* LIGAND DATABASE FILE (OPLS2005)
*
001      90    91    159    243     467
    1     0 S   NP   _N1_     1    28.23973    93.28991   -17.79290
    2     1 S   H    _HN1     2     1.02979    98.93732    14.01439
    3     1 S   H    _H1_     3     1.02829    44.79467   119.32243
    4     1 S   H    _H2_     4     1.02775    69.08047   -92.22905
    5     1 S   CT   _CA1     5     1.50173   147.61622   168.92289
    6     5 S   HC   _HA1     6     1.09566   105.33436    24.73808
    7     5 S   CO3  _C1_     7     1.53787   112.28104   -95.59295
    8     7 S   O2Z  _O11     8     1.26353   115.04312   -45.92942
    9     7 S   O2Z  _O12     9     1.26231   114.90423   133.26485
   10     5 S   CT   _CB1    10     1.52976   107.22428   142.60280
   11    10 S   HC   HB11    11     1.09823   109.28085   -51.58773
   12    10 S   HC   HB12    12     1.09718   110.15605    64.75840
   13    10 S   CT   _CG1    13     1.53058   113.10933  -173.19199
   14    13 S   HC   HG11    14     1.09573   110.31930   -61.32848
   15    13 S   HC   HG12    15     1.09592   110.36899    58.09616
   16    13 S   C    _CD1    16     1.51711   111.50627   178.00139
   17    16 S   O    _OE1    17     1.22783   122.97939   -18.11167
   18    16 S   N    _N2_    18     1.38442   112.42125   162.87823
   19    18 S   H    _HN2    19     1.01567   119.41145     5.57084
   20    18 S   CT1  _CA2    20     1.45689   122.23750  -177.48806
   21    20 S   HC   _HA2    21     1.09331   108.42081    29.81146
   22    20 S   C    _C2_    22     1.52654   107.08010   -86.98630
   23    22 S   O    _O2_    23     1.22898   122.86489   -42.17122
   24    20 S   CT   _CB2    32     1.52853   112.47512   152.55668
   25    24 S   HC   HB21    33     1.09656   109.83901    56.57641
   26    24 S   HC   HB22    34     1.09564   111.29768   174.10818
   27    22 S   N    _N3_    24     1.38452   112.26833   138.93584
   28    27 S   H    _HN3    25     1.01558   120.11860     1.98997
   29    24 S   S    _SG2    35     1.82957   113.16278   -62.52421
   30    27 S   CT   _CA3    26     1.45363   123.21497  -178.29028
   31    30 S   HC   HA31    27     1.09518   107.09857   -80.88702
   32    30 S   HC   HA32    28     1.09536   108.78570    35.96955
   33    29 S   CT   _C11    36     1.83085   100.71300   -77.22765
   34    33 S   HC   _H10    37     1.09479   106.30626  -126.39898
   35    33 S   HC   _H11    38     1.09445   109.56108    -9.61237
   36    30 S   CO3  _C3_    29     1.53016   113.73246   158.26574
   37    36 S   O2Z  _O31    30     1.26479   115.99093    -0.79721
   38    36 S   O2Z  _O32    31     1.26349   114.57738   179.51261
   39    33 S   CT   _C10    39     1.52827   111.47679   113.97588
   40    39 S   HC   _H6_    40     1.09799   111.33205    41.08278
   41    39 S   CT   _C9_    41     1.52861   114.21940   164.78052
   42    41 S   HC   _H5_    42     1.09372   112.57110   -81.96421
   43    41 S   CT   _C8_    43     1.52054   101.26735   157.34111
   44    43 S   HC   _H4_    44     1.09467   109.22599    81.41407
   45    41 S   OH   _O34    89     1.42585   111.11953    38.40534
   46    45 S   HO   _H12    90     0.97137   109.05063    67.04466
   47    43 S   CO   _C7_    45     1.53063   101.83901   -37.91469
   48    47 S   HC   _H3_    46     1.09328   108.66737   -90.24214
   49    43 S   OH   _O35    87     1.41496   111.91356  -158.49979
   50    49 S   HO   _H13    88     0.97785   107.89701   173.43870
   51    47 S   N*   _N5_    47     1.44849   116.96109   147.50401
   52    39 S   OS   _O33    86     1.44191   109.91635   -77.39361
   53    51 S   CRA  _C4_    48     1.37070   125.18722   -41.35430
