* LIGAND DATABASE FILE (OPLS2005)
*
001      87    89    161    238     461
    1     0 S   NP   _N1_     1    28.86947    97.37093   -21.87080
    2     1 S   H    _HN1     2     1.02949    69.46731    12.09131
    3     1 S   H    _H1_     3     1.02829    46.00946   155.05055
    4     1 S   H    _H2_     4     1.02779    95.61970   -95.44080
    5     1 S   CT   _CA1     5     1.50121   149.68437   107.65159
    6     5 S   HC   _HA1     6     1.09571   105.21845    93.82059
    7     5 S   CO3  _C1_     7     1.53819   112.29789   -26.46402
    8     7 S   O2Z  _O11     8     1.26384   114.98839   -44.84378
    9     7 S   O2Z  _O12     9     1.26214   114.96805   134.13945
   10     5 S   CT   _CB1    10     1.53083   107.41225  -148.16043
   11    10 S   HC   HB11    11     1.09829   109.52371   -48.91902
   12    10 S   HC   HB12    12     1.09808   110.44349    67.75963
   13    10 S   CT   _CG1    13     1.52931   112.47768  -169.81868
   14    13 S   HC   HG11    14     1.09596   110.63493   -63.44027
   15    13 S   HC   HG12    15     1.09662   109.77401    55.73145
   16    13 S   C    _CD1    16     1.51826   112.28724   176.25090
   17    16 S   O    _OE1    17     1.22708   123.39027     5.52577
   18    16 S   N    _N2_    18     1.38554   111.47239  -174.78590
   19    18 S   H    _HN2    19     1.01494   118.73846     2.95373
   20    18 S   CT1  _CA2    20     1.46215   123.75143   179.45392
   21    20 S   HC   _HA2    21     1.09695   109.31132     1.61156
   22    20 S   C    _C2_    22     1.53627   109.24741  -114.47321
   23    22 S   O    _O2_    23     1.23087   121.96902  -157.77553
   24    20 S   CT   _CB2    32     1.53575   111.31464   123.71437
   25    24 S   HC   HB21    33     1.09431   109.02234    59.51839
   26    24 S   HC   HB22    34     1.09447   110.22392   177.80804
   27    22 S   N    _N3_    24     1.38203   114.13038    28.69190
   28    27 S   H    _HN3    25     1.01587   119.43689    -2.32894
   29    24 S   S    _SG2    35     1.83129   111.35255   -62.10318
   30    27 S   CT   _CA3    26     1.45260   123.37819   178.31008
   31    30 S   HC   HA31    27     1.09538   107.43502   -68.28042
   32    30 S   HC   HA32    28     1.09557   108.12696    48.24785
   33    29 S   CT   _C17    36     1.86802   101.28527   164.13856
   34    30 S   CO3  _C3_    29     1.52965   113.96566   170.33275
   35    34 S   O2Z  _O31    30     1.26381   116.04557     1.14021
   36    34 S   O2Z  _O32    31     1.26418   114.42460  -178.80319
   37    33 S   CM   _C11    37     1.50641   109.16152    72.97182
   38    37 S   HC   _H32    38     1.08900   117.53079   -35.56840
   39    33 S   OS   _O23    68     1.45201   109.42442   -42.94945
   40    37 S   CMA  _C13    39     1.35106   124.99607   145.45359
   41    40 S   OM   _O22    40     1.26052   128.35542  -178.76647
   42    40 S   CM   _C12    41     1.48343   118.22199     1.96603
   43    42 S   CM   _C10    42     1.35028   120.25067   -14.18451
   44    43 S   HC   _H31    43     1.08690   118.86580  -175.97231
   45    42 S   CT   _C23    78     1.52651   122.03293   167.30979
   46    45 S   HC   _H50    79     1.09897   109.78397   159.86952
   47    45 S   HC   _H51    80     1.09706   111.11302    44.81687
   48    33 S   CT   _C16    44     1.56814   112.15233  -160.37779
   49    45 S   CT   _C24    81     1.53304   112.14653   -79.70003
   50    49 S   HC   _H52    82     1.09583   110.70539    60.00345
   51    49 S   HC   _H53    83     1.09688   109.89203   -57.91944
   52    48 S   CT   _C15    45     1.54648    99.69761    88.96873
   53    52 S   HC   _H34    46     1.10012   107.43023   -77.02049
   54    48 S   OS   _O26    73     1.43607   116.34627   -25.24192
   55    49 S   CT   _C19    84     1.52107   111.35724  -178.80777
   56    55 S   HC   _H38    85     1.09467   111.02057    60.10698
   57    55 S   HC   _H39    86     1.09467   110.97415   -60.44552
   58    55 S   HC   _H40    87     1.09450   110.25093   179.82754
