* LIGAND DATABASE FILE (OPLS2005)
*
001      77    78    141    214     419
    1     0 S   NP   _N1_     1    28.06370    96.33661   -24.82176
    2     1 S   H    _HN1     2     1.02835    28.84981   168.71137
    3     1 S   H    _H1_     3     1.02777   114.74799  -109.08635
    4     1 S   H    _H2_     4     1.02957    78.42973    -4.05613
    5     1 S   CT   _CA1     5     1.50158   125.91787   102.84265
    6     5 S   HC   _HA1     6     1.09574   105.18319    87.30278
    7     5 S   CO3  _C1_     7     1.53762   112.31377   -32.84970
    8     7 S   O2Z  _O11     8     1.26372   114.98063   -43.98469
    9     7 S   O2Z  _O12     9     1.26224   114.92517   134.92948
   10     5 S   CT   _CB1    10     1.53076   107.40208  -154.80296
   11    10 S   HC   HB11    11     1.09834   109.28177   -50.03383
   12    10 S   HC   HB12    12     1.09814   110.44907    66.49613
   13    10 S   CT   _CG1    13     1.53056   112.73780  -171.06400
   14    13 S   HC   HG11    14     1.09585   110.57661   -65.87497
   15    13 S   HC   HG12    15     1.09659   109.85553    53.36873
   16    13 S   C    _CD1    16     1.51860   112.14426   173.72258
   17    16 S   O    _OE1    17     1.22783   123.22357     4.82174
   18    16 S   N    _N2_    18     1.38581   111.88904  -175.18989
   19    18 S   H    _HN2    19     1.01572   119.15100     3.31629
   20    18 S   CT1  _CA2    20     1.45777   122.63771   177.36626
   21    20 S   HC   _HA2    21     1.09750   108.75521    27.63124
   22    20 S   C    _C2_    22     1.52990   107.27841   -89.26574
   23    22 S   O    _O2_    23     1.22952   123.17125   -25.63895
   24    20 S   CT   _CB2    32     1.53181   112.47150   150.79343
   25    24 S   HC   HB21    33     1.09600   110.40749    53.40655
   26    24 S   HC   HB22    34     1.09419   109.97878   172.23403
   27    22 S   N    _N3_    24     1.38522   112.40142   157.08586
   28    27 S   H    _HN3    25     1.01644   120.29199    -2.61696
   29    24 S   S    _SG2    35     1.82439   111.26103   -67.21998
   30    27 S   CT   _CA3    26     1.45341   122.64368   178.36290
   31    30 S   HC   HA31    27     1.09563   107.97182   -52.64389
   32    30 S   HC   HA32    28     1.09554   107.50744    63.75945
   33    29 S   CT   _C14    36     1.84702    99.32375  -176.40234
   34    33 S   HC   _H11    37     1.09685   107.02467   -38.65286
   35    30 S   CO3  _C3_    29     1.52916   114.18425  -174.60886
   36    35 S   O2Z  _O31    30     1.26356   116.03255     0.61230
   37    35 S   O2Z  _O32    31     1.26424   114.42961  -179.45320
   38    33 S   CT   _C15    38     1.53874   111.17390  -156.09113
   39    38 S   HC   _H12    39     1.10003   108.64401   172.43800
   40    38 S   OS   _O38    40     1.43499   110.42266   -69.77948
   41    38 S   CO3  _C16    75     1.54251   117.00839    55.76153
   42    41 S   O2Z  _O40    76     1.26508   115.16415    34.92421
   43    41 S   O2Z  _O39    77     1.26447   115.88561  -147.35599
   44    40 S   CO   _C11    41     1.42894   112.03009   -65.46428
   45    44 S   HC   _H8_    42     1.09692   109.04495   -54.73375
   46    44 S   CT   _C12    43     1.53559   109.94497    64.83595
   47    46 S   HC   _H9_    44     1.09651   108.57413  -175.73602
   48    44 S   OS   _O37    51     1.43266   112.09372  -174.54382
   49    33 S   CT   _C13    45     1.54487   111.06770    80.89927
   50    49 S   HC   _H10    46     1.09534   110.50318   -46.11391
   51    46 S   OH   _O42    49     1.42881   109.44227    68.23020
