* LIGAND DATABASE FILE (OPLS2005)
*
001      88    90    165    248     474
    1     0 S   NP   _N1_     1    28.94067    96.80710   -21.71721
    2     1 S   H    _HN1     2     1.02950    71.62493    10.53155
    3     1 S   H    _H1_     3     1.02834    42.84995   155.03104
    4     1 S   H    _H2_     4     1.02792    97.20434   -96.43797
    5     1 S   CT   _CA1     5     1.50089   147.10483   110.02804
    6     5 S   HC   _HA1     6     1.09578   105.20737    90.27427
    7     5 S   CO3  _C1_     7     1.53675   112.38390   -29.95113
    8     7 S   O2Z  _O11     8     1.26353   115.07220   -46.23180
    9     7 S   O2Z  _O12     9     1.26214   114.90629   132.94473
   10     5 S   CT   _CB1    10     1.53048   107.43055  -151.85656
   11    10 S   HC   HB11    11     1.09836   109.22421   -50.84668
   12    10 S   HC   HB12    12     1.09813   110.52438    65.68794
   13    10 S   CT   _CG1    13     1.53020   112.67544  -171.86945
   14    13 S   HC   HG11    14     1.09609   110.65077   -67.08009
   15    13 S   HC   HG12    15     1.09668   109.81852    52.18932
   16    13 S   C    _CD1    16     1.51824   112.03516   172.54504
   17    16 S   O    _OE1    17     1.22744   123.22656     7.90020
   18    16 S   N    _N2_    18     1.38571   111.73741  -172.21465
   19    18 S   H    _HN2    19     1.01609   119.06709     0.92408
   20    18 S   CT1  _CA2    20     1.46329   123.45550   177.58995
   21    20 S   HC   _HA2    21     1.09733   109.38124     1.10394
   22    20 S   C    _C2_    22     1.53534   108.88148  -114.39538
   23    22 S   O    _O2_    23     1.23059   122.26228  -151.17913
   24    20 S   CT   _CB2    32     1.53237   111.10629   123.13730
   25    24 S   HC   HB21    33     1.09412   109.33274    55.32523
   26    24 S   HC   HB22    34     1.09492   110.98015   173.96473
   27    22 S   N    _N3_    24     1.38331   113.73831    36.47907
   28    27 S   H    _HN3    25     1.01582   119.50380    -3.69825
   29    24 S   S    _SG2    35     1.82882   110.97230   -66.70268
   30    27 S   CT   _CA3    26     1.45265   123.24832   177.07986
   31    30 S   HC   HA31    27     1.09547   107.55236   -63.97762
   32    30 S   HC   HA32    28     1.09556   107.94788    52.46422
   33    29 S   CT   _C22    36     1.82133    99.88551   154.71168
   34    33 S   HC   _H24    37     1.09472   107.95834    52.37996
   35    33 S   HC   _H25    38     1.09468   108.25007   166.56391
   36    30 S   CO3  _C3_    29     1.52956   114.05892   174.46455
   37    36 S   O2Z  _O31    30     1.26379   116.07313     0.62024
   38    36 S   O2Z  _O32    31     1.26427   114.41323  -179.34240
   39    33 S   CM   _C20    39     1.50571   112.09590   -72.41860
   40    39 S   CMA  _C21    40     1.35051   125.73621   120.71892
   41    40 S   OM   _O38    41     1.26317   127.96302     1.24506
   42    40 S   OS   _O37    42     1.41277   110.04160  -176.70236
   43    42 S   CT   _C11    43     1.43640   107.21963   -14.66628
   44    43 S   HC   _H4_    44     1.09480   106.78834   -97.58256
   45    39 S   CT   _C12    45     1.51079   122.39349   -57.75457
   46    45 S   HC   _H5_    46     1.09768   107.50296    73.20933
   47    43 S   C3T  _C10    62     1.49963   108.52880   142.98403
   48    47 S   HC   _H3_    63     1.08276   113.11539  -102.57557
   49    45 S   CT   _C13    47     1.55552   113.82329   -46.62507
   50    49 S   HC   _H6_    48     1.09710   107.05144    50.60949
   51    81 S   O3T  _O33    64     1.43387   117.31004  -147.90349
   52    49 S   CT   _C14    49     1.55194   116.31558   167.17668
   53    52 S   HC   _H15    50     1.09833   107.62233   -58.28123
   54    52 S   HC   _H16    51     1.09815   108.65416  -171.80509
   55    49 S   OS   _O34    74     1.44379   109.20508   -66.16984
   56    52 S   CM   _C5_    52     1.51584   117.51303    66.56896
   57    55 S   CO4  _C15    75     1.35849   118.40627   147.74428
   58    57 S   O    _O35    76     1.22191   126.25334     1.74114
   59    56 S   CM   _C6_    53     1.34855   119.74642  -110.02014
