* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    163    259     488
    1     0 S   NP   _N1_     1    28.81833    95.13215   -22.66558
    2     1 S   H    _HN1     2     1.02779    94.85972   -87.79330
    3     1 S   H    _H1_     3     1.02962    85.77451    20.30759
    4     1 S   H    _H2_     4     1.02839    30.60599   154.65961
    5     1 S   CT   _CA1     5     1.50068   140.47233   137.66855
    6     5 S   HC   _HA1     6     1.09566   105.30122    68.15457
    7     5 S   CO3  _C1_     7     1.53854   112.67675   -52.21145
    8     7 S   O2Z  _O11     8     1.26332   115.09088   -37.59383
    9     7 S   O2Z  _O12     9     1.26285   114.93786   142.10769
   10     5 S   CT   _CB1    10     1.53125   107.51209  -173.65307
   11    10 S   HC   HB11    11     1.09815   109.64465   -49.59776
   12    10 S   HC   HB12    12     1.09828   110.19057    67.05075
   13    10 S   CT   _CG1    13     1.52943   112.57190  -170.69046
   14    13 S   HC   HG11    14     1.09501   110.24140   -60.99968
   15    13 S   HC   HG12    15     1.09625   110.16150    58.39180
   16    13 S   C    _CD1    16     1.51599   112.59491   179.58222
   17    16 S   O    _OE1    17     1.22690   123.32627    -0.91021
   18    16 S   N    _N2_    18     1.38661   111.41540   178.22249
   19    18 S   H    _HN2    19     1.01553   119.12335     4.59448
   20    18 S   CT1  _CA2    20     1.45997   123.24245  -175.38183
   21    20 S   HC   _HA2    21     1.09717   109.32846    -9.53079
   22    20 S   C    _C2_    22     1.53393   108.56747  -125.51825
   23    22 S   O    _O2_    23     1.23029   122.13964  -146.52631
   24    20 S   CT   _CB2    32     1.53526   111.65135   112.21315
   25    24 S   HC   HB21    33     1.09565   109.88486    60.57314
   26    24 S   HC   HB22    34     1.09537   109.63031   179.24645
   27    22 S   N    _N3_    24     1.38469   113.48508    40.69752
   28    27 S   H    _HN3    25     1.01519   118.94878    -0.32984
   29    24 S   S    _SG2    35     1.82880   112.32560   -60.02265
   30    27 S   CT   _CA3    26     1.45442   123.40916   175.39113
   31    30 S   HC   HA31    27     1.09527   109.19706    25.24393
   32    30 S   HC   HA32    28     1.09496   107.13193   142.22663
   33    29 S   CT   _C21    36     1.82705   100.08503  -161.56159
   34    33 S   HC   _H23    37     1.09604   106.65223   175.91951
   35    33 S   HC   _H24    38     1.09559   107.73469    61.46159
   36    30 S   CO3  _C3_    29     1.52920   113.12381   -98.21680
   37    36 S   O2Z  _O31    30     1.26403   115.40440   -44.85935
   38    36 S   O2Z  _O32    31     1.26356   114.98520   136.07576
   39    33 S   CT   _C19    39     1.53002   114.53170   -62.00048
   40    39 S   HC   _H10    40     1.09629   110.65213    56.31460
   41    39 S   CO4  _C18    41     1.51840   111.37239   -65.22193
   42    41 S   O    _O38    42     1.22359   124.48827   -70.93957
   43    39 S   CT   _C20    82     1.52992   110.55554   174.05852
   44    43 S   HC   _H20    83     1.09573   111.52589    58.39882
   45    43 S   HC   _H21    84     1.09569   110.77556   178.14017
   46    43 S   HC   _H22    85     1.09501   110.77757   -61.99875
   47    41 S   OS   _O37    43     1.36374   109.57372   109.81308
   48    47 S   CT   _C11    44     1.46440   118.44187   170.96208
   49    48 S   HC   _H5_    45     1.09389   105.68385   -30.09777