   52    51 S   HO   _H17    50     0.97188   107.72622   179.36173
   53    48 S   CT   _C8_    52     1.43769   113.56559    63.96183
   54    53 S   HC   _H6_    53     1.09729   110.62035     7.55505
   55    49 S   OH   _O41    47     1.43317   107.32236  -161.66591
   56    55 S   HO   _H16    48     0.97269   107.69725   177.72136
   57    53 S   CT   _C9_    54     1.53411   108.02894   128.89939
   58    57 S   HC   _H7_    55     1.09845   109.31827   179.90721
   59    57 S   OS   _O34    56     1.43931   110.31299    60.58367
   60    57 S   CO3  _C10    72     1.54220   115.23050   -62.44980
   61    60 S   O2Z  _O36    73     1.26498   115.65111   154.03893
   62    60 S   O2Z  _O35    74     1.26389   115.71936   -28.29268
   63    59 S   CO   _C5_    57     1.43039   113.20770    62.58869
   64    63 S   HC   _H3_    58     1.09691   107.89637  -178.22073
   65    63 S   CT   _C6_    59     1.53559   110.17951   -60.35540
   66    65 S   HC   _H4_    60     1.09718   109.84793   -65.87147
   67    63 S   OS   _O33    67     1.43438   112.90848    62.57989
   68    53 S   CT   _C7_    61     1.54121   108.69792  -112.93005
   69    68 S   HC   _H5_    62     1.09663   109.81457   174.36960
   70    65 S   OH   _O44    65     1.42783   110.29052   176.29763
   71    70 S   HO   _H19    66     0.97195   107.49262    57.09610
   72    67 S   CT   _C4_    68     1.42157   112.26728    67.45811
   73    72 S   HC   _H13    69     1.09331   108.23424   179.51101
   74    72 S   HC   _H14    70     1.09416   110.53763    60.79666
   75    72 S   HC   _H15    71     1.09392   110.83338   -61.67392
   76    68 S   OH   _O43    63     1.42742   111.44197    56.70526
   77    76 S   HO   _H18    64     0.97445   108.42366    36.16355
  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
  15   8   2   1   1  12   6  11   4   1   1  13   6   9   6  12
   5   3   2   1  15   8   1   1  12   6  11   4   1   1  13   6
   9   6   6   5   3   2   1   3   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    49    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    49    50    55    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    44    46    47    49    50    55    56    51    41    42    43  
   38    39    40    46    49    50    55    41  
   36    37  
   37  
    0  
   39    40    44    45    46    49    50    55    48    41    42    43  
   40    44    49    41    42    43  
   44    45    46    47    49    51    48    53    41    42    43  
   42    43    44    49  
   43  
    0  
   45    46    47    49    50    55    51    52    48    53    54    57    68  
   46    47    49    51    48    53  
   47    49    50    55    56    51    52    48    53  
   49    50    55    51    52    48  
   53    54    57    58    59    65    68    69    76    60    49    51  
   50    55    56    51    52  
   55    56    51  
   52    55  
    0  
   54    57    58    59    63    65    66    68    69    76    77    70    60    61    62  
   57    58    59    65    68    69    76    60  
   56  
    0  
   58    59    63    64    65    68    69    76    67    60    61    62  
   59    63    68    60    61    62  
   63    64    65    66    68    70    67    72    60    61    62  
   61    62    63    68  
   62  
    0  
   64    65    66    68    69    76    70    71    67    72    73    74    75  
   65    66    68    70    67    72  
   66    68    69    76    77    70    71    67    72  
   68    69    76    70    71    67  
   72    73    74    75    68    70  
   69    76    77    70    71  
   76    77    70  