   60    59 S   HC   _H10    54     1.08947   118.16502    -2.81279
   61    56 S   CT   _C4_    70     1.50393   115.86752    70.23668
   62    61 S   HC   _H7_    71     1.09266   111.01683   -76.93896
   63    61 S   HC   _H8_    72     1.09253   112.96780   161.50154
   64    61 S   HC   _H9_    73     1.09550   110.20156    43.06222
   65    57 S   CM   _C16    77     1.49471   108.96941  -178.62741
   66    59 S   CT   _C7_    55     1.50703   127.47864   168.17690
   67    66 S   HC   _H11    56     1.09315   112.01734    17.93373
   68    66 S   HC   _H12    57     1.09608   108.94312   135.25153
   69    65 S   CM   _C17    78     1.34626   115.92942  -159.76826
   70    69 S   HC   _H17    79     1.08964   119.14952     0.67753
   71    65 S   CT   _C19    85     1.50041   117.94697    21.59381
   72    71 S   HC   _H21    86     1.09492   110.39787   -74.11578
   73    71 S   HC   _H22    87     1.09230   113.11114   164.87837
   74    71 S   HC   _H23    88     1.09583   110.45349    45.83758
   75    66 S   CT   _C8_    58     1.54354   110.90030  -104.27212
   76    75 S   HC   _H13    59     1.09600   109.28731   175.58523
   77    75 S   HC   _H14    60     1.09746   109.29225   -68.79167
   78    69 S   CT   _C18    80     1.49553   127.44321   179.20254
   79    78 S   HC   _H18    81     1.09143   113.80782    -1.73709
   80    78 S   HC   _H19    82     1.09484   109.36401  -122.75734
   81    75 S   C3T  _C9_    61     1.51222   111.63347    53.25396
   82    78 S   OH   _O36    83     1.42064   108.42667   119.17966
   83    82 S   HO   _H20    84     0.97230   107.04781   177.80171
   84    81 S   CT   _C23    65     1.50287   117.64873    75.20059
   85    84 S   HC   _H26    66     1.09205   111.04882   -60.56974
   86    84 S   HC   _H27    67     1.09443   111.96810   177.96972
   87    84 S   OH   _O39    68     1.42450   109.65054    58.81943
   88    87 S   HO   _H28    69     0.97213   106.96007   178.09238
  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   6   5   4   3
  10   4   3   2   1   1  12   8   3   9  13   7  13   5  12   4
  11   6   9  12   5   4   6  10   9   3  12   5   4   2   1   1
  10   7   5   4  10   5   4   2   1   1   7   3   2   4   3   2
   5   1   1   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    45  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    45    46    49  
   35    39    40    45  
   39    40    45  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    49    50    52    47    55  
   41    42    43    44    45    46    49    47  
   42    43    45  
   43    44    45    46    49    81    47    48    51  
   44    45    46    49    50    52    75    81    47    48    51    84    55  
   45    46    49    81    47    48    51  
   46    49    50    52    53    54    56    81    47    48    51    55    57  
   49    50    52    47    55  
   48    51    84    85    86    87    49    66    75    76    77    81  
   51    84    75    81  
   50    52    53    54    56    59    61    55    57    58    65  
   52    53    54    56    55    57  
   84    85    86    87    66    75    76    77    81  
   53    54    56    59    60    66    61    62    63    64    55    57  
   54    56    59    61    55  
   56    59    61    55  
   57    58    65    69    71    56  
   59    60    66    67    68    75    61    62    63    64  
   58    65    69    70    78    71    72    73    74  
   65    69    71  
   60    66    67    68    75    76    77    81    61    62    63    64  
   66    67    68    75    61  
   62    63    64    66  
   63    64  
   64  
    0  
   69    70    78    79    80    82    71    72    73    74  
   67    68    75    76    77    81    84  
   68    75    76    77    81  
   75    76    77    81  
   70    78    79    80    82    83    71    72    73    74  
   78    79    80    82    71  
   72    73    74    78  
   73    74  
   74  
    0  
   76    77    81    84    85    86    87  
   77    81    84  
   81    84  
   79    80    82    83  
   80    82    83  
   82    83  