   54    53 S   HA   _H9_    49     1.08159   122.92667    -7.85076
   55    53 S   N5B  _N4_    50     1.31254   112.11077   170.78795
   56    55 S   C5B  _C5_    51     1.37731   105.16307     2.07924
   57    51 S   C5A  _C6_    52     1.37452   127.86035   134.35435
   58    56 S   C    _C18    81     1.45107   122.56644   179.86294
   59    58 S   O    _O43    82     1.22794   123.00383  -174.36007
   60    57 S   NG   _N6_    53     1.39924   131.19032     8.74323
   61    60 S   H    _H14    54     1.01506   115.77588  -162.73691
   62    58 S   N    _N8_    83     1.37540   113.84535     5.61657
   63    62 S   H    _H24    84     1.01541   121.63073     2.53435
   64    62 S   H    _H25    85     1.01335   120.78695   178.67914
   65    60 S   CG   _C12    55     1.32492   126.79770    25.10789
   66    65 S   HC   _H15    56     1.07669   118.17615     4.79722
   67    65 S   NG   _N7_    57     1.32958   128.02354  -176.95355
   68    67 S   H    _H16    58     1.02225   116.54799  -178.62271
   69    67 S   CT   _C13    59     1.46478   124.88562     3.88222
   70    69 S   HC   _H17    60     1.09340   109.13372  -157.61066
   71    69 S   HC   _H18    61     1.09143   110.00260   -38.08644
   72    69 S   CO4  _C14    62     1.51151   107.41669    84.18588
   73    72 S   O    _O36    63     1.23293   121.51966    33.37811
   74    72 S   CT   _C15    64     1.52551   117.35919  -147.95954
   75    74 S   HC   _H7_    65     1.09546   108.13096   -48.20843
   76    74 S   CT   _C16    66     1.53310   111.75979    73.40585
   77    76 S   HC   _H8_    67     1.09403   110.09668   -56.01074
   78    74 S   OH   _O42    79     1.42229   109.23800  -163.31590
   79    78 S   HO   _H23    80     0.97275   108.25145   -53.67590
   80    76 S   CT   _C17    68     1.52919   114.04330    67.68624
   81    80 S   HC   _H19    69     1.09334   111.01152   -48.99724
   82    80 S   HC   _H20    70     1.09442   111.28492    73.43365
   83    76 S   OH   _O41    77     1.43136   108.22735  -171.20969
   84    83 S   HO   _H22    78     0.97364   107.04942  -177.14097
   85    80 S   OS   _O37    71     1.42581   107.96036  -167.99196
   86    85 S   P2   _P1_    72     1.63207   118.96115   171.49111
   87    86 S   O2Z  _O40    73     1.51092   108.26590  -180.00000
   88    86 S   O2Z  _O38    74     1.51191   110.02497   -46.07633
   89    86 S   OS   _O39    75     1.62956    99.30874    67.83187
   90    89 S   HO   _H21    76     0.97903   116.19063    83.13746
  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
  10   5   4   2   1   1  12   6  11   7  11   7   4   1  11   5
   3   1  10   2   6   3   6   9   8   5   3   6   3   2   1   1
   7   3   7   4   8   4   3   9   4  11   6  10   7   3   1   9
   4   3   2   1   5   4   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    52  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    47    52    45  
   35    39    40    41    52  
   39    40    41    52  
   37    38  
   38  
    0  
   40    41    42    43    44    47    48    51    52    49    45    46  
   41    42    43    47    52    45  
   42    43    44    47    48    51    52    49    50    45    46  
   43    44    47    52    49    45    46  
   44    47    48    51    53    57    52    49    50    45    46  
   47    48    51    52    49    50    45  
   46    47    49    52  
    0  
   48    51    53    54    55    56    57    60    52    49    50  
   51    53    57    52    49  
   50    51    52  
    0  
   53    54    55    56    57    60    61    65    58    52  
   53    57  
   54    55    56    57    60    58  
   55    56    57  
   56    57    60    58    59    62  