   50    48 S   CT   _C12    46     1.55151   107.21216    87.30243
   51    50 S   HC   _H6_    47     1.09930   106.14676   -23.48075
   52    48 S   CT   _C10    67     1.54190   106.19088  -143.78679
   53    50 S   CT   _C13    48     1.54360   116.24244  -142.20438
   54    53 S   HC   _H7_    49     1.09936   108.19035   149.59758
   55    52 S   CT   _C22    68     1.54235   113.98926   175.28279
   56    55 S   HC   _H25    69     1.08570   113.86099    75.96356
   57    55 S   HC   _H26    70     1.09560   110.70883   -45.92255
   58    55 S   HC   _H27    71     1.09734   112.12715  -164.22243
   59    53 S   CO4  _C14    50     1.50659   103.01051   -98.59684
   60    59 S   O    _O34    51     1.22070   126.35790   161.25448
   61    53 S   CT   _C17    78     1.51755   118.43897    26.53507
   62    61 S   HC   _H17    79     1.09393   112.35945   -68.38770
   63    61 S   HC   _H18    80     1.09612   110.12401   173.24013
   64    61 S   HC   _H19    81     1.09405   111.14066    54.21749
   65    59 S   OS   _O35    52     1.36728   109.27662   -19.66945
   66    50 S   CT   _C15    53     1.53119   120.66861    97.71182
   67    66 S   HC   _H8_    54     1.10118   106.04262  -157.16944
   68    66 S   CT   _C16    55     1.53419   122.65392   -35.97982
   69    68 S   HC   _H9_    56     1.09595   108.38002   -55.14288
   70    68 S   CT   _C5_    57     1.55496   118.80773    70.13497
   71    70 S   HC   _H3_    58     1.09542   109.50284    54.95915
   72    68 S   OH   _O36    76     1.44064   106.93447  -169.30855
   73    72 S   HO   _H16    77     0.97496   109.49514    42.93210
   74    70 S   CT   _C6_    59     1.53985   110.32630   -67.90480
   75    74 S   HC   _H4_    60     1.10067   105.47553   -51.11158
   76    70 S   CT   _C4_    72     1.54572   109.43690   170.20907
   77    76 S   HC   _H11    73     1.09551   111.14892    63.79329
   78    76 S   HC   _H12    74     1.09471   111.83855   -57.02256
   79    76 S   HC   _H13    75     1.09409   111.36394  -175.10715
   80    74 S   CM   _C7_    61     1.51046   119.29900  -166.21545
   81    80 S   HC   _H14    62     1.08143   123.83821    37.08985
   82    80 S   CM   _C8_    63     1.33533   113.99601  -151.50079
   83    82 S   HC   _H15    64     1.07503   129.01367  -174.12904
   84    82 S   CO4  _C9_    65     1.47208   105.11115     6.21965
   85    84 S   O    _O33    66     1.22178   122.73383  -170.10616
  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   7   5   4   3
  11   5   4   2   1   1   9   7  10   3   4   2   1   1  10  23
   8  20   9  18  11   8  10   4   3   2   9   3   5   2   1   1
   6   9   4  12   6  13   8   3   1  11   5   4   2   1   1   5
   3   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    43  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    47    43    44    45    46  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    47    48    43    44    45    46  
   41    42    47    43    44    45    46  
   42    47    48    49    50    52    43    44    45    46  
   47    48    43  
   44    45    46    47  
   45    46  
   46  
    0  
   48    49    50    51    53    66    74    84    52    55  
   49    50    51    53    54    59    65    66    67    68    70    74    75    80    82    84    85    52    55    56    57    58    61  
   50    51    53    66    74    84    52    55  