   84    85    86    87    88  
   83  
    0  
   85    86    87    88  
   86    87    88  
   87    88  
   88  
    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   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.186500   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   52   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   70   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   82   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   83   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   84   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   88   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    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   317.000  1.510
   39    40   465.000  1.376
   39    45   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   268.000  1.529
   43    47   275.000  1.510
   45    46   340.000  1.090
   45    49   268.000  1.529
   49    50   340.000  1.090
   49    52   268.000  1.529
   49    55   320.000  1.410
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    56   317.000  1.510
   56    59   549.000  1.340
   56    61   317.000  1.510
   59    60   340.000  1.080
   59    66   317.000  1.510
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    75   268.000  1.529
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    81   275.000  1.510
   81    47   260.000  1.509
   81    51   335.000  1.432
   81    84   275.000  1.510
   47    48   340.000  1.088
   47    51   335.000  1.432
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   320.000  1.410
   87    88   553.000  0.945
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   55    57   214.000  1.327
   57    58   570.000  1.229
   57    65   320.000  1.462
   65    69   549.000  1.340
   65    71   317.000  1.510
   69    70   340.000  1.080
   69    78   317.000  1.510
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    82   320.000  1.410
   82    83   553.000  0.945
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   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  112.20000
   33    39    40    70.00000  124.00000
   33    39    45    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    45    43    70.00000  112.02700
   39    45    46    35.00000  109.50000
   39    45    49    70.00000  112.02700
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    50.00000  109.50000
   42    43    47    50.00000  109.50000
   43    45    46    37.50000  110.70000
   43    45    49    58.35000  112.70000
   43    47    81    60.00000  120.94000
   43    47    48    40.00000  115.04500
   43    47    51    80.00000  116.47100
   45    39    40    70.00000  124.00000
   45    43    44    37.50000  110.70000
   45    49    50    37.50000  110.70000
   45    49    52    58.35000  112.70000
   45    49    55    50.00000  109.50000
   49    45    46    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    37.50000  110.70000
   49    52    56    70.00000  112.02700
   49    55    57    83.00000  116.90000
   52    49    50    37.50000  110.70000
   52    56    59    70.00000  124.00000
   52    56    61    65.00000  117.92700
   54    52    53    33.00000  107.80000
   56    52    53    35.00000  109.50000
   56    52    54    35.00000  109.50000
   56    59    60    35.00000  120.00000
   56    59    66    70.00000  124.00000
   56    61    62    35.00000  109.50000
   56    61    63    35.00000  109.50000
   56    61    64    35.00000  109.50000
   59    66    67    35.00000  109.50000
   59    66    68    35.00000  109.50000
   59    66    75    70.00000  112.02700
   66    59    60    35.00000  117.00000
   66    75    76    37.50000  110.70000
   66    75    77    37.50000  110.70000
   66    75    81    70.00000  112.37300
   68    66    67    33.00000  107.80000
   75    66    67    37.50000  110.70000
   75    66    68    37.50000  110.70000
   75    81    47    60.00000  120.94000
   75    81    51    80.00000  116.47100
   75    81    84    58.35000  112.70000
   77    75    76    33.00000  107.80000
   81    75    76    45.00000  109.38400
