* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    158    245     465
    1     0 S   NP   _N1_     1    28.77107    93.36186   -21.27586
    2     1 S   H    _HN1     2     1.02776    90.71909   -89.46549
    3     1 S   H    _H1_     3     1.02960    96.12023    19.03659
    4     1 S   H    _H2_     4     1.02834    25.29749   136.68498
    5     1 S   CT   _CA1     5     1.50127   135.76310   146.81696
    6     5 S   HC   _HA1     6     1.09570   105.25316    54.69828
    7     5 S   CO3  _C1_     7     1.53818   112.26253   -65.57647
    8     7 S   O2Z  _O11     8     1.26370   115.03593   -45.31007
    9     7 S   O2Z  _O12     9     1.26225   114.93281   133.77349
   10     5 S   CT   _CB1    10     1.53083   107.40938   172.65490
   11    10 S   HC   HB11    11     1.09825   109.48259   -49.76412
   12    10 S   HC   HB12    12     1.09824   110.33610    66.80143
   13    10 S   CT   _CG1    13     1.53024   112.68521  -170.82688
   14    13 S   HC   HG11    14     1.09604   110.41589   -61.09644
   15    13 S   HC   HG12    15     1.09634   110.07157    58.16226
   16    13 S   C    _CD1    16     1.51831   112.17098   178.58944
   17    16 S   O    _OE1    17     1.22733   123.22756    -4.48074
   18    16 S   N    _N2_    18     1.38634   111.70168   175.43130
   19    18 S   H    _HN2    19     1.01587   119.05653     2.38721
   20    18 S   CT1  _CA2    20     1.46301   123.32846  -176.84812
   21    20 S   HC   _HA2    21     1.09731   109.37286    -9.39821
   22    20 S   C    _C2_    22     1.53397   108.67723  -125.24276
   23    22 S   O    _O2_    23     1.23025   122.14017  -147.03650
   24    20 S   CT   _CB2    32     1.53590   111.23277   112.41594
   25    24 S   HC   HB21    33     1.09405   109.16027    57.29527
   26    24 S   HC   HB22    34     1.09497   110.51526   176.23615
   27    22 S   N    _N3_    24     1.38474   113.44034    40.38523
   28    27 S   H    _HN3    25     1.01528   118.88714    -0.92069
   29    24 S   S    _SG2    35     1.82715   111.28950   -63.75573
   30    27 S   CT   _CA3    26     1.45463   123.60506   175.15665
   31    30 S   HC   HA31    27     1.09511   109.42745    20.44018
   32    30 S   HC   HA32    28     1.09501   107.07386   137.46915
   33    29 S   CT   _C23    36     1.84146   100.90741   177.29361
   34    33 S   HC   _H3_    37     1.09681   107.08575    51.06082
   35    30 S   CO3  _C3_    29     1.52913   112.98809  -103.17233
   36    35 S   O2Z  _O31    30     1.26416   115.35555   -45.54608
   37    35 S   O2Z  _O32    31     1.26348   115.01287   135.35632
   38    33 S   CT   _C20    38     1.53009   110.45880   -66.20404
   39    38 S   HC   _H44    39     1.09422   112.17891   -51.81706
   40    38 S   HC   _H45    40     1.09565   110.62037  -172.46701
   41    38 S   HC   _H46    41     1.09411   111.59248    69.39415
   42    33 S   CT   _C22    42     1.55097   111.96443   168.83533
   43    42 S   HC   _H49    43     1.09932   108.60148   174.40655
   44    42 S   CO4  _C12    44     1.52492   113.33486    55.71714
   45    44 S   O    _O23    45     1.22403   124.63819   -96.23550
   46    42 S   CT   _C19    82     1.53313   112.47139   -69.28360
   47    46 S   HC   _H41    83     1.09472   112.33885    64.66346
   48    46 S   HC   _H42    84     1.09494   110.79522   -56.48861
   49    46 S   HC   _H43    85     1.09601   110.41169  -175.85631
   50    44 S   OS   _O27    46     1.36493   109.76352    83.42215
   51    50 S   CT   _C16    47     1.44331   118.12668  -176.59308
   52    51 S   HC   _H37    48     1.09844   107.01603    33.94031
   53    51 S   CT   _C13    49     1.55555   110.69174   -79.36556
   54    53 S   HC   _H33    50     1.09770   107.67838    59.87568
   55    53 S   HC   _H34    51     1.09864   106.50570   173.88458
   56    51 S   CT   _C15    63     1.56804   110.83429   150.61904
   57    56 S   HC   _H36    64     1.09739   109.20628   144.89316
   58    53 S   CT   _C17    52     1.53866   120.02737   -63.08810
   59    56 S   CM   _C8_    65     1.50009   111.95027   -97.49880
   60    58 S   CO4  _C9_    53     1.50881   114.54188    55.03374
   61    60 S   O    _O21    54     1.22075   126.25690    68.86854
   62    59 S   CO4  _C10    66     1.46904   111.20017   122.55986
   63    62 S   O    _O22    67     1.21770   127.09253  -177.50904
   64    59 S   CM   _C11    69     1.33756   128.09723   -59.79908
   65    64 S   HC   _H31    70     1.08505   121.07695     0.99249
   66    64 S   HC   _H32    71     1.08573   121.95488  -178.92407
   67    58 S   CT   _C18    78     1.52660   111.41676  -179.23536
   68    67 S   HC   _H38    79     1.09567   110.87695    60.56736
   69    67 S   HC   _H39    80     1.09502   111.56158   -60.75168
   70    67 S   HC   _H40    81     1.09646   111.03956   178.84903
   71    60 S   CM   _C4_    55     1.45787   110.18153  -108.80243
   72    71 S   HC   _H29    56     1.07406   127.06772   165.80909
   73    82 S   OS   _O25    68     1.44382   107.30992   169.52856