   71    76  
    0  
   73    74    75  
   74    75  
   75  
    0  
   77  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.3810   1.2100   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   44   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   55   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   56   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   57   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.030000   1.3810   1.2100   0.008598240   0.268726247
   59   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   60   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   63   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   68   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   72   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   76   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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    49   268.000  1.529
   38    39   340.000  1.090
   38    40   320.000  1.410
   38    41   317.000  1.522
   40    44   320.000  1.380
   44    45   340.000  1.090
   44    46   250.000  1.527
   44    48   320.000  1.380
   46    47   340.000  1.090
   46    49   268.000  1.529
   46    51   320.000  1.410
   49    50   340.000  1.090
   49    55   320.000  1.410
   55    56   553.000  0.945
   51    52   553.000  0.945
   48    53   320.000  1.410
   53    54   340.000  1.090
   53    57   268.000  1.529
   53    68   268.000  1.529
   57    58   340.000  1.090
   57    59   320.000  1.410
   57    60   317.000  1.522
   59    63   320.000  1.380
   63    64   340.000  1.090
   63    65   250.000  1.527
   63    67   320.000  1.380
   65    66   340.000  1.090
   65    68   268.000  1.529
   65    70   320.000  1.410
   68    69   340.000  1.090
   68    76   320.000  1.410
   76    77   553.000  0.945
   70    71   553.000  0.945
   67    72   320.000  1.410
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   60    61   656.000  1.250
   60    62   656.000  1.250
   41    42   656.000  1.250
   41    43   656.000  1.250
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    49    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    50.00000  109.50000
   33    38    41    70.00000  109.69300
   33    49    46    58.35000  112.70000
   33    49    50    37.50000  110.70000
   33    49    55    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    44    60.00000  109.50000
   38    41    42    70.00000  117.00000
   38    41    43    70.00000  117.00000
   40    38    39    35.00000  109.50000
   40    44    45    35.00000  109.50000
   40    44    46    90.00000  108.56700
   40    44    48    92.60000  111.55000
   44    46    47    45.00000  108.72000
   44    46    49    75.00000  109.43000
   44    46    51    90.00000  111.58700
   44    48    53    60.00000  109.50000
   46    44    45    45.00000  112.01100
   46    49    50    37.50000  110.70000
   46    49    55    50.00000  109.50000
   46    51    52    55.00000  108.50000
   49    33    34    37.50000  110.70000
   49    33    38    58.35000  112.70000
   49    46    47    37.50000  110.70000
   49    55    56    55.00000  108.50000
   55    49    50    35.00000  109.50000
   51    46    47    35.00000  109.50000
   51    46    49    50.00000  109.50000
   48    44    45    35.00000  109.50000
   48    44    46    90.00000  108.56700
   48    53    54    35.00000  109.50000
   48    53    57    50.00000  109.50000
   48    53    68    50.00000  109.50000
   53    57    58    37.50000  110.70000
