* LIGAND DATABASE FILE (OPLS2005)
*
001      94    96    172    258     499
    1     0 S   NP   _N1_     1    28.80959    93.40866   -23.55318
    2     1 S   H    _HN1     2     1.02829    24.68304   176.09791
    3     1 S   H    _H1_     3     1.02781   103.85926   -81.12987
    4     1 S   H    _H2_     4     1.02959    85.92137    26.75472
    5     1 S   CT   _CA1     5     1.50112   131.95376   140.69022
    6     5 S   HC   _HA1     6     1.09572   105.24791    74.26943
    7     5 S   CO3  _C1_     7     1.53792   112.39345   -45.98774
    8     7 S   O2Z  _O11     8     1.26369   115.02050   -43.60740
    9     7 S   O2Z  _O12     9     1.26227   114.96800   135.67381
   10     5 S   CT   _CB1    10     1.53081   107.38867  -167.77823
   11    10 S   HC   HB11    11     1.09827   109.38231   -50.41562
   12    10 S   HC   HB12    12     1.09812   110.39857    66.11429
   13    10 S   CT   _CG1    13     1.52990   112.66750  -171.46070
   14    13 S   HC   HG11    14     1.09592   110.49272   -63.24085
   15    13 S   HC   HG12    15     1.09651   109.97518    56.02769
   16    13 S   C    _CD1    16     1.51773   112.25415   176.43965
   17    16 S   O    _OE1    17     1.22722   123.25334    -0.69492
   18    16 S   N    _N2_    18     1.38653   111.63625   179.28673
   19    18 S   H    _HN2    19     1.01588   119.04311     2.08244
   20    18 S   CT1  _CA2    20     1.46195   123.31162  -179.53438
   21    20 S   HC   _HA2    21     1.09617   109.21608    -5.21568
   22    20 S   C    _C2_    22     1.53406   108.74231  -120.41723
   23    22 S   O    _O2_    23     1.23042   122.30207  -149.20116
   24    20 S   CTL  _CB2    32     1.53405   111.53194   117.11838
   25    24 S   HC   HB21    33     1.09658   109.61899    60.80799
   26    24 S   HC   HB22    34     1.09568   111.26877   178.26991
   27    22 S   N    _N3_    24     1.38350   113.59495    38.34474
   28    27 S   H    _HN3    25     1.01629   119.50087    -3.63820
   29    24 S   S    _SG2    35     1.82772   113.78880   -58.54026
   30    27 S   CT   _CA3    26     1.45287   123.14048   176.91606
   31    30 S   HC   HA31    27     1.09553   107.52598   -63.78223
   32    30 S   HC   HA32    28     1.09559   107.94588    52.62333
   33    29 S   S    _S1_    36     2.05775   102.95486   -68.00082
   34    30 S   CO3  _C3_    29     1.52938   114.13838   174.60566
   35    34 S   O2Z  _O31    30     1.26367   116.06015    -0.86094
   36    34 S   O2Z  _O32    31     1.26430   114.41109   179.20107
   37    33 S   CT   _C21    37     1.82522   102.35156   -87.57447
   38    37 S   HC   _H22    38     1.09540   107.17732   164.97729
   39    37 S   HC   _H23    39     1.09373   109.06914    49.34707
   40    37 S   CT   _C20    40     1.53403   111.12821   -75.54346
   41    40 S   HC   _H20    41     1.09905   107.30450   -59.07010
   42    40 S   HC   _H21    42     1.09785   111.00570    56.39770
   43    40 S   CT   _C19    43     1.54916   113.30693  -178.53995
   44    43 S   SM   _S2_    44     1.84136   108.87253   -77.34515
   45    43 S   HC   _H7_    45     1.09731   108.23152    45.19204
   46    43 S   CT   _C18    46     1.54799   109.21141   162.29098
   47    46 S   HC   _H18    47     1.09804   110.66071    63.51520
   48    46 S   HC   _H19    48     1.09855   107.81144   -52.16212
   49    46 S   CT   _C17    49     1.53768   114.42433  -171.87588
   50    49 S   HC   _H16    50     1.09710   109.50390    40.10928
   51    49 S   HC   _H17    51     1.09596   110.07721   -76.93159
   52    49 S   CT   _C16    52     1.53443   113.51722   160.42614
   53    52 S   HC   _H14    53     1.09710   108.65948   -65.70472
   54    52 S   HC   _H15    54     1.09716   108.27616   179.08400
   55    52 S   CT   _C15    55     1.52397   115.21820    56.10870
   56    55 S   HC   _H12    56     1.09664   109.92643  -175.64783