   59    52 S   CT   _C14    47     1.52599   102.35562    39.09872
   60    59 S   HC   _H33    48     1.09757   110.74314    78.99079
   61    52 S   CT   _C18    69     1.52619   117.19949   164.25758
   62    61 S   HC   _H35    70     1.09452   112.17421   -68.89485
   63    61 S   HC   _H36    71     1.09537   110.37889   171.73661
   64    61 S   HC   _H37    72     1.09468   110.89173    52.54118
   65    54 S   CT   _C22    74     1.42214   116.98385   -72.40031
   66    65 S   HC   _H47    75     1.09381   107.77853   170.46611
   67    65 S   HC   _H48    76     1.09202   112.26421    51.55354
   68    65 S   HC   _H49    77     1.09365   110.75259   -72.09960
   69    59 S   CA   _C7_    49     1.50927   114.74477  -156.28115
   70    69 S   CA   _C4_    50     1.40053   120.20506  -112.96929
   71    70 S   HA   _H28    51     1.08787   120.23924     0.29342
   72    70 S   CA   _C5_    52     1.40081   121.02411   179.94405
   73    72 S   HA   _H29    53     1.08569   117.60019  -179.33060
   74    72 S   CA   _C8_    54     1.39716   120.52837     0.53814
   75    74 S   CA   _C9_    55     1.40023   118.44241     0.56993
   76    74 S   OS   _O24    63     1.36955   125.21224  -179.03490
   77    69 S   CA   _C6_    56     1.39919   121.46838    66.92591
   78    77 S   HA   _H30    57     1.08506   120.04648    -1.25912
   79    75 S   OS   _O25    58     1.37349   121.31170  -178.92189
   80    76 S   CT   _C20    64     1.42220   117.13484     0.22029
   81    80 S   HC   _H41    65     1.09428   107.74503   179.74207
   82    80 S   HC   _H42    66     1.09499   111.15733    61.99374
   83    80 S   HC   _H43    67     1.09497   111.12443   -62.53640
   84    79 S   CT   _C21    59     1.42881   110.30983   -84.50729
   85    84 S   HC   _H44    60     1.09417   107.78136  -171.54237
   86    84 S   HC   _H45    61     1.09471   111.09463    70.27371
   87    84 S   HC   _H46    62     1.09599   111.59195   -53.17977
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  17   2   1   1  11   5  12   9   3  12  12   4  10   5   4  14
   6   5   4  12   8   6   3   2   1   1  12   4   4   2   1   1
   3   2   1   1   9   8   4   7   3  10   9   6   3   1   4   3
   2   1   1   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    48    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    43    48    52    59    39    54  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    42    43    44    48    52    53    59    60    69    39    61    54    65  
   35    36  
   36  
    0  
   38    40    41    42    43    48    52    59    39    54    45  
   40    41    42    48    39  
   61    54    40    43    48    52    53    59    60    69    70    77  
   41    42    43    44    48    45    46    47    49  
   42    43    45  
   43    44    48    52    54    45    46    47    49    50    51    55  
   44    48    52    53    59    61    54    65    45    46    47    49  
   48    52    54    45  
   46    47    49    50    51    55    56    57    58    48  
   47    49    50    51    55  
   49    50    51    55  
   52    53    59    60    69    61    62    63    64    54    65    66    67    68  
   50    51    55    56    57    58  
   51    55    56    57    58  
   55    56    57    58  
   53    59    60    69    70    77    61    62    63    64    54    65  
   59    60    69    61    62    63    64    54  
   65    66    67    68    59    61  
   56    57    58  
   57    58  
   58  
    0  
   60    69    70    71    72    75    77    78    61    62    63    64  
   69    70    77    61  
   62    63    64    69  
   63    64  
   64  
    0  
   66    67    68  
   67    68  
   68  
    0  
   70    71    72    73    74    75    77    78    79  
   71    72    73    74    75    77    78    76  
   72    73    74    77  
   73    74    75    77    79    76    80  
   74    75    76  
   75    77    78    79    84    76    80    81    82    83  