   53    57    59    50.00000  109.50000
   53    57    60    70.00000  109.69300
   53    68    65    58.35000  112.70000
   53    68    69    37.50000  110.70000
   53    68    76    50.00000  109.50000
   57    53    54    37.50000  110.70000
   57    59    63    60.00000  109.50000
   57    60    61    70.00000  117.00000
   57    60    62    70.00000  117.00000
   59    57    58    35.00000  109.50000
   59    63    64    35.00000  109.50000
   59    63    65    90.00000  108.56700
   59    63    67    92.60000  111.55000
   63    65    66    45.00000  108.72000
   63    65    68    75.00000  109.43000
   63    65    70    90.00000  111.58700
   63    67    72    60.00000  109.50000
   65    63    64    45.00000  112.01100
   65    68    69    37.50000  110.70000
   65    68    76    50.00000  109.50000
   65    70    71    55.00000  108.50000
   68    53    54    37.50000  110.70000
   68    53    57    58.35000  112.70000
   68    65    66    37.50000  110.70000
   68    76    77    55.00000  108.50000
   76    68    69    35.00000  109.50000
   70    65    66    35.00000  109.50000
   70    65    68    50.00000  109.50000
   67    63    64    35.00000  109.50000
   67    63    65    90.00000  108.56700
   67    72    73    35.00000  109.50000
   67    72    74    35.00000  109.50000
   67    72    75    35.00000  109.50000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   60    57    58    35.00000  109.50000
   60    57    59    85.00000  109.63000
   62    60    61    80.00000  126.00000
   41    38    39    35.00000  109.50000
   41    38    40    85.00000  109.63000
   43    41    42    80.00000  126.00000
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    49   0.01700  1.0 1.0
   24    29    33    49  -0.23550 -1.0 2.0
   24    29    33    49   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   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  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    49    46   0.44750  1.0 1.0
   29    33    49    46  -0.17800 -1.0 2.0
   29    33    49    46   0.20200  1.0 3.0
   29    33    49    50   0.15000  1.0 3.0
   29    33    49    55   0.56750  1.0 1.0
   29    33    49    55  -0.07550 -1.0 2.0
   29    33    49    55   0.20000  1.0 3.0
   33    38    40    44   0.06250  1.0 1.0
   33    38    40    44  -0.01100 -1.0 2.0
   33    38    40    44   0.28050  1.0 3.0
   33    38    41    42   0.41150 -1.0 2.0
   33    38    41    43   0.41150 -1.0 2.0
   33    49    55    56  -0.11600  1.0 1.0
   33    49    55    56  -0.09450 -1.0 2.0
   33    49    55    56   0.21250  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.23400  1.0 3.0
   34    33    38    41  -0.11250  1.0 3.0
   34    33    49    46   0.15000  1.0 3.0
   34    33    49    50   0.15000  1.0 3.0
   34    33    49    55   0.23400  1.0 3.0
   38    33    49    46   0.56750  1.0 1.0
   38    33    49    46  -0.07550 -1.0 2.0
   38    33    49    46   0.20000  1.0 3.0
   38    33    49    50   0.15000  1.0 3.0
   38    33    49    55   0.86500  1.0 1.0
   38    33    49    55  -0.17500 -1.0 2.0
   38    33    49    55   0.20800  1.0 3.0
   38    40    44    45   0.37050  1.0 3.0
   38    40   -44    46   0.06250  1.0 1.0
   38    40   -44    46  -0.01100 -1.0 2.0
   38    40   -44    46   0.28050  1.0 3.0
   38    40    44    48  -0.81800  1.0 1.0
   39    38    40    44   0.37050  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   0.30150 -1.0 2.0
   40    38    41    43   0.30150 -1.0 2.0
   40    44    46    47   0.23400  1.0 3.0
   40    44    46    49   0.62750  1.0 1.0