   57    55 S   HC   _H13    57     1.09555   111.34732   -58.84283
   58    55 S   CO4  _C14    58     1.50683   112.37403    65.38362
   59    58 S   O    _O38    59     1.22293   124.24680    67.27215
   60    58 S   OS   _O37    60     1.35401   110.19867  -113.12225
   61    60 S   P2   _P1_    61     1.62896   124.52068  -175.31094
   62    61 S   O2Z  _O36    62     1.51358   108.89051    68.70007
   63    61 S   O2Z  _O35    63     1.51236   109.06811   -65.27031
   64    61 S   OS   _O34    64     1.63548    98.77493  -177.87440
   65    64 S   CT   _C13    65     1.42558   118.67328   -66.50371
   66    65 S   HC   _H10    66     1.09436   108.23819   -72.88975
   67    65 S   HC   _H11    67     1.09459   108.83865    45.97597
   68    65 S   CT   _C12    68     1.52154   108.71703   166.84873
   69    68 S   HC   _H6_    69     1.09745   110.19312    46.70465
   70    68 S   CT   _C11    70     1.52423   114.76225   172.07306
   71    70 S   HC   _H5_    71     1.09451   111.26902   -81.58366
   72    70 S   CT   _C10    72     1.51522   102.09040   156.18812
   73    72 S   HC   _H4_    73     1.09480   113.73991  -155.49574
   74    70 S   OH   _O39    93     1.42305   110.84233    39.49300
   75    74 S   HO   _H24    94     0.97265   107.62845   178.42281
   76    72 S   CO   _C9_    74     1.53052   103.32432   -32.47634
   77    76 S   HC   _H3_    75     1.09630   112.37995   136.95813
   78    72 S   OH   _O40    91     1.42650   109.75801    83.33414
   79    78 S   HO   _H25    92     0.97266   107.50599    67.67436
   80    76 S   N*   _N6_    76     1.45453   113.45832  -101.75971
   81    68 S   OS   _O33    90     1.44138   109.43349   -69.57999
   82    80 S   CRAB _C8_    77     1.36895   127.84698   105.29638
   83    82 S   HA   _H9_    78     1.08192   122.85488    -1.61786
   84    82 S   NNA  _N7_    79     1.31703   112.08070   177.87477
   85    84 S   C56B _C6_    80     1.37520   105.04728     0.25023
   86    80 S   C56A _C7_    81     1.37027   125.02083   -76.12332
   87    86 S   NB   _N5_    82     1.34213   127.74333     2.10375
   88    87 S   CQ   _C4_    83     1.34707   110.67042  -179.15050
   89    88 S   HA   _H8_    84     1.08445   115.74292   179.86583
   90    88 S   NB   _N4_    85     1.35364   128.63047    -0.11191
   91    85 S   CA   _C5_    86     1.40357   131.82656  -179.58363
   92    91 S   NND  _N8_    87     1.38130   122.20228     0.43386
   93    92 S   H    _H26    88     1.01078   120.34526     0.56475
   94    92 S   H    _H27    89     1.01004   119.33232   179.61743
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   5   5   4   3
   7   2   1   1   9   5   4   9   5   4   9   5   4   9   5   4
   9   5   4   8   5   4   6   4   3   6   2   5   7   3   2   7
  10   5   4  12   6  11   7  11   7   4   1  11   5   3   1   9
   2   6   3   6   8   6   4   4   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    42    43  
   35    36  
   36  
    0  
   38    39    40    41    42    43    44    45    46  
   39    40    41    42    43  
   40    41    42    43  
   41    42    43    44    45    46    47    48    49  
   42    43    44    45    46  
   43    44    45    46  
   44    45    46    47    48    49    50    51    52  
   45    46    47    48    49  
   46    47    48    49  
   47    48    49    50    51    52    53    54    55  
   48    49    50    51    52  
   49    50    51    52  
   50    51    52    53    54    55    56    57    58  
   51    52    53    54    55  
   52    53    54    55  
   53    54    55    56    57    58    59    60  
   54    55    56    57    58  
   55    56    57    58  
   56    57    58    59    60    61  
   57    58    59    60  
   58    59    60  
   59    60    61    62    63    64  
   60    61  
   61    62    63    64    65  
   62    63    64    65    66    67    68  