   77    78    79    84    85    86    87    76    80  
   80    81    82    83    77    79  
   78    79    84  
   79  
   84    85    86    87  
   81    82    83  
   82    83  
   83  
    0  
   85    86    87  
   86    87  
   87  
    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  -0.316400   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   0.417900   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5500   0.0760  -0.785200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   43   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660   0.269000   1.9750   1.7500   0.005000000  -0.741685710
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660   0.211800   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.030000   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   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0700  -0.041800   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   72   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   76   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   79   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
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   222.000  1.810
   33    37   317.000  1.510
   33    48   268.000  1.529
   33    39   320.000  1.410
   37    38   340.000  1.080
   37    40   465.000  1.376
   40    41   745.000  1.250
   40    42   465.000  1.376
   42    43   549.000  1.340
   42    45   317.000  1.510
   43    44   340.000  1.080
   43    48   317.000  1.510
   48    52   268.000  1.529
   48    54   320.000  1.410
   52    53   340.000  1.090
   52    59   268.000  1.529
   52    61   268.000  1.529
   59    60   340.000  1.090
   59    69   317.000  1.510
   59    39   320.000  1.410
   69    70   469.000  1.400
   69    77   469.000  1.400
   70    71   367.000  1.080
   70    72   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   469.000  1.400
   74    76   450.000  1.364
   75    77   469.000  1.400
   75    79   450.000  1.364
   77    78   367.000  1.080
   79    84   320.000  1.410
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   76    80   320.000  1.410
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   54    65   320.000  1.410
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    55   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   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    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    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    37    75.00000  112.20000
   29    33    48    75.00000  111.63000
   29    33    39    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    40    70.00000  124.00000
   33    48    43    70.00000  112.02700
   33    48    52    58.35000  112.70000
   33    48    54    50.00000  109.50000
   33    39    59    60.00000  109.50000
   37    40    41    65.00000  137.10300
   37    40    42    70.00000  123.01800
   40    37    38    40.00000  120.50800
   40    42    43    70.00000  117.34000
   40    42    45    70.00000  124.00000
   42    40    41    65.00000  137.10300
   42    43    44    35.00000  120.00000
   42    43    48    70.00000  124.00000
   42    45    46    35.00000  109.50000
   42    45    47    35.00000  109.50000
   42    45    49    70.00000  112.02700
   43    48    52    70.00000  112.02700
   43    48    54    85.00000  110.90400
   48    33    37    70.00000  112.02700
   48    43    44    35.00000  117.00000
   48    52    53    37.50000  110.70000
   48    52    59    58.35000  112.70000
   48    52    61    58.35000  112.70000
   48    54    65    60.00000  109.50000
   52    59    60    37.50000  110.70000
   52    59    69    70.00000  112.17500
   52    59    39    50.00000  109.50000
   52    61    62    37.50000  110.70000
   52    61    63    37.50000  110.70000
   52    61    64    37.50000  110.70000
   59    52    53    37.50000  110.70000
   59    69    70    70.00000  120.00000
   59    69    77    70.00000  120.00000