   40    44    46    49  -0.30950 -1.0 2.0
   40    44    46    49   0.27300  1.0 3.0
   40    44    46    51   3.69350  1.0 1.0
   40    44    46    51  -1.82950 -1.0 2.0
   40    44    48    53  -0.53350  1.0 1.0
   40    44    48    53  -0.78350 -1.0 2.0
   40    44    48    53   0.33750  1.0 3.0
   44    46   -49    33   3.97050  1.0 1.0
   44    46    49    50   0.15000  1.0 3.0
   44    46    49    55   0.86500  1.0 1.0
   44    46    49    55  -0.17500 -1.0 2.0
   44    46    49    55   0.20800  1.0 3.0
   44    46    51    52  -0.11600  1.0 1.0
   44    46    51    52  -0.09450 -1.0 2.0
   44    46    51    52   0.21250  1.0 3.0
   44    48    53    54   0.37050  1.0 3.0
   44    48    53    57   0.06250  1.0 1.0
   44    48    53    57  -0.01100 -1.0 2.0
   44    48    53    57   0.28050  1.0 3.0
   44    48    53    68   0.06250  1.0 1.0
   44    48    53    68  -0.01100 -1.0 2.0
   44    48    53    68   0.28050  1.0 3.0
   45    44    46    47   0.15000  1.0 3.0
   45    44    46    49   0.15000  1.0 3.0
   45    44    46    51   0.23400  1.0 3.0
   45    44    48    53   0.37050  1.0 3.0
   46    44    48    53   0.06250  1.0 1.0
   46    44    48    53  -0.01100 -1.0 2.0
   46    44    48    53   0.28050  1.0 3.0
   46    49    55    56  -0.11600  1.0 1.0
   46    49    55    56  -0.09450 -1.0 2.0
   46    49    55    56   0.21250  1.0 3.0
   47    46    49    33   0.15000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    55   0.23400  1.0 3.0
   47    46    51    52   0.19450  1.0 3.0
   49    33    38    39   0.15000  1.0 3.0
   49    33   -38    40   0.62750  1.0 1.0
   49    33   -38    40  -0.30950 -1.0 2.0
   49    33   -38    40   0.27300  1.0 3.0
   49    33    38    41  -1.63150  1.0 1.0
   49    33    38    41  -0.43550 -1.0 2.0
   49    33    38    41   0.24500  1.0 3.0
   49    46    51    52  -0.11600  1.0 1.0
   49    46    51    52  -0.09450 -1.0 2.0
   49    46    51    52   0.21250  1.0 3.0
   50    49    55    56   0.19450  1.0 3.0
   51    46    49    33   0.86500  1.0 1.0
   51    46    49    33  -0.17500 -1.0 2.0
   51    46    49    33   0.20800  1.0 3.0
   51    46    49    50   0.23400  1.0 3.0
   51    46    49    55   3.75450  1.0 1.0
   48    44    46    47   0.23400  1.0 3.0
   48    44    46    49   0.62750  1.0 1.0
   48    44    46    49  -0.30950 -1.0 2.0
   48    44    46    49   0.27300  1.0 3.0
   48    44    46    51   3.69350  1.0 1.0
   48    44    46    51  -1.82950 -1.0 2.0
   48    53    57    58   0.23400  1.0 3.0
   48    53    57    59   1.11900  1.0 1.0
   48    53    57    59  -1.16350 -1.0 2.0
   48    53    57    59  -0.34150  1.0 3.0
   48    53    57    60  -3.35100  1.0 1.0
   48    53    57    60  -0.37050 -1.0 2.0
   48    53    57    60   0.22400  1.0 3.0
   48    53    68    65   0.62750  1.0 1.0
   48    53    68    65  -0.30950 -1.0 2.0
   48    53    68    65   0.27300  1.0 3.0
   48    53    68    69   0.23400  1.0 3.0
   48    53    68    76   3.69350  1.0 1.0
   48    53    68    76  -1.82950 -1.0 2.0
   53    57    59    63   0.06250  1.0 1.0
   53    57    59    63  -0.01100 -1.0 2.0
   53    57    59    63   0.28050  1.0 3.0
   53    57    60    61   0.41150 -1.0 2.0
   53    57    60    62   0.41150 -1.0 2.0
   53    68    76    77  -0.11600  1.0 1.0
   53    68    76    77  -0.09450 -1.0 2.0
   53    68    76    77   0.21250  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.23400  1.0 3.0
   54    53    57    60  -0.11250  1.0 3.0
   54    53    68    65   0.15000  1.0 3.0
   54    53    68    69   0.15000  1.0 3.0