   57    60    61    65    58    59    62    63    64  
   60    61    65    66    67    58    59    62  
   59    62    63    64    60  
   62    63    64  
   61    65    66    67    68    69  
   65    66    67  
   63    64  
   64  
    0  
   66    67    68    69    70    71    72  
   67    68    69  
   68    69    70    71    72    73    74  
   69    70    71    72  
   70    71    72    73    74    75    76    78  
   71    72    73    74  
   72    73    74  
   73    74    75    76    77    80    83    78    79  
   74    75    76    78  
   75    76    77    80    81    82    85    83    84    78    79  
   76    77    80    83    78    79  
   77    80    81    82    85    86    83    84    78    79  
   80    81    82    85    83    84    78  
   79    80    83  
    0  
   81    82    85    86    87    88    89    83    84  
   82    85    86    83  
   85    86    83  
   84    85  
    0  
   86    87    88    89    90  
   87    88    89    90  
   88    89    90  
   89    90  
   90  
    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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660   0.027000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.2500   0.1700   0.122000   1.8000   1.6000   0.001000000  -0.511443539
   52   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   53   3.5500   0.0700   0.275000   2.0020   1.7750   0.001000000  -0.843144165
   54   2.4200   0.0300   0.078000   1.3810   1.2100   0.030040813   0.268726247
   55   3.2500   0.1700  -0.563000   1.8000   1.6000   0.001000000  -0.511443539
   56   3.5500   0.0700   0.121500   2.0020   1.7750   0.001000000  -0.843144165
   57   3.5500   0.0700   0.101000   2.0020   1.7750   0.001000000  -0.843144165
   58   3.7500   0.1050   0.638500   1.9250   1.7000   0.001000000  -0.126889456
   59   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   60   3.2500   0.1700  -0.228500   1.8650   1.6500   0.051222218  -2.220205820
   61   0.0000   0.0000   0.345100   0.9960   0.8600   0.030040813  -0.651083722
   62   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   63   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   64   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   65   2.2500   0.0500   0.227700   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.139100   1.4250   1.2500   0.008598240   0.268726247
   67   3.2500   0.1700  -0.340900   2.2900   2.0360   0.003973653   1.685851020
   68   0.0000   0.0000   0.345100   0.9960   0.8600   0.030040813  -0.651083722
   69   3.5000   0.0660   0.192400   1.9750   1.7500   0.005000000  -0.741685710
   70   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   85   2.8500   0.1400  -0.610000   1.5900   1.4000   0.020110767  -0.896042159
   86   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   87   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   88   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   89   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   90   0.5000   0.0300   0.380000   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    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   268.000  1.529
   39    52   320.000  1.410
   41    42   340.000  1.090
   41    43   268.000  1.529
   41    45   320.000  1.410
   43    44   340.000  1.090
   43    47   250.000  1.527
   43    49   320.000  1.410
   47    48   340.000  1.090
   47    51   275.000  1.479
   47    52   320.000  1.380
   51    53   477.000  1.343
   51    57   427.000  1.381
   53    54   367.000  1.080
   53    55   488.000  1.335
   55    56   410.000  1.394
   56    57   520.000  1.370
   56    58   310.000  1.477
   57    60   415.000  1.386