   51    53    54    59    60    65    66    67    68    69    70    74    84    52    55    72    61    62    63    64  
   53    54    59    65    66    67    68    52    61  
   55    56    57    58    76    53    66    68    70    71    74    75    80    81    82    83    84    85  
   54    59    60    65    66    67    68    61    62    63    64  
   59    60    65    66    61    62    63    64  
   56    57    58    70    74    75    80    82    84    85  
   57    58    74    84  
   58    74    84  
   74    84  
   60    65    66    67    68    61    62    63    64  
   65    66    61  
   62    63    64    65    66  
   63    64  
   64  
    0  
   66    67    68    69    70    72  
   67    68    69    70    71    74    76    72    73  
   68    69    70    72  
   69    70    71    74    75    80    76    77    78    79    72    73  
   70    71    74    76    72    73  
   71    74    75    80    81    82    84    76    77    78    79    72    73  
   74    75    80    76    77    78    79    72  
   73    74    76  
    0  
   75    80    81    82    83    84    85    76    77    78    79  
   80    81    82    84    76  
   77    78    79    80  
   78    79  
   79  
    0  
   81    82    83    84    85  
   82    83    84  
   83    84    85  
   84    85  
   85  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   84   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   85   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    43   268.000  1.529
   41    42   570.000  1.229
   41    47   214.000  1.327
   47    48   320.000  1.410
   48    49   340.000  1.090
   48    50   268.000  1.529
   48    52   268.000  1.529
   50    51   340.000  1.090
   50    53   268.000  1.529
   50    66   268.000  1.529
   53    54   340.000  1.090
   53    59   317.000  1.522
   53    61   268.000  1.529
   59    60   570.000  1.229
   59    65   214.000  1.327
   65    66   320.000  1.410
   66    67   340.000  1.090
   66    68   268.000  1.529
   68    69   340.000  1.090
   68    70   268.000  1.529
   68    72   320.000  1.410
   70    71   340.000  1.090
   70    74   268.000  1.529
   70    76   268.000  1.529
   74    75   340.000  1.090
   74    80   317.000  1.510
   74    52   268.000  1.529
   80    81   340.000  1.080
   80    82   549.000  1.340
   82    83   340.000  1.080
   82    84   320.000  1.462
   84    85   570.000  1.229
   84    52   317.000  1.522
   52    55   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   72    73   553.000  0.945
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    43    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    47    81.00000  111.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   41    39    40    35.00000  109.50000
   41    47    48    83.00000  116.90000
   47    41    42    83.00000  123.40000
   47    48    49    35.00000  109.50000
   47    48    50    50.00000  109.50000
   47    48    52    50.00000  109.50000
   48    50    51    37.50000  110.70000
   48    50    53    58.35000  112.70000
   48    50    66    58.35000  112.70000
   48    52    74    58.35000  112.70000
   48    52    84    63.00000  111.10000
   48    52    55    58.35000  112.70000
   50    48    49    37.50000  110.70000
   50    53    54    37.50000  110.70000
   50    53    59    63.00000  111.10000
   50    53    61    58.35000  112.70000
   50    66    65    50.00000  109.50000