   81    75    77    45.00000  109.38400
   81    47    48    37.50000  117.20000
   81    47    51    15.00000   60.43100
   81    51    47    15.00000   59.14900
   81    84    85    45.00000  109.38400
   81    84    86    45.00000  109.38400
   81    84    87    50.00000  109.50000
   47    43    44    45.00000  109.38400
   47    43    45    70.00000  112.37300
   51    81    47    15.00000   60.43100
   51    47    48    50.00000  114.27700
   84    81    47    60.00000  120.94000
   84    81    51    80.00000  116.47100
   84    87    88    55.00000  108.50000
   86    84    85    33.00000  107.80000
   87    84    85    35.00000  109.50000
   87    84    86    35.00000  109.50000
   61    56    59    70.00000  124.00000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   55    49    50    35.00000  109.50000
   55    49    52    50.00000  109.50000
   55    57    58    83.00000  123.40000
   55    57    65    90.00000  111.29400
   57    65    69    65.00000  118.96000
   57    65    71    65.00000  116.34900
   65    57    58    80.00000  123.72100
   65    69    70    35.00000  120.00000
   65    69    78    70.00000  124.00000
   65    71    72    35.00000  109.50000
   65    71    73    35.00000  109.50000
   65    71    74    35.00000  109.50000
   69    78    79    35.00000  109.50000
   69    78    80    35.00000  109.50000
   69    78    82    90.00000  110.39200
   78    69    70    35.00000  117.00000
   78    82    83    55.00000  108.50000
   80    78    79    33.00000  107.80000
   82    78    79    35.00000  109.50000
   82    78    80    35.00000  109.50000
   71    65    69    70.00000  124.00000
   73    71    72    33.00000  107.80000
   74    71    72    33.00000  107.80000
   74    71    73    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  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    45   0.30250  1.0 1.0
   29    33    39    45  -0.14950 -1.0 2.0
   29    33    39    45   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    45    43   0.46850  1.0 1.0
   33    39    45    43   0.08550 -1.0 2.0
   33    39    45    43   0.09800  1.0 3.0
   33    39    45    46   0.34800  1.0 3.0
   33    39    45    49   0.46850  1.0 1.0
   33    39    45    49   0.08550 -1.0 2.0
   33    39    45    49   0.09800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    45   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    45   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   39    45    49    50   0.15000  1.0 3.0
   39    45    49    52   0.34400  1.0 1.0
   39    45    49    52   0.09450 -1.0 2.0
   39    45    49    52   0.11100  1.0 3.0
   39    45    49    55   0.61850  1.0 1.0
   39    45    49    55  -0.22750 -1.0 2.0
   39    45    49    55   0.15300  1.0 3.0
   40    39   -45    43   0.09850  1.0 1.0
   40    39   -45    43   0.15250 -1.0 2.0
   40    39   -45    43  -0.50650  1.0 3.0
   40    39    45    46   0.00000  1.0 1.0
   40    39    45    49   0.09850  1.0 1.0
   40    39    45    49   0.15250 -1.0 2.0
   40    39    45    49  -0.50650  1.0 3.0
   40    42    43    44   0.08050  1.0 3.0
   40    42   -43    45  -0.46850  1.0 1.0
   40    42   -43    45   0.09300 -1.0 2.0
   40    42   -43    45  -0.12850  1.0 3.0
   40    42    43    47  -0.46850  1.0 1.0
   40    42    43    47   0.09300 -1.0 2.0
   40    42    43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43   -45    39   0.61850  1.0 1.0
   42    43   -45    39  -0.22750 -1.0 2.0
   42    43   -45    39   0.15300  1.0 3.0
   42    43    45    46   0.23400  1.0 3.0
   42    43    45    49   0.62750  1.0 1.0
   42    43    45    49  -0.30950 -1.0 2.0
   42    43    45    49   0.27300  1.0 3.0
   42    43    47    81  -0.26800  1.0 1.0
   42    43    47    81   0.69150 -1.0 2.0
   42    43    47    81  -0.48750  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   42    43    47    51   1.11900  1.0 1.0
   42    43    47    51  -1.16350 -1.0 2.0
   42    43    47    51  -0.34150  1.0 3.0
   43    45    49    50   0.15000  1.0 3.0
   43    45    49    52   0.56750  1.0 1.0