   60    61   434.000  1.010
   60    65   481.000  1.340
   65    66   385.000  1.083
   65    67   481.000  1.340
   67    68   434.000  1.010
   67    69   337.000  1.463
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   317.000  1.522
   72    73   570.000  1.229
   72    74   317.000  1.522
   74    75   340.000  1.090
   74    76   268.000  1.529
   74    78   320.000  1.410
   76    77   340.000  1.090
   76    80   268.000  1.529
   76    83   320.000  1.410
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    85   320.000  1.410
   85    86   230.000  1.697
   86    87   525.000  1.480
   86    88   525.000  1.480
   86    89   230.000  1.697
   89    90   553.000  0.945
   83    84   553.000  0.945
   78    79   553.000  0.945
   58    59   570.000  1.229
   58    62   490.000  1.335
   62    63   434.000  1.010
   62    64   434.000  1.010
   49    50   553.000  0.945
   45    46   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    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    58.35000  112.70000
   33    39    52    50.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    37.50000  110.70000
   39    41    43    58.35000  112.70000
   39    41    45    50.00000  109.50000
   39    52    47    60.00000  109.50000
   41    39    40    37.50000  110.70000
   41    43    44    37.50000  110.70000
   41    43    47    75.00000  109.43000
   41    43    49    50.00000  109.50000
   41    45    46    55.00000  108.50000
   43    41    42    37.50000  110.70000
   43    47    48    45.00000  112.01100
   43    47    51    75.00000  107.44000
   43    47    52    90.00000  108.56700
   43    49    50    55.00000  108.50000
   47    43    44    45.00000  108.72000
   47    51    53    60.00000  127.66100
   47    51    57    65.00000  127.50000
   51    47    48    55.00000  103.44000
   51    53    54    35.00000  120.00000
   51    53    55    70.00000  120.00000
   51    57    56    70.00000  106.30000
   51    57    60    75.00000  119.25000
   53    55    56    70.00000  110.00000
   55    53    54    35.00000  120.00000
   55    56    57    70.00000  111.00000
   55    56    58    65.00000  122.69000
   56    57    60    60.00000  129.49600
   56    58    59    80.00000  122.33200
   56    58    62    75.00000  113.48100
   57    51    53    70.00000  109.80000
   57    60    61    20.00000  113.50000
   57    60    65    65.00000  118.38100
   60    65    66    45.00000  116.52200
   60    65    67    70.00000  120.00000
   65    60    61    35.00000  120.00000
   65    67    68    35.00000  120.00000
   65    67    69    50.00000  123.20000
   67    65    66    45.00000  116.52200
   67    69    70    35.00000  109.50000
   67    69    71    35.00000  109.50000
   67    69    72    80.00000  111.64100
   69    67    68    35.00000  118.40000
   69    72    73    80.00000  120.40000
   69    72    74    70.00000  116.00000
   71    69    70    33.00000  107.80000
   72    69    70    35.00000  109.50000
   72    69    71    35.00000  109.50000
   72    74    75    35.00000  109.50000
   72    74    76    63.00000  111.10000
   72    74    78    90.00000  109.61100
   74    72    73    80.00000  120.40000
   74    76    77    37.50000  110.70000
   74    76    80    58.35000  112.70000
   74    76    83    50.00000  109.50000
   74    78    79    55.00000  108.50000
   76    74    75    37.50000  110.70000
   76    80    81    37.50000  110.70000
   76    80    82    37.50000  110.70000
   76    80    85    50.00000  109.50000
   76    83    84    55.00000  108.50000
   80    76    77    37.50000  110.70000
   80    85    86   100.00000  120.50000