   63    64    65  
   64    65  
   65    66    67    68    69    70    81  
   66    67    68    69    70    71    72    76    81    74  
   67    68    69    70    81  
   68    69    70    81  
   69    70    71    72    73    76    77    80    81    78    74    75  
   70    71    72    76    81    74  
   71    72    73    76    77    80    81    78    79    74    75  
   72    73    76    81    78    74    75  
   73    76    77    80    82    86    81    78    79    74    75  
   76    77    80    81    78    79    74  
   75    76    78    81  
    0  
   77    80    82    83    84    85    86    87    81    78    79  
   80    82    86    81    78  
   79    80    81  
    0  
   82    83    84    85    86    87    88    91    81  
   82    86  
   83    84    85    86    87    91  
   84    85    86  
   85    86    87    90    91    92  
   86    87    88    90    91    92    93    94  
   87    88    89    90    91    92  
   88    89    90    91  
   89    90    91    92  
   90    91  
   91    92    93    94  
   92    93    94  
   93    94  
   94  
    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   0.097500   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  -0.217500   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   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.097500   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.200000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.6000   0.3550  -0.900000   2.0300   1.8000   0.025682759  -1.666211680
   45   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   59   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   60   2.8500   0.1400  -0.490000   1.5900   1.4000   0.020110767  -0.896042159
   61   3.7400   0.2000   1.760000   2.1070   1.8700   0.005000000   0.000000000
   62   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   63   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   64   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   65   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   75   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   76   3.5000   0.0660   0.450000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0500   0.100000   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   3.2500   0.1700  -0.500000   1.8000   1.6000   0.001000000  -0.511443539
   81   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   82   3.5000   0.0800   0.200000   2.0020   1.7750   0.001000000  -0.843144165
   83   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   84   3.2500   0.1700  -0.490000   1.8000   1.6000   0.001000000  -0.511443539
   85   3.5000   0.0800   0.150000   2.5000   1.7750   0.001000000  -0.843144165
   86   3.5000   0.0800   0.380000   2.5000   1.7750   0.001000000  -0.843144165
   87   3.2500   0.1700  -0.550000   1.8000   1.6000   0.001000000  -0.511443539
   88   3.5000   0.0800   0.220000   2.0020   1.7750   0.001000000  -0.843144165
   89   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   90   3.2500   0.1700  -0.530000   1.8000   1.6000   0.001000000  -0.511443539
   91   3.5000   0.0800   0.440000   2.0020   1.7750   0.001000000  -0.843144165
   92   3.2500   0.1700  -0.810000   1.8650   1.6500   0.051222218  -2.220205820
   93   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
   94   0.5000   0.0300   0.370000   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   166.000  2.038
   33    37   222.000  1.810
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    40   268.000  1.529
   40    41   340.000  1.090
   40    42   340.000  1.090
   40    43   268.000  1.529
   43    44   222.000  1.810
   43    45   340.000  1.090
   43    46   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   317.000  1.522
   58    59   570.000  1.229
   58    60   214.000  1.327
   60    61   230.000  1.697
