.0
   78    77    83    45   0.00000  1.0 1.0
   83    52    59    60   0.15000  1.0 3.0
   83    52    59    61   0.15000  1.0 3.0
   83    52   -59    68  -0.95700  1.0 1.0
   83    52   -59    68  -0.18200 -1.0 2.0
   83    52   -59    68   0.29450  1.0 3.0
   83    52    62    63   0.15000  1.0 3.0
   83    52    62    64   0.15000  1.0 3.0
   83    52    62    65   0.15000  1.0 3.0
   84    83    45    37   0.37050  1.0 3.0
   45    37    42    43   0.23400  1.0 3.0
   45    37    42    44   0.23400  1.0 3.0
   45    37    42    48   0.62750  1.0 1.0
   45    37    42    48  -0.30950 -1.0 2.0
   45    37    42    48   0.27300  1.0 3.0
   79    72    77    78   7.00000 -1.0 2.0
   79    72    77    83   7.00000 -1.0 2.0
   62    52    59    60   0.15000  1.0 3.0
   62    52    59    61   0.15000  1.0 3.0
   62    52    59    68  -0.95700  1.0 1.0
   62    52    59    68  -0.18200 -1.0 2.0
   62    52    59    68   0.29450  1.0 3.0
   62    52    83    77   0.34400  1.0 1.0
   62    52    83    77   0.09450 -1.0 2.0
   62    52    83    77   0.11100  1.0 3.0
   62    52    83    84   0.15000  1.0 3.0
   62    52    83    45   0.62750  1.0 1.0
   62    52    83    45  -0.30950 -1.0 2.0
   62    52    83    45   0.27300  1.0 3.0
   53    50    52    59   0.56750  1.0 1.0
   53    50    52    59  -0.07550 -1.0 2.0
   53    50    52    59   0.20000  1.0 3.0
   53    50    52    83   0.56750  1.0 1.0
   53    50    52    83  -0.07550 -1.0 2.0
   53    50    52    83   0.20000  1.0 3.0
   53    50    52    62   0.56750  1.0 1.0
   53    50    52    62  -0.07550 -1.0 2.0
   53    50    52    62   0.20000  1.0 3.0
   51    48    50    33   0.62750  1.0 1.0
   51    48    50    33  -0.30950 -1.0 2.0
   51    48    50    33   0.27300  1.0 3.0
   51    48    50    52   0.62750  1.0 1.0
   51    48    50    52  -0.30950 -1.0 2.0
   51    48    50    52   0.27300  1.0 3.0
   51    48    50    53   0.62750  1.0 1.0
   51    48    50    53  -0.30950 -1.0 2.0
   51    48    50    53   0.27300  1.0 3.0
   51    57    66    67   1.63100 -1.0 2.0
   51    57    66    70  -0.56150  1.0 1.0
   51    57    66    70   2.19150 -1.0 2.0
   57    66    70    71   7.00000 -1.0 2.0
   57    66    70    73   7.00000 -1.0 2.0
   58    57    66    67   0.00000  1.0 1.0
   58    57    66    70   1.00000 -1.0 2.0
   66    70    73    74   0.00000  1.0 1.0
   66    70    73    75   0.00000  1.0 1.0
   66    70    73    76   0.00000  1.0 1.0
   67    66    70    71   7.00000 -1.0 2.0
   67    66    70    73   7.00000 -1.0 2.0
   71    70    73    74   0.33100  1.0 3.0
   71    70    73    75   0.33100  1.0 3.0
   71    70    73    76   0.33100  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    42   0.56750  1.0 1.0
   39    33    37    42  -0.07550 -1.0 2.0
   39    33    37    42   0.20000  1.0 3.0
   39    33    37    45   0.62750  1.0 1.0
   39    33    37    45  -0.30950 -1.0 2.0
   39    33    37    45   0.27300  1.0 3.0
   39    33    50    48   0.56750  1.0 1.0
   39    33    50    48  -0.07550 -1.0 2.0
   39    33    50    48   0.20000  1.0 3.0
   39    33    50    52   0.56750  1.0 1.0
   39    33    50    52  -0.07550 -1.0 2.0
   39    33    50    52   0.20000  1.0 3.0
   39    33    50    53   0.56750  1.0 1.0
   39    33    50    53  -0.07550 -1.0 2.0
   39    33    50    53   0.20000  1.0 3.0
   40    39    46    47   0.19450  1.0 3.0
   41    39    46    47   0.19450  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   59    72    68    69  10.50000 -1.0 2.0
   68    79    72    77   1.10000 -1.0 2.0
   83    78    77    72   1.10000 -1.0 2.0
   51    66    57    58  10.50000 -1.0 2.0
   57    67    66    70  15.00000 -1.0 2.0
   73    71    70    66  15.00000 -1.0 2.0
END