   82    80    81    33.00000  107.80000
   85    80    81    35.00000  109.50000
   85    80    82    35.00000  109.50000
   85    86    87   100.00000  108.23000
   85    86    88   100.00000  108.23000
   85    86    89    45.00000  102.60000
   86    89    90    45.00000  108.50000
   88    86    87   140.00000  119.90000
   89    86    87   100.00000  108.23000
   89    86    88   100.00000  108.23000
   83    76    77    35.00000  109.50000
   83    76    80    50.00000  109.50000
   78    74    75    35.00000  109.50000
   78    74    76    50.00000  109.50000
   58    56    57    60.00000  124.35000
   58    62    63    35.00000  119.80000
   58    62    64    35.00000  119.80000
   62    58    59    80.00000  122.90000
   64    62    63    35.00000  120.00000
   52    39    40    35.00000  109.50000
   52    39    41    50.00000  109.50000
   52    47    48    35.00000  109.50000
   52    47    51   105.00000  106.22000
   49    43    44    35.00000  109.50000
   49    43    47    90.00000  111.58700
   45    41    42    35.00000  109.50000
   45    41    43    50.00000  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    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   0.44750  1.0 1.0
   29    33    39    41  -0.17800 -1.0 2.0
   29    33    39    41   0.20200  1.0 3.0
   29    33    39    52   0.56750  1.0 1.0
   29    33    39    52  -0.07550 -1.0 2.0
   29    33    39    52   0.20000  1.0 3.0
   33    39    41    42   0.15000  1.0 3.0
   33    39    41    43   0.56750  1.0 1.0
   33    39    41    43  -0.07550 -1.0 2.0
   33    39    41    43   0.20000  1.0 3.0
   33    39    41    45   0.86500  1.0 1.0
   33    39    41    45  -0.17500 -1.0 2.0
   33    39    41    45   0.20800  1.0 3.0
   33    39    52    47   0.06250  1.0 1.0
   33    39    52    47  -0.01100 -1.0 2.0
   33    39    52    47   0.28050  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    52   0.23400  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    52   0.23400  1.0 3.0
   39    41    43    44   0.15000  1.0 3.0
   39    41   -43    47   3.97050  1.0 1.0
   39    41    43    49   0.86500  1.0 1.0
   39    41    43    49  -0.17500 -1.0 2.0
   39    41    43    49   0.20800  1.0 3.0
   39    41    45    46  -0.11600  1.0 1.0
   39    41    45    46  -0.09450 -1.0 2.0
   39    41    45    46   0.21250  1.0 3.0
   40    39    41    42   0.15000  1.0 3.0
   40    39    41    43   0.15000  1.0 3.0
   40    39    41    45   0.23400  1.0 3.0
   40    39    52    47   0.37050  1.0 3.0
   41    39   -52    47   0.06250  1.0 1.0
   41    39   -52    47  -0.01100 -1.0 2.0
   41    39   -52    47   0.28050  1.0 3.0
   41    43    47    48   0.15000  1.0 3.0
   41    43    47    51  -0.64600  1.0 1.0
   41    43    47    51   0.58400 -1.0 2.0
   41    43   -47    52   0.62750  1.0 1.0
   41    43   -47    52  -0.30950 -1.0 2.0
   41    43   -47    52   0.27300  1.0 3.0
   41    43    49    50  -0.11600  1.0 1.0
   41    43    49    50  -0.09450 -1.0 2.0
   41    43    49    50   0.21250  1.0 3.0
   42    41    43    44   0.15000  1.0 3.0
   42    41    43    47   0.15000  1.0 3.0
   42    41    43    49   0.23400  1.0 3.0
   42    41    45    46   0.19450  1.0 3.0
   43    41    45    46  -0.11600  1.0 1.0
   43    41    45    46  -0.09450 -1.0 2.0
   43    41    45    46   0.21250  1.0 3.0
   43    47    51    53   1.10250  1.0 1.0
   43    47    51    53   0.01650 -1.0 2.0
   43    47    51    53   0.39100  1.0 3.0
   43    47    51    57   1.10250  1.0 1.0
   43    47    51    57   0.01650 -1.0 2.0
   43    47    51    57   0.39100  1.0 3.0
   43    47   -52    39   0.06250  1.0 1.0
   43    47   -52    39  -0.01100 -1.0 2.0