   50    66    67    37.50000  110.70000
   50    66    68    58.35000  112.70000
   53    50    51    37.50000  110.70000
   53    59    60    80.00000  120.40000
   53    59    65    81.00000  111.40000
   53    61    62    37.50000  110.70000
   53    61    63    37.50000  110.70000
   53    61    64    37.50000  110.70000
   59    53    54    35.00000  109.50000
   59    65    66    83.00000  116.90000
   65    59    60    83.00000  123.40000
   65    66    67    35.00000  109.50000
   65    66    68    50.00000  109.50000
   66    50    51    37.50000  110.70000
   66    50    53    58.35000  112.70000
   66    68    69    37.50000  110.70000
   66    68    70    58.35000  112.70000
   66    68    72    50.00000  109.50000
   68    66    67    37.50000  110.70000
   68    70    71    37.50000  110.70000
   68    70    74    58.35000  112.70000
   68    70    76    58.35000  112.70000
   68    72    73    55.00000  108.50000
   70    68    69    37.50000  110.70000
   70    74    75    37.50000  110.70000
   70    74    80    70.00000  112.02700
   70    74    52    58.35000  112.70000
   70    76    77    37.50000  110.70000
   70    76    78    37.50000  110.70000
   70    76    79    37.50000  110.70000
   74    70    71    37.50000  110.70000
   74    80    81    35.00000  117.00000
   74    80    82    70.00000  124.00000
   74    52    84    63.00000  111.10000
   74    52    55    58.35000  112.70000
   80    74    75    35.00000  109.50000
   80    82    83    35.00000  120.00000
   80    82    84    65.00000  118.96000
   82    80    81    35.00000  120.00000
   82    84    85    80.00000  123.72100
   82    84    52    65.00000  118.62400
   84    82    83    40.00000  117.72500
   84    52    55    63.00000  111.10000
   52    48    49    37.50000  110.70000
   52    48    50    58.35000  112.70000
   52    74    75    37.50000  110.70000
   52    74    80    70.00000  112.02700
   52    84    85    80.00000  120.40000
   52    55    56    37.50000  110.70000
   52    55    57    37.50000  110.70000
   52    55    58    37.50000  110.70000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   76    70    71    37.50000  110.70000
   76    70    74    58.35000  112.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   72    68    69    35.00000  109.50000
   72    68    70    50.00000  109.50000
   61    53    54    37.50000  110.70000
   61    53    59    63.00000  111.10000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   43    39    40    37.50000  110.70000
   43    39    41    63.00000  111.10000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    47   0.36750  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    46   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    43   0.15000  1.0 3.0
   39    41    47    48   1.63150  1.0 1.0
   39    41    47    48   2.92000 -1.0 2.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    47   0.00000  1.0 1.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   41    39    43    44  -0.11250  1.0 3.0
   41    39    43    45  -0.11250  1.0 3.0
   41    39    43    46  -0.11250  1.0 3.0
   41    47    48    49   0.08050  1.0 3.0
   41    47    48    50  -0.25900  1.0 1.0
   41    47    48    50  -0.47000 -1.0 2.0
   41    47    48    50   0.11750  1.0 3.0
   41    47    48    52  -0.25900  1.0 1.0
   41    47    48    52  -0.47000 -1.0 2.0