   61    62   525.000  1.480
   61    63   525.000  1.480
   61    64   230.000  1.697
   64    65   320.000  1.410
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   268.000  1.529
   68    69   340.000  1.090
   68    70   268.000  1.529
   68    81   320.000  1.410
   70    71   340.000  1.090
   70    72   268.000  1.529
   70    74   320.000  1.410
   72    73   340.000  1.090
   72    76   250.000  1.527
   72    78   320.000  1.410
   76    77   340.000  1.090
   76    80   275.000  1.479
   76    81   320.000  1.380
   80    82   440.000  1.371
   80    86   436.000  1.374
   82    83   367.000  1.080
   82    84   529.000  1.304
   84    85   414.000  1.391
   85    86   447.000  1.419
   85    91   469.000  1.404
   86    87   461.000  1.354
   87    88   502.000  1.324
   88    89   367.000  1.080
   88    90   502.000  1.324
   90    91   483.000  1.339
   91    92   481.000  1.340
   92    93   434.000  1.010
   92    94   434.000  1.010
   78    79   553.000  0.945
   74    75   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    50.00000  114.70000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    68.00000  103.70000
   33    37    38    35.00000  109.50000
   33    37    39    35.00000  109.50000
   33    37    40    75.00000  111.63000
   37    40    41    37.50000  110.70000
   37    40    42    37.50000  110.70000
   37    40    43    58.35000  112.70000
   39    37    38    33.00000  107.80000
   40    37    38    37.50000  110.70000
   40    37    39    37.50000  110.70000
   40    43    44    75.00000  111.63000
   40    43    45    37.50000  110.70000
   40    43    46    58.35000  112.70000
   42    40    41    33.00000  107.80000
   43    40    41    37.50000  110.70000
   43    40    42    37.50000  110.70000
   43    46    47    37.50000  110.70000
   43    46    48    37.50000  110.70000
   43    46    49    58.35000  112.70000
   45    43    44    35.00000  109.50000
   46    43    44    75.00000  111.63000
   46    43    45    37.50000  110.70000
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    37.50000  110.70000
   49    52    55    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    55    56    37.50000  110.70000
   52    55    57    37.50000  110.70000
   52    55    58    63.00000  111.10000
   54    52    53    33.00000  107.80000
   55    52    53    37.50000  110.70000
   55    52    54    37.50000  110.70000
   55    58    59    80.00000  120.40000
   55    58    60    81.00000  111.40000
   57    55    56    33.00000  107.80000
   58    55    56    35.00000  109.50000
   58    55    57    35.00000  109.50000
   58    60    61    80.00000  120.00000
   60    58    59    83.00000  123.40000
   60    61    62   100.00000  108.23000
   60    61    63   100.00000  108.23000
   60    61    64    45.00000  102.60000
   61    64    65   100.00000  120.50000
   63    61    62   140.00000  119.90000
   64    61    62   100.00000  108.23000
   64    61    63   100.00000  108.23000
   64    65    66    35.00000  109.50000
   64    65    67    35.00000  109.50000
   64    65    68    50.00000  109.50000
   65    68    69    37.50000  110.70000
   65    68    70    58.35000  112.70000
   65    68    81    50.00000  109.50000
   67    65    66    33.00000  107.80000
   68    65    66    37.50000  110.70000
   68    65    67    37.50000  110.70000
   68    70    71    37.50000  110.70000
   68    70    72    58.35000  112.70000
   68    70    74    50.00000  109.50000
   68    81    76    60.00000  109.50000
   70    68    69    37.50000  110.70000
   70    72    73    37.50000  110.70000
   70    72    76    75.00000  109.43000
   70    72    78    50.00000  109.50000
   70    74    75    55.00000  108.50000
   72    70    71    37.50000  110.70000
   72    76    77    45.00000  112.01100
   72    76    80    75.00000  107.44000
   72    76    81    90.00000  108.56700