   43    47   -52    39   0.28050  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   44    43    47    51   0.15000  1.0 3.0
   44    43    47    52   0.23400  1.0 3.0
   44    43    49    50   0.19450  1.0 3.0
   47    43    49    50  -0.11600  1.0 1.0
   47    43    49    50  -0.09450 -1.0 2.0
   47    43    49    50   0.21250  1.0 3.0
   47    51    53    54   3.62500 -1.0 2.0
   47    51    53    55   3.62500 -1.0 2.0
   47    51    57    56   0.81400  1.0 1.0
   47    51    57    56   1.55550 -1.0 2.0
   47    51    57    60   3.62500 -1.0 2.0
   48    47    51    53   0.00000  1.0 1.0
   48    47    51    57   0.00000  1.0 1.0
   48    47    52    39   0.37050  1.0 3.0
   51    47    52    39  -2.37750  1.0 1.0
   51    47    52    39  -0.08150 -1.0 2.0
   51    47    52    39   0.59000  1.0 3.0
   51    53   -55    56   5.00000 -1.0 2.0
   51    57    60    61   1.75000 -1.0 2.0
   51    57    60    65   0.96250 -1.0 2.0
   53    51   -57    56   1.40000 -1.0 2.0
   53    51    57    60   3.62500 -1.0 2.0
   53    55   -56    57   2.40000 -1.0 2.0
   53    55    56    58   3.62500 -1.0 2.0
   54    53    55    56   5.00000 -1.0 2.0
   55    56   -57    51   5.37500 -1.0 2.0
   55    56    57    60   3.62500 -1.0 2.0
   55    56    58    59   1.05000 -1.0 2.0
   55    56    58    62   1.61600  1.0 1.0
   55    56    58    62  -0.04750 -1.0 2.0
   55    56    58    62   0.11700  1.0 3.0
   56    57    60    61   1.75000 -1.0 2.0
   56    57    60    65   0.00750  1.0 1.0
   56    57    60    65  -0.23950 -1.0 2.0
   56    57    60    65  -0.39650 -1.0 4.0
   56    58    62    63   2.56700 -1.0 2.0
   56    58    62    64   2.56700 -1.0 2.0
   57    51    53    54   2.32500 -1.0 2.0
   57    51   -53    55   2.32500 -1.0 2.0
   57    56    58    59   1.05000 -1.0 2.0
   57    56    58    62   0.75700  1.0 1.0
   57    56    58    62   0.34650 -1.0 2.0
   57    56    58    62   0.33000  1.0 3.0
   57    56    58    62  -0.28100 -1.0 4.0
   57    60    65    66   0.00000  1.0 1.0
   57    60    65    67  -0.27700  1.0 1.0
   57    60    65    67   1.87200 -1.0 2.0
   60    65    67    68   1.50000 -1.0 2.0
   60    65    67    69   3.96800 -1.0 2.0
   61    60    65    66   1.00000 -1.0 2.0
   61    60    65    67   1.50000 -1.0 2.0
   65    67    69    70   0.08850  1.0 3.0
   65    67    69    71   0.08850  1.0 3.0
   65    67    69    72  -0.12500  1.0 1.0
   65    67    69    72  -0.12500 -1.0 2.0
   65    67    69    72   0.25000  1.0 3.0
   66    65    67    68   1.00000 -1.0 2.0
   66    65    67    69  -0.09200  1.0 1.0
   66    65    67    69   0.68550 -1.0 2.0
   67    69    72    73   0.30150 -1.0 2.0
   67    69    72    74   0.65300  1.0 1.0
   67    69    72    74  -0.03850 -1.0 2.0
   67    69    72    74   0.33900  1.0 3.0
   68    67    69    70   0.00000  1.0 1.0
   68    67    69    71   0.00000  1.0 1.0
   68    67    69    72   0.00000  1.0 1.0
   69    72    74    75   0.00000  1.0 1.0
   69    72    74    76   0.60050  1.0 1.0
   69    72    74    76   0.05600 -1.0 2.0
   69    72    74    76   0.26150  1.0 3.0
   69    72    74    78   0.55300  1.0 1.0
   69    72    74    78   1.25850 -1.0 2.0
   69    72    74    78  -0.23600  1.0 3.0
   70    69    72    73   0.00000  1.0 1.0
   70    69    72    74   0.00000  1.0 1.0
   71    69    72    73   0.00000  1.0 1.0
   71    69    72    74   0.00000  1.0 1.0
   72    74    76    77  -0.11250  1.0 3.0
   72    74    76    80  -0.95700  1.0 1.0
   72    74    76    80  -0.18200 -1.0 2.0
   72    74    76    80   0.29450  1.0 3.0
   72    74    76    83  -0.09450  1.0 1.0
   72    74    76    83  -1.12950 -1.0 2.0
   72    74    76    83   0.54000  1.0 3.0