   43    45    49    52  -0.07550 -1.0 2.0
   43    45    49    52   0.20000  1.0 3.0
   43    45    49    55   0.62750  1.0 1.0
   43    45    49    55  -0.30950 -1.0 2.0
   43    45    49    55   0.27300  1.0 3.0
   43    47   -51    81   0.06250  1.0 1.0
   43    47   -51    81  -0.01100 -1.0 2.0
   43    47   -51    81   0.28050  1.0 3.0
   44    43    45    39   0.15000  1.0 3.0
   44    43    45    46   0.15000  1.0 3.0
   44    43    45    49   0.15000  1.0 3.0
   44    43    47    81   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   44    43    47    51   0.23400  1.0 3.0
   45    39    40    41   7.00000 -1.0 2.0
   45    39   -40    42   7.00000 -1.0 2.0
   45    43    47    81   0.07850  1.0 1.0
   45    43    47    81  -0.03950 -1.0 2.0
   45    43    47    81   0.67350  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    43    47    51   0.02550  1.0 1.0
   45    43    47    51  -0.02600 -1.0 2.0
   45    43    47    51   1.20400  1.0 3.0
   45    49    52    53   0.15000  1.0 3.0
   45    49    52    54   0.15000  1.0 3.0
   45    49    52    56   0.34400  1.0 1.0
   45    49    52    56   0.09450 -1.0 2.0
   45    49    52    56   0.11100  1.0 3.0
   45    49    55    57  -0.25900  1.0 1.0
   45    49    55    57  -0.47000 -1.0 2.0
   45    49    55    57   0.11750  1.0 3.0
   46    45    49    50   0.15000  1.0 3.0
   46    45    49    52   0.15000  1.0 3.0
   46    45    49    55   0.23400  1.0 3.0
   49    52    56    59   0.09850  1.0 1.0
   49    52    56    59   0.15250 -1.0 2.0
   49    52    56    59  -0.50650  1.0 3.0
   49    52    56    61   0.46850  1.0 1.0
   49    52    56    61   0.08550 -1.0 2.0
   49    52    56    61   0.09800  1.0 3.0
   49    55    57    58   3.00000 -1.0 2.0
   49    55    57    65   2.00000 -1.0 2.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   50    49    55    57   0.08050  1.0 3.0
   52    49    55    57  -0.25900  1.0 1.0
   52    49    55    57  -0.47000 -1.0 2.0
   52    49    55    57   0.11750  1.0 3.0
   52    56    59    60   7.00000 -1.0 2.0
   52    56    59    66   7.00000 -1.0 2.0
   52    56    61    62   0.34800  1.0 3.0
   52    56    61    63   0.34800  1.0 3.0
   52    56    61    64   0.34800  1.0 3.0
   53    52    56    59   0.00000  1.0 1.0
   53    52    56    61   0.34800  1.0 3.0
   54    52    56    59   0.00000  1.0 1.0
   54    52    56    61   0.34800  1.0 3.0
   56    59    66    67   0.00000  1.0 1.0
   56    59    66    68   0.00000  1.0 1.0
   56    59    66    75   0.09850  1.0 1.0
   56    59    66    75   0.15250 -1.0 2.0
   56    59    66    75  -0.50650  1.0 3.0
   59    56    61    62   0.00000  1.0 1.0
   59    56    61    63   0.00000  1.0 1.0
   59    56    61    64   0.00000  1.0 1.0
   59    66    75    76   0.15000  1.0 3.0
   59    66    75    77   0.15000  1.0 3.0
   59    66    75    81   0.34400  1.0 1.0
   59    66    75    81   0.09450 -1.0 2.0
   59    66    75    81   0.11100  1.0 3.0
   60    59    66    67   0.33100  1.0 3.0
   60    59    66    68   0.33100  1.0 3.0
   60    59    66    75   0.00000  1.0 1.0
   66    75    81    47   0.07850  1.0 1.0
   66    75    81    47  -0.03950 -1.0 2.0
   66    75    81    47   0.67350  1.0 3.0
   66    75    81    51   0.02550  1.0 1.0
   66    75    81    51  -0.02600 -1.0 2.0
   66    75    81    51   1.20400  1.0 3.0
   66    75    81    84   0.56750  1.0 1.0
   66    75    81    84  -0.07550 -1.0 2.0
   66    75    81    84   0.20000  1.0 3.0
   67    66    75    76   0.15000  1.0 3.0
   67    66    75    77   0.15000  1.0 3.0
   67    66    75    81   0.15000  1.0 3.0
   68    66    75    76   0.15000  1.0 3.0
   68    66    75    77   0.15000  1.0 3.0
   68    66    75    81   0.15000  1.0 3.0
   75    81    47    43   0.56750  1.0 1.0
   75    81    47    43  -0.07550 -1.0 2.0
   75    81    47    43   0.20000  1.0 3.0
   75    81    47    48   0.15000  1.0 3.0
   75    81   -47    51   0.02550  1.0 1.0
   75    81   -47    51  -0.02600 -1.0 2.0
   75    81   -47    51   1.20400  1.0 3.0
   75    81   -51    47   0.06250  1.0 1.0