   72    78    79    55.00000  108.50000
   76    72    73    45.00000  108.72000
   76    80    82    70.00000  128.80000
   76    80    86    70.00000  125.80000
   80    76    77    55.00000  103.44000
   80    82    83    35.00000  123.05000
   80    82    84    70.00000  113.90000
   80    86    85    70.00000  106.20000
   80    86    87    70.00000  126.20000
   82    84    85    70.00000  103.80000
   84    82    83    35.00000  123.05000
   84    85    86    70.00000  110.40000
   84    85    91    70.00000  132.40000
   85    86    87    70.00000  127.70000
   85    91    90    70.00000  117.30000
   85    91    92    70.00000  123.50000
   86    80    82    70.00000  105.40000
   86    87    88    70.00000  111.00000
   87    88    89    35.00000  115.45000
   87    88    90    70.00000  129.10000
   88    90    91    70.00000  118.60000
   90    88    89    35.00000  115.45000
   90    91    92    70.00000  119.30000
   91    85    86    85.00000  116.20000
   91    92    93    35.00000  120.00000
   91    92    94    35.00000  120.00000
   94    92    93    35.00000  120.00000
   81    68    69    35.00000  109.50000
   81    68    70    50.00000  109.50000
   81    76    77    35.00000  109.50000
   81    76    80   105.00000  106.22000
   78    72    73    35.00000  109.50000
   78    72    76    90.00000  111.58700
   74    70    71    35.00000  109.50000
   74    70    72    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   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  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   0.22600  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -3.49700 -1.0 2.0
   24    29    33    37   0.74750  1.0 3.0
   25    24    29    33   0.27900  1.0 3.0
   26    24    29    33   0.27900  1.0 3.0
   29    33    37    38   0.24000  1.0 3.0
   29    33    37    39   0.24000  1.0 3.0
   29    33    37    40   0.09450  1.0 1.0
   29    33    37    40  -0.17100 -1.0 2.0
   29    33    37    40   0.39100  1.0 3.0
   33    37    40    41   0.15000  1.0 3.0
   33    37    40    42   0.15000  1.0 3.0
   33    37    40    43   0.44750  1.0 1.0
   33    37    40    43  -0.17800 -1.0 2.0
   33    37    40    43   0.20200  1.0 3.0
   37    40    43    44   0.44750  1.0 1.0
   37    40    43    44  -0.17800 -1.0 2.0
   37    40    43    44   0.20200  1.0 3.0
   37    40    43    45   0.15000  1.0 3.0
   37    40    43    46   0.56750  1.0 1.0
   37    40    43    46  -0.07550 -1.0 2.0
   37    40    43    46   0.20000  1.0 3.0
   38    37    40    41   0.15000  1.0 3.0
   38    37    40    42   0.15000  1.0 3.0
   38    37    40    43   0.15000  1.0 3.0
   39    37    40    41   0.15000  1.0 3.0
   39    37    40    42   0.15000  1.0 3.0
   39    37    40    43   0.15000  1.0 3.0
   40    43    46    47   0.15000  1.0 3.0
   40    43    46    48   0.15000  1.0 3.0
   40    43    46    49   0.56750  1.0 1.0
   40    43    46    49  -0.07550 -1.0 2.0
   40    43    46    49   0.20000  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    45   0.15000  1.0 3.0
   41    40    43    46   0.15000  1.0 3.0
   42    40    43    44   0.15000  1.0 3.0
   42    40    43    45   0.15000  1.0 3.0
   42    40    43    46   0.15000  1.0 3.0
   43    46    49    50   0.15000  1.0 3.0
   43    46    49    51   0.15000  1.0 3.0
   43    46    49    52   0.56750  1.0 1.0
   43    46    49    52  -0.07550 -1.0 2.0
   43    46    49    52   0.20000  1.0 3.0
   44    43    46    47   0.15000  1.0 3.0
   44    43    46    48   0.15000  1.0 3.0
   44    43    46    49   0.44750  1.0 1.0
   44    43    46    49  -0.17800 -1.0 2.0
   44    43    46    49   0.20200  1.0 3.0
   45    43    46    47   0.15000  1.0 3.0
   45    43    46    48   0.15000  1.0 3.0
   45    43    46    49   0.15000  1.0 3.0
   46    49    52    53   0.15000  1.0 3.0
   46    49    52    54   0.15000  1.0 3.0