   72    74    78    79   0.91850  1.0 1.0
   72    74    78    79   0.57950  1.0 3.0
   73    72    74    75   0.00000  1.0 1.0
   73    72    74    76   0.30150 -1.0 2.0
   73    72    74    78   0.30150 -1.0 2.0
   74    76    80    81   0.15000  1.0 3.0
   74    76    80    82   0.15000  1.0 3.0
   74    76    80    85   0.62750  1.0 1.0
   74    76    80    85  -0.30950 -1.0 2.0
   74    76    80    85   0.27300  1.0 3.0
   74    76    83    84  -0.11600  1.0 1.0
   74    76    83    84  -0.09450 -1.0 2.0
   74    76    83    84   0.21250  1.0 3.0
   75    74    76    77   0.15000  1.0 3.0
   75    74    76    80   0.15000  1.0 3.0
   75    74    76    83   0.23400  1.0 3.0
   75    74    78    79   0.19450  1.0 3.0
   76    74    78    79  -0.11600  1.0 1.0
   76    74    78    79  -0.09450 -1.0 2.0
   76    74    78    79   0.21250  1.0 3.0
   76    80    85    86  -2.65550  1.0 1.0
   76    80    85    86  -0.22350 -1.0 2.0
   76    80    85    86   0.24150  1.0 3.0
   77    76    80    81   0.15000  1.0 3.0
   77    76    80    82   0.15000  1.0 3.0
   77    76    80    85   0.23400  1.0 3.0
   77    76    83    84   0.19450  1.0 3.0
   80    76    83    84  -0.11600  1.0 1.0
   80    76    83    84  -0.09450 -1.0 2.0
   80    76    83    84   0.21250  1.0 3.0
   80    85    86    87   0.00000  1.0 1.0
   80    85    86    88   0.00000  1.0 1.0
   80    85    86    89   0.05050  1.0 1.0
   80    85    86    89  -1.30700 -1.0 2.0
   80    85    86    89   0.91550  1.0 3.0
   81    80    85    86   0.03000  1.0 3.0
   82    80    85    86   0.03000  1.0 3.0
   85    86    89    90   0.00000  1.0 1.0
   87    86    89    90   0.00000  1.0 1.0
   88    86    89    90   0.00000  1.0 1.0
   83    76    80    81   0.23400  1.0 3.0
   83    76    80    82   0.23400  1.0 3.0
   83    76    80    85   3.69350  1.0 1.0
   83    76    80    85  -1.82950 -1.0 2.0
   78    74    76    77   0.23400  1.0 3.0
   78    74    76    80   0.86500  1.0 1.0
   78    74    76    80  -0.17500 -1.0 2.0
   78    74    76    80   0.20800  1.0 3.0
   78    74    76    83   3.75450  1.0 1.0
   58    56    57    51   3.62500 -1.0 2.0
   58    56    57    60   3.62500 -1.0 2.0
   59    58    62    63   2.45000 -1.0 2.0
   59    58    62    64   2.45000 -1.0 2.0
   52    39    41    42   0.23400  1.0 3.0
   52    39   -41    43   0.62750  1.0 1.0
   52    39   -41    43  -0.30950 -1.0 2.0
   52    39   -41    43   0.27300  1.0 3.0
   52    39    41    45   3.69350  1.0 1.0
   52    39    41    45  -1.82950 -1.0 2.0
   52    47    51    53   0.10350  1.0 1.0
   52    47    51    53  -0.15350 -1.0 2.0
   52    47    51    57   0.10350  1.0 1.0
   52    47    51    57  -0.15350 -1.0 2.0
   49    43    47    48   0.23400  1.0 3.0
   49    43    47    51   2.76900  1.0 1.0
   49    43    47    51  -0.24350 -1.0 2.0
   49    43    47    51  -0.78250  1.0 3.0
   49    43    47    52   3.69350  1.0 1.0
   49    43    47    52  -1.82950 -1.0 2.0
   45    41    43    44   0.23400  1.0 3.0
   45    41    43    47   0.86500  1.0 1.0
   45    41    43    47  -0.17500 -1.0 2.0
   45    41    43    47   0.20800  1.0 3.0
   45    41    43    49   3.75450  1.0 1.0
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
   53    57    51    47   4.00000 -1.0 2.0
   55    54    53    51   1.10000 -1.0 2.0
   57    58    56    55   4.00000 -1.0 2.0
   56    60    57    51   4.00000 -1.0 2.0
   61    65    60    57   1.00000 -1.0 2.0
   60    66    65    67  10.50000 -1.0 2.0
   69    68    67    65   1.00000 -1.0 2.0
   69    74    72    73  10.50000 -1.0 2.0
   56    62    58    59  10.50000 -1.0 2.0
   64    58    62    63   1.00000 -1.0 2.0
END