   41    47    48    52   0.11750  1.0 3.0
   42    41    47    48   3.00000 -1.0 2.0
   47    48    50    51   0.23400  1.0 3.0
   47    48    50    53   0.62750  1.0 1.0
   47    48    50    53  -0.30950 -1.0 2.0
   47    48    50    53   0.27300  1.0 3.0
   47    48    50    66   0.62750  1.0 1.0
   47    48    50    66  -0.30950 -1.0 2.0
   47    48    50    66   0.27300  1.0 3.0
   47    48    52    74   0.62750  1.0 1.0
   47    48    52    74  -0.30950 -1.0 2.0
   47    48    52    74   0.27300  1.0 3.0
   47    48    52    84  -0.09450  1.0 1.0
   47    48    52    84  -1.12950 -1.0 2.0
   47    48    52    84   0.54000  1.0 3.0
   47    48    52    55   0.62750  1.0 1.0
   47    48    52    55  -0.30950 -1.0 2.0
   47    48    52    55   0.27300  1.0 3.0
   48    50    53    54   0.15000  1.0 3.0
   48    50    53    59  -0.95700  1.0 1.0
   48    50    53    59  -0.18200 -1.0 2.0
   48    50    53    59   0.29450  1.0 3.0
   48    50    53    61   0.56750  1.0 1.0
   48    50    53    61  -0.07550 -1.0 2.0
   48    50    53    61   0.20000  1.0 3.0
   48    50    66    65   0.62750  1.0 1.0
   48    50    66    65  -0.30950 -1.0 2.0
   48    50    66    65   0.27300  1.0 3.0
   48    50    66    67   0.15000  1.0 3.0
   48    50    66    68   0.56750  1.0 1.0
   48    50    66    68  -0.07550 -1.0 2.0
   48    50    66    68   0.20000  1.0 3.0
   48    52    55    56   0.15000  1.0 3.0
   48    52    55    57   0.15000  1.0 3.0
   48    52    55    58   0.15000  1.0 3.0
   49    48    50    51   0.15000  1.0 3.0
   49    48    50    53   0.15000  1.0 3.0
   49    48    50    66   0.15000  1.0 3.0
   49    48    52    74   0.15000  1.0 3.0
   49    48    52    84  -0.11250  1.0 3.0
   49    48    52    55   0.15000  1.0 3.0
   50    48    52    74   0.56750  1.0 1.0
   50    48    52    74  -0.07550 -1.0 2.0
   50    48    52    74   0.20000  1.0 3.0
   50    48    52    84  -0.95700  1.0 1.0
   50    48    52    84  -0.18200 -1.0 2.0
   50    48    52    84   0.29450  1.0 3.0
   50    48    52    55   0.56750  1.0 1.0
   50    48    52    55  -0.07550 -1.0 2.0
   50    48    52    55   0.20000  1.0 3.0
   50    53    59    60   0.30150 -1.0 2.0
   50    53   -59    65   0.36750  1.0 3.0
   50    53    61    62   0.15000  1.0 3.0
   50    53    61    63   0.15000  1.0 3.0
   50    53    61    64   0.15000  1.0 3.0
   50    66    68    69   0.15000  1.0 3.0
   50    66    68    70   0.56750  1.0 1.0
   50    66    68    70  -0.07550 -1.0 2.0
   50    66    68    70   0.20000  1.0 3.0
   50    66    68    72   0.86500  1.0 1.0
   50    66    68    72  -0.17500 -1.0 2.0
   50    66    68    72   0.20800  1.0 3.0
   51    50    53    54   0.15000  1.0 3.0
   51    50    53    59  -0.11250  1.0 3.0
   51    50    53    61   0.15000  1.0 3.0
   51    50    66    65   0.23400  1.0 3.0
   51    50    66    67   0.15000  1.0 3.0
   51    50    66    68   0.15000  1.0 3.0
   53    50   -66    65   0.62750  1.0 1.0
   53    50   -66    65  -0.30950 -1.0 2.0
   53    50   -66    65   0.27300  1.0 3.0
   53    50    66    67   0.15000  1.0 3.0
   53    50    66    68   0.56750  1.0 1.0
   53    50    66    68  -0.07550 -1.0 2.0
   53    50    66    68   0.20000  1.0 3.0
   53    59   -65    66   1.63150  1.0 1.0
   53    59   -65    66   2.92000 -1.0 2.0
   54    53    59    60   0.00000  1.0 1.0
   54    53    59    65   0.00000  1.0 1.0