   75    81   -51    47  -0.01100 -1.0 2.0
   75    81   -51    47   0.28050  1.0 3.0
   75    81    84    85   0.15000  1.0 3.0
   75    81    84    86   0.15000  1.0 3.0
   75    81    84    87   0.86500  1.0 1.0
   75    81    84    87  -0.17500 -1.0 2.0
   75    81    84    87   0.20800  1.0 3.0
   76    75    81    47   0.15000  1.0 3.0
   76    75    81    51   0.23400  1.0 3.0
   76    75    81    84   0.15000  1.0 3.0
   77    75    81    47   0.15000  1.0 3.0
   77    75    81    51   0.23400  1.0 3.0
   77    75    81    84   0.15000  1.0 3.0
   81    84    87    88  -0.11600  1.0 1.0
   81    84    87    88  -0.09450 -1.0 2.0
   81    84    87    88   0.21250  1.0 3.0
   47    43    45    39   0.34400  1.0 1.0
   47    43    45    39   0.09450 -1.0 2.0
   47    43    45    39   0.11100  1.0 3.0
   47    43    45    46   0.15000  1.0 3.0
   47    43    45    49   0.47050  1.0 1.0
   47    43    45    49   0.03900 -1.0 2.0
   47    43    45    49   0.20100  1.0 3.0
   47    81    84    85   0.15000  1.0 3.0
   47    81    84    86   0.15000  1.0 3.0
   47    81    84    87   0.86500  1.0 1.0
   47    81    84    87  -0.17500 -1.0 2.0
   47    81    84    87   0.20800  1.0 3.0
   48    47   -51    81   0.36800  1.0 3.0
   51    81   -47    43   0.02550  1.0 1.0
   51    81   -47    43  -0.02600 -1.0 2.0
   51    81   -47    43   1.20400  1.0 3.0
   51    81   -47    48   0.23400  1.0 3.0
   51    81    84    85   0.23400  1.0 3.0
   51    81    84    86   0.23400  1.0 3.0
   51    81    84    87   3.69350  1.0 1.0
   51    81    84    87  -1.82950 -1.0 2.0
   84    81    47    43   0.56750  1.0 1.0
   84    81    47    43  -0.07550 -1.0 2.0
   84    81    47    43   0.20000  1.0 3.0
   84    81    47    48   0.15000  1.0 3.0
   84    81   -47    51   0.02550  1.0 1.0
   84    81   -47    51  -0.02600 -1.0 2.0
   84    81   -47    51   1.20400  1.0 3.0
   84    81   -51    47   0.06250  1.0 1.0
   84    81   -51    47  -0.01100 -1.0 2.0
   84    81   -51    47   0.28050  1.0 3.0
   85    84    87    88   0.19450  1.0 3.0
   86    84    87    88   0.19450  1.0 3.0
   61    56    59    60   7.00000 -1.0 2.0
   61    56    59    66   7.00000 -1.0 2.0
   55    49    52    53   0.23400  1.0 3.0
   55    49    52    54   0.23400  1.0 3.0
   55    49    52    56   0.61850  1.0 1.0
   55    49    52    56  -0.22750 -1.0 2.0
   55    49    52    56   0.15300  1.0 3.0
   55    57    65    69  -0.56150  1.0 1.0
   55    57    65    69   2.19150 -1.0 2.0
   55    57    65    71  -0.15000  1.0 1.0
   55    57    65    71   0.89550 -1.0 2.0
   55    57    65    71  -0.06900  1.0 3.0
   57    65    69    70   7.00000 -1.0 2.0
   57    65    69    78   7.00000 -1.0 2.0
   57    65    71    72   0.15000  1.0 3.0
   57    65    71    73   0.15000  1.0 3.0
   57    65    71    74   0.15000  1.0 3.0
   58    57    65    69   1.00000 -1.0 2.0
   58    57    65    71  -0.64400  1.0 1.0
   58    57    65    71   0.26850 -1.0 2.0
   65    69    78    79   0.00000  1.0 1.0
   65    69    78    80   0.00000  1.0 1.0
   65    69    78    82   0.67800  1.0 1.0
   65    69    78    82   0.47050 -1.0 2.0
   65    69    78    82  -0.62500  1.0 3.0
   69    65    71    72   0.00000  1.0 1.0
   69    65    71    73   0.00000  1.0 1.0
   69    65    71    74   0.00000  1.0 1.0
   69    78    82    83  -0.07800  1.0 1.0
   69    78    82    83  -0.21500 -1.0 2.0
   69    78    82    83  -0.03150  1.0 3.0
   70    69    78    79   0.33100  1.0 3.0
   70    69    78    80   0.33100  1.0 3.0
   70    69    78    82   0.00000  1.0 1.0
   79    78    82    83   0.19450  1.0 3.0
   80    78    82    83   0.19450  1.0 3.0
   71    65    69    70   7.00000 -1.0 2.0
   71    65    69    78   7.00000 -1.0 2.0
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
   33    45    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   52    61    56    59   1.10000 -1.0 2.0
   66    60    59    56   1.10000 -1.0 2.0
   55    65    57    58  10.50000 -1.0 2.0
   57    71    65    69  15.00000 -1.0 2.0
   78    70    69    65  15.00000 -1.0 2.0
END