   69    59    60    35.00000  109.50000
   69    70    71    35.00000  120.00000
   69    70    72    63.00000  120.00000
   69    77    75    63.00000  120.00000
   69    77    78    35.00000  120.00000
   70    72    73    35.00000  120.00000
   70    72    74    63.00000  120.00000
   72    70    71    35.00000  120.00000
   72    74    75    63.00000  120.00000
   72    74    76    70.00000  120.00000
   74    72    73    35.00000  120.00000
   74    75    77    63.00000  120.00000
   74    75    79    70.00000  120.00000
   74    76    80    75.00000  111.00000
   75    77    78    35.00000  120.00000
   75    79    84    75.00000  111.00000
   77    69    70    63.00000  120.00000
   79    75    77    70.00000  120.00000
   79    84    85    35.00000  109.50000
   79    84    86    35.00000  109.50000
   79    84    87    35.00000  109.50000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   76    74    75    70.00000  120.00000
   76    80    81    35.00000  109.50000
   76    80    82    35.00000  109.50000
   76    80    83    35.00000  109.50000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   39    33    37    85.00000  110.90400
   39    33    48    50.00000  109.50000
   39    59    60    35.00000  109.50000
   39    59    69    85.00000  111.85700
   61    52    53    37.50000  110.70000
   61    52    59    58.35000  112.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   54    48    52    50.00000  109.50000
   54    65    66    35.00000  109.50000
   54    65    67    35.00000  109.50000
   54    65    68    35.00000  109.50000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   45    42    43    70.00000  124.00000
   45    49    50    37.50000  110.70000
   45    49    51    37.50000  110.70000
   45    49    55    58.35000  112.70000
   47    45    46    33.00000  107.80000
   49    45    46    37.50000  110.70000
   49    45    47    37.50000  110.70000
   49    55    56    37.50000  110.70000
   49    55    57    37.50000  110.70000
   49    55    58    37.50000  110.70000
   51    49    50    33.00000  107.80000
   55    49    50    37.50000  110.70000
   55    49    51    37.50000  110.70000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
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    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    48   0.01700  1.0 1.0
   24    29    33    48  -0.23550 -1.0 2.0
   24    29    33    48   0.21350  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   0.57400  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    37    38   0.00000  1.0 1.0
   29    33    37    40   0.42700  1.0 1.0
   29    33    37    40  -0.70350 -1.0 2.0
   29    33    37    40  -0.43150  1.0 3.0
   29    33    48    43   0.56750  1.0 1.0
   29    33    48    43  -0.07550 -1.0 2.0
   29    33    48    43   0.20000  1.0 3.0
   29    33    48    52   0.44750  1.0 1.0
   29    33    48    52  -0.17800 -1.0 2.0
   29    33    48    52   0.20200  1.0 3.0
   29    33    48    54   0.56750  1.0 1.0
   29    33    48    54  -0.07550 -1.0 2.0
   29    33    48    54   0.20000  1.0 3.0
   29    33    39    59   0.14700  1.0 1.0
   29    33    39    59  -1.16150 -1.0 2.0
   29    33    39    59   0.48700  1.0 3.0
   33    37    40    41   7.00000 -1.0 2.0
   33    37    40    42   7.00000 -1.0 2.0
   33    48    52    53   0.15000  1.0 3.0
   33    48   -52    59   0.56750  1.0 1.0
   33    48   -52    59  -0.07550 -1.0 2.0
   33    48   -52    59   0.20000  1.0 3.0
   33    48    52    61   0.56750  1.0 1.0
   33    48    52    61  -0.07550 -1.0 2.0
   33    48    52    61   0.20000  1.0 3.0
   33    48    54    65   0.06250  1.0 1.0
   33    48    54    65  -0.01100 -1.0 2.0
   33    48    54    65   0.28050  1.0 3.0
   37    33    48    43   0.31000  1.0 1.0
   37    33    48    43   0.14700 -1.0 2.0
   37    33    48    43   0.07550  1.0 3.0
   37    33    48    52   0.34400  1.0 1.0
   37    33    48    52   0.09450 -1.0 2.0
   37    33    48    52   0.11100  1.0 3.0