   54    53    61    62   0.15000  1.0 3.0
   54    53    61    63   0.15000  1.0 3.0
   54    53    61    64   0.15000  1.0 3.0
   59    53    61    62  -0.11250  1.0 3.0
   59    53    61    63  -0.11250  1.0 3.0
   59    53    61    64  -0.11250  1.0 3.0
   59    65   -66    50  -0.25900  1.0 1.0
   59    65   -66    50  -0.47000 -1.0 2.0
   59    65   -66    50   0.11750  1.0 3.0
   59    65    66    67   0.08050  1.0 3.0
   59    65    66    68  -0.25900  1.0 1.0
   59    65    66    68  -0.47000 -1.0 2.0
   59    65    66    68   0.11750  1.0 3.0
   60    59    65    66   3.00000 -1.0 2.0
   65    66    68    69   0.23400  1.0 3.0
   65    66    68    70   0.62750  1.0 1.0
   65    66    68    70  -0.30950 -1.0 2.0
   65    66    68    70   0.27300  1.0 3.0
   65    66    68    72   3.69350  1.0 1.0
   65    66    68    72  -1.82950 -1.0 2.0
   66    50    53    54   0.15000  1.0 3.0
   66    50   -53    59  -0.95700  1.0 1.0
   66    50   -53    59  -0.18200 -1.0 2.0
   66    50   -53    59   0.29450  1.0 3.0
   66    50    53    61   0.56750  1.0 1.0
   66    50    53    61  -0.07550 -1.0 2.0
   66    50    53    61   0.20000  1.0 3.0
   66    68    70    71   0.15000  1.0 3.0
   66    68    70    74   0.56750  1.0 1.0
   66    68    70    74  -0.07550 -1.0 2.0
   66    68    70    74   0.20000  1.0 3.0
   66    68    70    76   0.56750  1.0 1.0
   66    68    70    76  -0.07550 -1.0 2.0
   66    68    70    76   0.20000  1.0 3.0
   66    68    72    73  -0.11600  1.0 1.0
   66    68    72    73  -0.09450 -1.0 2.0
   66    68    72    73   0.21250  1.0 3.0
   67    66    68    69   0.15000  1.0 3.0
   67    66    68    70   0.15000  1.0 3.0
   67    66    68    72   0.23400  1.0 3.0
   68    70    74    75   0.15000  1.0 3.0
   68    70    74    80   0.34400  1.0 1.0
   68    70    74    80   0.09450 -1.0 2.0
   68    70    74    80   0.11100  1.0 3.0
   68    70    74    52   0.56750  1.0 1.0
   68    70    74    52  -0.07550 -1.0 2.0
   68    70    74    52   0.20000  1.0 3.0
   68    70    76    77   0.15000  1.0 3.0
   68    70    76    78   0.15000  1.0 3.0
   68    70    76    79   0.15000  1.0 3.0
   69    68    70    71   0.15000  1.0 3.0
   69    68    70    74   0.15000  1.0 3.0
   69    68    70    76   0.15000  1.0 3.0
   69    68    72    73   0.19450  1.0 3.0
   70    68    72    73  -0.11600  1.0 1.0
   70    68    72    73  -0.09450 -1.0 2.0
   70    68    72    73   0.21250  1.0 3.0
   70    74    80    81   0.00000  1.0 1.0
   70    74    80    82   0.09850  1.0 1.0
   70    74    80    82   0.15250 -1.0 2.0
   70    74    80    82  -0.50650  1.0 3.0
   70    74    52    48   0.56750  1.0 1.0
   70    74    52    48  -0.07550 -1.0 2.0
   70    74    52    48   0.20000  1.0 3.0
   70    74    52    84  -0.95700  1.0 1.0
   70    74    52    84  -0.18200 -1.0 2.0
   70    74    52    84   0.29450  1.0 3.0
   70    74    52    55   0.56750  1.0 1.0
   70    74    52    55  -0.07550 -1.0 2.0
   70    74    52    55   0.20000  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    80   0.15000  1.0 3.0
   71    70    74    52   0.15000  1.0 3.0
   71    70    76    77   0.15000  1.0 3.0
   71    70    76    78   0.15000  1.0 3.0
   71    70    76    79   0.15000  1.0 3.0
   74    70    76    77   0.15000  1.0 3.0
   74    70    76    78   0.15000  1.0 3.0
   74    70    76    79   0.15000  1.0 3.0
   74    80    82    83   7.00000 -1.0 2.0