   54    53    68    76   0.23400  1.0 3.0
   57    53    68    65   0.56750  1.0 1.0
   57    53    68    65  -0.07550 -1.0 2.0
   57    53    68    65   0.20000  1.0 3.0
   57    53    68    69   0.15000  1.0 3.0
   57    53    68    76   0.86500  1.0 1.0
   57    53    68    76  -0.17500 -1.0 2.0
   57    53    68    76   0.20800  1.0 3.0
   57    59    63    64   0.37050  1.0 3.0
   57    59   -63    65   0.06250  1.0 1.0
   57    59   -63    65  -0.01100 -1.0 2.0
   57    59   -63    65   0.28050  1.0 3.0
   57    59    63    67  -0.81800  1.0 1.0
   58    57    59    63   0.37050  1.0 3.0
   58    57    60    61   0.00000  1.0 1.0
   58    57    60    62   0.00000  1.0 1.0
   59    57    60    61   0.30150 -1.0 2.0
   59    57    60    62   0.30150 -1.0 2.0
   59    63    65    66   0.23400  1.0 3.0
   59    63    65    68   0.62750  1.0 1.0
   59    63    65    68  -0.30950 -1.0 2.0
   59    63    65    68   0.27300  1.0 3.0
   59    63    65    70   3.69350  1.0 1.0
   59    63    65    70  -1.82950 -1.0 2.0
   59    63    67    72  -0.53350  1.0 1.0
   59    63    67    72  -0.78350 -1.0 2.0
   59    63    67    72   0.33750  1.0 3.0
   63    65   -68    53   3.97050  1.0 1.0
   63    65    68    69   0.15000  1.0 3.0
   63    65    68    76   0.86500  1.0 1.0
   63    65    68    76  -0.17500 -1.0 2.0
   63    65    68    76   0.20800  1.0 3.0
   63    65    70    71  -0.11600  1.0 1.0
   63    65    70    71  -0.09450 -1.0 2.0
   63    65    70    71   0.21250  1.0 3.0
   63    67    72    73   0.37050  1.0 3.0
   63    67    72    74   0.37050  1.0 3.0
   63    67    72    75   0.37050  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    68   0.15000  1.0 3.0
   64    63    65    70   0.23400  1.0 3.0
   64    63    67    72   0.37050  1.0 3.0
   65    63    67    72   0.06250  1.0 1.0
   65    63    67    72  -0.01100 -1.0 2.0
   65    63    67    72   0.28050  1.0 3.0
   65    68    76    77  -0.11600  1.0 1.0
   65    68    76    77  -0.09450 -1.0 2.0
   65    68    76    77   0.21250  1.0 3.0
   66    65    68    53   0.15000  1.0 3.0
   66    65    68    69   0.15000  1.0 3.0
   66    65    68    76   0.23400  1.0 3.0
   66    65    70    71   0.19450  1.0 3.0
   68    53    57    58   0.15000  1.0 3.0
   68    53   -57    59   0.62750  1.0 1.0
   68    53   -57    59  -0.30950 -1.0 2.0
   68    53   -57    59   0.27300  1.0 3.0
   68    53    57    60  -1.63150  1.0 1.0
   68    53    57    60  -0.43550 -1.0 2.0
   68    53    57    60   0.24500  1.0 3.0
   68    65    70    71  -0.11600  1.0 1.0
   68    65    70    71  -0.09450 -1.0 2.0
   68    65    70    71   0.21250  1.0 3.0
   69    68    76    77   0.19450  1.0 3.0
   70    65    68    53   0.86500  1.0 1.0
   70    65    68    53  -0.17500 -1.0 2.0
   70    65    68    53   0.20800  1.0 3.0
   70    65    68    69   0.23400  1.0 3.0
   70    65    68    76   3.75450  1.0 1.0
   67    63    65    66   0.23400  1.0 3.0
   67    63    65    68   0.62750  1.0 1.0
   67    63    65    68  -0.30950 -1.0 2.0
   67    63    65    68   0.27300  1.0 3.0
   67    63    65    70   3.69350  1.0 1.0
   67    63    65    70  -1.82950 -1.0 2.0
   60    57    59    63  -1.11000  1.0 1.0
   60    57    59    63   0.50250 -1.0 2.0
   60    57    59    63   0.47450  1.0 3.0
   41    38    40    44  -1.11000  1.0 1.0
   41    38    40    44   0.50250 -1.0 2.0
   41    38    40    44   0.47450  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
   61    57    60    62  10.50000 -1.0 2.0
   42    38    41    43  10.50000 -1.0 2.0
END