   37    33    48    54   0.61850  1.0 1.0
   37    33    48    54  -0.22750 -1.0 2.0
   37    33    48    54   0.15300  1.0 3.0
   37    33    39    59  -0.77900  1.0 1.0
   37    33    39    59  -0.36900 -1.0 2.0
   37    33    39    59   0.40400  1.0 3.0
   37    40   -42    43   7.00000 -1.0 2.0
   37    40    42    45   7.00000 -1.0 2.0
   38    37    40    41   7.00000 -1.0 2.0
   38    37    40    42   7.00000 -1.0 2.0
   40    42    43    44   7.00000 -1.0 2.0
   40    42    43    48   7.00000 -1.0 2.0
   40    42    45    46   0.00000  1.0 1.0
   40    42    45    47   0.00000  1.0 1.0
   40    42    45    49   0.09850  1.0 1.0
   40    42    45    49   0.15250 -1.0 2.0
   40    42    45    49  -0.50650  1.0 3.0
   41    40    42    43   7.00000 -1.0 2.0
   41    40    42    45   7.00000 -1.0 2.0
   42    43   -48    33   0.09850  1.0 1.0
   42    43   -48    33   0.15250 -1.0 2.0
   42    43   -48    33  -0.50650  1.0 3.0
   42    43    48    52   0.09850  1.0 1.0
   42    43    48    52   0.15250 -1.0 2.0
   42    43    48    52  -0.50650  1.0 3.0
   42    43    48    54   0.39000  1.0 1.0
   42    43    48    54  -0.05800 -1.0 2.0
   42    43    48    54  -0.55150  1.0 3.0
   42    45    49    50   0.15000  1.0 3.0
   42    45    49    51   0.15000  1.0 3.0
   42    45    49    55   0.34400  1.0 1.0
   42    45    49    55   0.09450 -1.0 2.0
   42    45    49    55   0.11100  1.0 3.0
   43    42    45    46   0.00000  1.0 1.0
   43    42    45    47   0.00000  1.0 1.0
   43    42    45    49   0.09850  1.0 1.0
   43    42    45    49   0.15250 -1.0 2.0
   43    42    45    49  -0.50650  1.0 3.0
   43    48    52    53   0.15000  1.0 3.0
   43    48    52    59   0.34400  1.0 1.0
   43    48    52    59   0.09450 -1.0 2.0
   43    48    52    59   0.11100  1.0 3.0
   43    48    52    61   0.34400  1.0 1.0
   43    48    52    61   0.09450 -1.0 2.0
   43    48    52    61   0.11100  1.0 3.0
   43    48    54    65  -0.77900  1.0 1.0
   43    48    54    65  -0.36900 -1.0 2.0
   43    48    54    65   0.40400  1.0 3.0
   44    43    48    33   0.00000  1.0 1.0
   44    43    48    52   0.00000  1.0 1.0
   44    43    48    54   0.00000  1.0 1.0
   48    33    37    38   0.00000  1.0 1.0
   48    33   -37    40   0.09850  1.0 1.0
   48    33   -37    40   0.15250 -1.0 2.0
   48    33   -37    40  -0.50650  1.0 3.0
   48    33   -39    59   0.06250  1.0 1.0
   48    33   -39    59  -0.01100 -1.0 2.0
   48    33   -39    59   0.28050  1.0 3.0
   48    52    59    60   0.15000  1.0 3.0
   48    52    59    69  -0.03700  1.0 1.0
   48    52    59    69   0.37200 -1.0 2.0
   48    52    59    69  -0.47300  1.0 3.0
   48    52   -59    39   0.62750  1.0 1.0
   48    52   -59    39  -0.30950 -1.0 2.0
   48    52   -59    39   0.27300  1.0 3.0
   48    52    61    62   0.15000  1.0 3.0
   48    52    61    63   0.15000  1.0 3.0
   48    52    61    64   0.15000  1.0 3.0
   48    54    65    66   0.37050  1.0 3.0
   48    54    65    67   0.37050  1.0 3.0
   48    54    65    68   0.37050  1.0 3.0
   52    48    54    65   0.06250  1.0 1.0
   52    48    54    65  -0.01100 -1.0 2.0
   52    48    54    65   0.28050  1.0 3.0
   52    59    69    70   0.04150 -1.0 2.0
   52    59    69    77   0.04150 -1.0 2.0
   52    59   -39    33   0.06250  1.0 1.0
   52    59   -39    33  -0.01100 -1.0 2.0
   52    59   -39    33   0.28050  1.0 3.0
   53    52    59    60   0.15000  1.0 3.0
   53    52    59    69   0.43200  1.0 3.0
   53    52    59    39   0.23400  1.0 3.0
   53    52    61    62   0.15000  1.0 3.0
   53    52    61    63   0.15000  1.0 3.0
   53    52    61    64   0.15000  1.0 3.0
   59    52    61    62   0.15000  1.0 3.0
   59    52    61    63   0.15000  1.0 3.0
   59    52    61    64   0.15000  1.0 3.0
   59    69    70    71   3.62500 -1.0 2.0
   59    69    70    72   3.62500 -1.0 2.0
   59    69    77    75   3.62500 -1.0 2.0
   59    69    77    78   3.62500 -1.0 2.0
   60    59    69    70   0.00000  1.0 1.0