   74    80   -82    84   7.00000 -1.0 2.0
   74    52    55    56   0.15000  1.0 3.0
   74    52    55    57   0.15000  1.0 3.0
   74    52    55    58   0.15000  1.0 3.0
   75    74    80    81   0.33100  1.0 3.0
   75    74    80    82   0.00000  1.0 1.0
   75    74    52    48   0.15000  1.0 3.0
   75    74    52    84  -0.11250  1.0 3.0
   75    74    52    55   0.15000  1.0 3.0
   80    74    52    48   0.34400  1.0 1.0
   80    74    52    48   0.09450 -1.0 2.0
   80    74    52    48   0.11100  1.0 3.0
   80    74   -52    84  -0.98800  1.0 1.0
   80    74   -52    84   0.48800 -1.0 2.0
   80    74   -52    84   0.76800  1.0 3.0
   80    74    52    55   0.34400  1.0 1.0
   80    74    52    55   0.09450 -1.0 2.0
   80    74    52    55   0.11100  1.0 3.0
   80    82    84    85   1.00000 -1.0 2.0
   80    82   -84    52  -0.33500  1.0 1.0
   80    82   -84    52   1.06600 -1.0 2.0
   80    82   -84    52  -0.14000  1.0 3.0
   81    80    82    83   7.00000 -1.0 2.0
   81    80    82    84   7.00000 -1.0 2.0
   82    84    52    48   0.65300  1.0 1.0
   82    84    52    48  -0.03850 -1.0 2.0
   82    84    52    48   0.33900  1.0 3.0
   82    84   -52    74   0.65300  1.0 1.0
   82    84   -52    74  -0.03850 -1.0 2.0
   82    84   -52    74   0.33900  1.0 3.0
   82    84    52    55   0.65300  1.0 1.0
   82    84    52    55  -0.03850 -1.0 2.0
   82    84    52    55   0.33900  1.0 3.0
   83    82    84    85   0.00000  1.0 1.0
   83    82    84    52   0.04550  1.0 1.0
   83    82    84    52   0.83000 -1.0 2.0
   83    82    84    52  -0.04000  1.0 3.0
   84    52    55    56  -0.11250  1.0 3.0
   84    52    55    57  -0.11250  1.0 3.0
   84    52    55    58  -0.11250  1.0 3.0
   85    84    52    48   0.30150 -1.0 2.0
   85    84    52    74   0.30150 -1.0 2.0
   85    84    52    55   0.30150 -1.0 2.0
   52    48    50    51   0.15000  1.0 3.0
   52    48    50    53   0.56750  1.0 1.0
   52    48    50    53  -0.07550 -1.0 2.0
   52    48    50    53   0.20000  1.0 3.0
   52    48    50    66   0.56750  1.0 1.0
   52    48    50    66  -0.07550 -1.0 2.0
   52    48    50    66   0.20000  1.0 3.0
   52    74    80    81   0.00000  1.0 1.0
   52    74   -80    82   0.09850  1.0 1.0
   52    74   -80    82   0.15250 -1.0 2.0
   52    74   -80    82  -0.50650  1.0 3.0
   76    70    74    75   0.15000  1.0 3.0
   76    70    74    80   0.34400  1.0 1.0
   76    70    74    80   0.09450 -1.0 2.0
   76    70    74    80   0.11100  1.0 3.0
   76    70    74    52   0.56750  1.0 1.0
   76    70    74    52  -0.07550 -1.0 2.0
   76    70    74    52   0.20000  1.0 3.0
   72    68    70    71   0.23400  1.0 3.0
   72    68    70    74   0.86500  1.0 1.0
   72    68    70    74  -0.17500 -1.0 2.0
   72    68    70    74   0.20800  1.0 3.0
   72    68    70    76   0.86500  1.0 1.0
   72    68    70    76  -0.17500 -1.0 2.0
   72    68    70    76   0.20800  1.0 3.0
   61    53    59    60   0.30150 -1.0 2.0
   61    53    59    65   0.36750  1.0 3.0
   43    39    41    42   0.30150 -1.0 2.0
   43    39    41    47   0.36750  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
   37    30    36    38  10.50000 -1.0 2.0
   39    47    41    42  10.50000 -1.0 2.0
   53    65    59    60  10.50000 -1.0 2.0
   74    81    80    82   1.10000 -1.0 2.0
   84    83    82    80   1.10000 -1.0 2.0
   82    52    84    85  10.50000 -1.0 2.0
END