   46    49    52    55   0.56750  1.0 1.0
   46    49    52    55  -0.07550 -1.0 2.0
   46    49    52    55   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52    55    56   0.15000  1.0 3.0
   49    52    55    57   0.15000  1.0 3.0
   49    52    55    58  -0.95700  1.0 1.0
   49    52    55    58  -0.18200 -1.0 2.0
   49    52    55    58   0.29450  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    55   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    55   0.15000  1.0 3.0
   52    55    58    59   0.30150 -1.0 2.0
   52    55    58    60   0.36750  1.0 3.0
   53    52    55    56   0.15000  1.0 3.0
   53    52    55    57   0.15000  1.0 3.0
   53    52    55    58  -0.11250  1.0 3.0
   54    52    55    56   0.15000  1.0 3.0
   54    52    55    57   0.15000  1.0 3.0
   54    52    55    58  -0.11250  1.0 3.0
   55    58    60    61   2.00000 -1.0 2.0
   56    55    58    59   0.00000  1.0 1.0
   56    55    58    60   0.00000  1.0 1.0
   57    55    58    59   0.00000  1.0 1.0
   57    55    58    60   0.00000  1.0 1.0
   58    60    61    62   0.00000  1.0 1.0
   58    60    61    63   0.00000  1.0 1.0
   58    60    61    64   0.15000  1.0 3.0
   59    58    60    61   3.00000 -1.0 2.0
   60    61    64    65   0.05050  1.0 1.0
   60    61    64    65  -1.30700 -1.0 2.0
   60    61    64    65   0.91550  1.0 3.0
   61    64    65    66   0.03000  1.0 3.0
   61    64    65    67   0.03000  1.0 3.0
   61    64    65    68  -2.65550  1.0 1.0
   61    64    65    68  -0.22350 -1.0 2.0
   61    64    65    68   0.24150  1.0 3.0
   62    61    64    65   0.00000  1.0 1.0
   63    61    64    65   0.00000  1.0 1.0
   64    65    68    69   0.23400  1.0 3.0
   64    65    68    70   0.62750  1.0 1.0
   64    65    68    70  -0.30950 -1.0 2.0
   64    65    68    70   0.27300  1.0 3.0
   64    65    68    81   1.11900  1.0 1.0
   64    65    68    81  -1.16350 -1.0 2.0
   64    65    68    81  -0.34150  1.0 3.0
   65    68    70    71   0.15000  1.0 3.0
   65    68    70    72   0.56750  1.0 1.0
   65    68    70    72  -0.07550 -1.0 2.0
   65    68    70    72   0.20000  1.0 3.0
   65    68    70    74   0.86500  1.0 1.0
   65    68    70    74  -0.17500 -1.0 2.0
   65    68    70    74   0.20800  1.0 3.0
   65    68    81    76   0.06250  1.0 1.0
   65    68    81    76  -0.01100 -1.0 2.0
   65    68    81    76   0.28050  1.0 3.0
   66    65    68    69   0.15000  1.0 3.0
   66    65    68    70   0.15000  1.0 3.0
   66    65    68    81   0.23400  1.0 3.0
   67    65    68    69   0.15000  1.0 3.0
   67    65    68    70   0.15000  1.0 3.0
   67    65    68    81   0.23400  1.0 3.0
   68    70    72    73   0.15000  1.0 3.0
   68    70   -72    76   3.97050  1.0 1.0
   68    70    72    78   0.86500  1.0 1.0
   68    70    72    78  -0.17500 -1.0 2.0
   68    70    72    78   0.20800  1.0 3.0
   68    70    74    75  -0.11600  1.0 1.0
   68    70    74    75  -0.09450 -1.0 2.0
   68    70    74    75   0.21250  1.0 3.0
   69    68    70    71   0.15000  1.0 3.0
   69    68    70    72   0.15000  1.0 3.0
   69    68    70    74   0.23400  1.0 3.0
   69    68    81    76   0.37050  1.0 3.0
   70    68   -81    76   0.06250  1.0 1.0
   70    68   -81    76  -0.01100 -1.0 2.0
   70    68   -81    76   0.28050  1.0 3.0
   70    72    76    77   0.15000  1.0 3.0
   70    72    76    80  -0.64600  1.0 1.0
   70    72    76    80   0.58400 -1.0 2.0
   70    72   -76    81   0.62750  1.0 1.0
   70    72   -76    81  -0.30950 -1.0 2.0
   70    72   -76    81   0.27300  1.0 3.0
   70    72    78    79  -0.11600  1.0 1.0
   70    72    78    79  -0.09450 -1.0 2.0
   70    72    78    79   0.21250  1.0 3.0
   71    70    72    73   0.15000  1.0 3.0
   71    70    72    76   0.15000  1.0 3.0
   71    70    72    78   0.23400  1.0 3.0
   71    70    74    75   0.19450  1.0 3.0