   60    59    69    77   0.00000  1.0 1.0
   60    59    39    33   0.37050  1.0 3.0
   69    59    39    33   0.37500  1.0 3.0
   69    70    72    73   3.62500 -1.0 2.0
   69    70    72    74   3.62500 -1.0 2.0
   70    69    77    75   3.62500 -1.0 2.0
   70    69    77    78   3.62500 -1.0 2.0
   70    72   -74    75   3.62500 -1.0 2.0
   70    72    74    76   3.62500 -1.0 2.0
   71    70    72    73   3.62500 -1.0 2.0
   71    70    72    74   3.62500 -1.0 2.0
   72    74    75    77   3.62500 -1.0 2.0
   72    74    75    79   3.62500 -1.0 2.0
   72    74    76    80   1.63200 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    75   -77    69   3.62500 -1.0 2.0
   74    75    77    78   3.62500 -1.0 2.0
   74    75    79    84   1.63200 -1.0 2.0
   74    76    80    81   0.08050  1.0 3.0
   74    76    80    82   0.08050  1.0 3.0
   74    76    80    83   0.08050  1.0 3.0
   75    74    76    80   1.63200 -1.0 2.0
   75    79    84    85   0.08050  1.0 3.0
   75    79    84    86   0.08050  1.0 3.0
   75    79    84    87   0.08050  1.0 3.0
   77    69    70    71   3.62500 -1.0 2.0
   77    69   -70    72   3.62500 -1.0 2.0
   77    75    79    84   1.63200 -1.0 2.0
   79    75    77    69   3.62500 -1.0 2.0
   79    75    77    78   3.62500 -1.0 2.0
   76    74    75    77   3.62500 -1.0 2.0
   76    74    75    79   3.62500 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    40   0.39000  1.0 1.0
   39    33    37    40  -0.05800 -1.0 2.0
   39    33    37    40  -0.55150  1.0 3.0
   39    33    48    43   0.61850  1.0 1.0
   39    33    48    43  -0.22750 -1.0 2.0
   39    33    48    43   0.15300  1.0 3.0
   39    33   -48    52   0.62750  1.0 1.0
   39    33   -48    52  -0.30950 -1.0 2.0
   39    33   -48    52   0.27300  1.0 3.0
   39    33    48    54   1.11900  1.0 1.0
   39    33    48    54  -1.16350 -1.0 2.0
   39    33    48    54  -0.34150  1.0 3.0
   39    59    69    70   0.64500  1.0 1.0
   39    59    69    70   0.14800 -1.0 2.0
   39    59    69    70   0.20650  1.0 3.0
   39    59    69    77   0.64500  1.0 1.0
   39    59    69    77   0.14800 -1.0 2.0
   39    59    69    77   0.20650  1.0 3.0
   61    52    59    60   0.15000  1.0 3.0
   61    52    59    69  -0.03700  1.0 1.0
   61    52    59    69   0.37200 -1.0 2.0
   61    52    59    69  -0.47300  1.0 3.0
   61    52    59    39   0.62750  1.0 1.0
   61    52    59    39  -0.30950 -1.0 2.0
   61    52    59    39   0.27300  1.0 3.0
   54    48    52    53   0.23400  1.0 3.0
   54    48    52    59   0.62750  1.0 1.0
   54    48    52    59  -0.30950 -1.0 2.0
   54    48    52    59   0.27300  1.0 3.0
   54    48    52    61   0.62750  1.0 1.0
   54    48    52    61  -0.30950 -1.0 2.0
   54    48    52    61   0.27300  1.0 3.0
   45    42    43    44   7.00000 -1.0 2.0
   45    42    43    48   7.00000 -1.0 2.0
   45    49    55    56   0.15000  1.0 3.0
   45    49    55    57   0.15000  1.0 3.0
   45    49    55    58   0.15000  1.0 3.0
   46    45    49    50   0.15000  1.0 3.0
   46    45    49    51   0.15000  1.0 3.0
   46    45    49    55   0.15000  1.0 3.0
   47    45    49    50   0.15000  1.0 3.0
   47    45    49    51   0.15000  1.0 3.0
   47    45    49    55   0.15000  1.0 3.0
   50    49    55    56   0.15000  1.0 3.0
   50    49    55    57   0.15000  1.0 3.0
   50    49    55    58   0.15000  1.0 3.0
   51    49    55    56   0.15000  1.0 3.0
   51    49    55    57   0.15000  1.0 3.0
   51    49    55    58   0.15000  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   33    38    37    40   1.10000 -1.0 2.0
   42    41    40    37   1.10000 -1.0 2.0
   40    45    42    43   1.10000 -1.0 2.0
   48    44    43    42   1.10000 -1.0 2.0
   70    77    69    59   4.00000 -1.0 2.0
   72    71    70    69   1.10000 -1.0 2.0
   74    73    72    70   1.10000 -1.0 2.0
   75    76    74    72   4.00000 -1.0 2.0
   77    79    75    74   4.00000 -1.0 2.0
   75    78    77    69   1.10000 -1.0 2.0
END