   72    70    74    75  -0.11600  1.0 1.0
   72    70    74    75  -0.09450 -1.0 2.0
   72    70    74    75   0.21250  1.0 3.0
   72    76    80    82   1.10250  1.0 1.0
   72    76    80    82   0.01650 -1.0 2.0
   72    76    80    82   0.39100  1.0 3.0
   72    76    80    86   1.10250  1.0 1.0
   72    76    80    86   0.01650 -1.0 2.0
   72    76    80    86   0.39100  1.0 3.0
   72    76   -81    68   0.06250  1.0 1.0
   72    76   -81    68  -0.01100 -1.0 2.0
   72    76   -81    68   0.28050  1.0 3.0
   73    72    76    77   0.15000  1.0 3.0
   73    72    76    80   0.15000  1.0 3.0
   73    72    76    81   0.23400  1.0 3.0
   73    72    78    79   0.19450  1.0 3.0
   76    72    78    79  -0.11600  1.0 1.0
   76    72    78    79  -0.09450 -1.0 2.0
   76    72    78    79   0.21250  1.0 3.0
   76    80    82    83   3.62500 -1.0 2.0
   76    80    82    84   3.62500 -1.0 2.0
   76    80    86    85   0.81400  1.0 1.0
   76    80    86    85   1.55550 -1.0 2.0
   76    80    86    87   3.62500 -1.0 2.0
   77    76    80    82   0.00000  1.0 1.0
   77    76    80    86   0.00000  1.0 1.0
   77    76    81    68   0.37050  1.0 3.0
   80    76    81    68  -2.37750  1.0 1.0
   80    76    81    68  -0.08150 -1.0 2.0
   80    76    81    68   0.59000  1.0 3.0
   80    82   -84    85   3.62500 -1.0 2.0
   80    86    87    88   3.62500 -1.0 2.0
   82    80   -86    85   0.70250  1.0 1.0
   82    80   -86    85   1.56150 -1.0 2.0
   82    80    86    87   3.62500 -1.0 2.0
   82    84   -85    86   3.62500 -1.0 2.0
   82    84    85    91   3.62500 -1.0 2.0
   83    82    84    85   3.62500 -1.0 2.0
   84    85   -86    80   3.62500 -1.0 2.0
   84    85    86    87   3.62500 -1.0 2.0
   84    85    91    90   3.62500 -1.0 2.0
   84    85    91    92   3.62500 -1.0 2.0
   85    86    87    88   3.62500 -1.0 2.0
   85    91    92    93   0.70000 -1.0 2.0
   85    91    92    94   0.70000 -1.0 2.0
   86    80    82    83   3.62500 -1.0 2.0
   86    80   -82    84   3.62500 -1.0 2.0
   86    85    91    90   3.62500 -1.0 2.0
   86    85    91    92   3.62500 -1.0 2.0
   86    87    88    89   3.62500 -1.0 2.0
   86    87   -88    90   3.62500 -1.0 2.0
   87    88    90    91   3.62500 -1.0 2.0
   88    90   -91    85   3.62500 -1.0 2.0
   88    90    91    92   3.62500 -1.0 2.0
   89    88    90    91   3.62500 -1.0 2.0
   90    91    92    93   0.70000 -1.0 2.0
   90    91    92    94   0.70000 -1.0 2.0
   91    85    86    80   3.00000 -1.0 2.0
   91    85   -86    87   3.62500 -1.0 2.0
   81    68    70    71   0.23400  1.0 3.0
   81    68   -70    72   0.62750  1.0 1.0
   81    68   -70    72  -0.30950 -1.0 2.0
   81    68   -70    72   0.27300  1.0 3.0
   81    68    70    74   3.69350  1.0 1.0
   81    68    70    74  -1.82950 -1.0 2.0
   81    76    80    82   0.10350  1.0 1.0
   81    76    80    82  -0.15350 -1.0 2.0
   81    76    80    86   0.10350  1.0 1.0
   81    76    80    86  -0.15350 -1.0 2.0
   78    72    76    77   0.23400  1.0 3.0
   78    72    76    80   2.76900  1.0 1.0
   78    72    76    80  -0.24350 -1.0 2.0
   78    72    76    80  -0.78250  1.0 3.0
   78    72    76    81   3.69350  1.0 1.0
   78    72    76    81  -1.82950 -1.0 2.0
   74    70    72    73   0.23400  1.0 3.0
   74    70    72    76   0.86500  1.0 1.0
   74    70    72    76  -0.17500 -1.0 2.0
   74    70    72    76   0.20800  1.0 3.0
   74    70    72    78   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
   35    30    34    36  10.50000 -1.0 2.0
   55    60    58    59  10.50000 -1.0 2.0
   82    86    80    76   4.00000 -1.0 2.0
   84    83    82    80   1.10000 -1.0 2.0
   86    91    85    84   4.00000 -1.0 2.0
   85    87    86    80   4.00000 -1.0 2.0
   90    89    88    87   1.10000 -1.0 2.0
   90    92    91    85   4.00000 -1.0 2.0
   94    91    92    93   1.00000 -1.0 2.0
END