   74    71 S   CM   _C7_    57     1.33174   101.22413    -3.11301
   75    74 S   CM   _C6_    58     1.44010   126.14590   160.93163
   76    58 S   OS   _O24    77     1.43207   109.41589   -59.70379
   77    75 S   CM   _C5_    59     1.34860   119.09086   -84.70124
   78    77 S   HC   _H30    60     1.08812   118.75796  -177.12676
   79    75 S   CT   _C21    72     1.49929   117.38352    99.95658
   80    79 S   HC   _H47    73     1.09527   111.62882   171.81173
   81    79 S   HC   _H48    74     1.09561   110.73522    51.39752
   82    77 S   CT   _C14    61     1.51571   124.39003     5.39696
   83    82 S   HC   _H35    62     1.09334   107.30440    57.72530
   84    79 S   OH   _O26    75     1.42201   109.46033   -68.57000
   85    84 S   HO   _H51    76     0.97234   106.99954   179.34538
  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
  14   8   2   1   1   7   3   2   1   9   7  10   3   4   2   1
   1  10  17   8  16   6   5  14   7  11   9  10   5   8   3   4
   1   1   6   3   2   1   6   3   5   9  10   2   7   3   5   3
   2   1   1   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    50    46    47    48    49  
   38    39    40    41    42    43    44    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    46  
   40    41    42  
   41    42  
   42  
   43    44    45    50    51    46    47    48    49  
   44    45    50    46    47    48    49  
   45    50    51    52    53    56    46    47    48    49  
   50    51    46  
   47    48    49    50  
   48    49  
   49  
    0  
   51    52    53    54    55    58    82    56    57    59  
   52    53    54    55    58    60    77    82    83    56    57    59    62    73    64    76    67  
   53    54    55    58    82    56    57    59  
   54    55    58    60    61    71    74    82    56    57    59    76    67    68    69    70  
   55    58    60    56    76    67  
   58    60    56    76    67  
   57    59    62    63    73    64    65    66    58    75    77    78    82    83  
   59    62    73    64    77    82    83  
   60    61    71    72    74    75    76    67    68    69    70  
   62    63    73    64    65    66    77    82    83  
   61    71    72    74    75    76    67    68    69    70  
   71    72    74    76    67  
   63    73    64    65    66    77    82    83  
   73    64    82  
   65    66    73    82  
   66  
    0  
   68    69    70    71    74    76  
   69    70    76  
   70    76  
   76  
   72    74    75    77    79    76  
   74    75    76  
   75    77    78    82    83  
   75    77    78    82    79    80    81    84    76  
   77    78    82    83    79    80    81    84    85    76  
   77    79  
   78    82    83    79    80    81    84  
   82    83    79  
   80    81    84    85    82  
   81    84    85  
   84    85  
   83  
    0  
   85  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   53   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660   0.248000   1.9750   1.7500   0.005000000  -0.741685710
   59   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   60   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   74   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   75   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   77   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   84   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   85   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   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    38   268.000  1.529
   33    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    44   317.000  1.522
   42    46   268.000  1.529
   44    45   570.000  1.229
   44    50   214.000  1.327
   50    51   320.000  1.410
   51    52   340.000  1.090
   51    53   268.000  1.529
   51    56   268.000  1.529
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    58   268.000  1.529
   58    60   317.000  1.522
   58    76   320.000  1.410
   58    67   268.000  1.529
   60    61   570.000  1.229
   60    71   320.000  1.462
   71    72   340.000  1.080
   71    74   549.000  1.340
   74    75   380.000  1.444
   74    76   440.000  1.360
   75    77   549.000  1.340
   75    79   317.000  1.510
   77    78   340.000  1.080
   77    82   317.000  1.510
   82    83   340.000  1.090
   82    56   268.000  1.529
   82    73   320.000  1.410
   56    57   340.000  1.090
   56    59   317.000  1.510
   59    62   320.000  1.462
   59    64   549.000  1.340
   62    63   570.000  1.229
   62    73   214.000  1.327
   64    65   340.000  1.080
   64    66   340.000  1.080
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    84   320.000  1.410
   84    85   553.000  0.945
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    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    38    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    63.00000  111.10000
   33    42    46    58.35000  112.70000
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    44    45    80.00000  120.40000
   42    44    50    81.00000  111.40000
   42    46    47    37.50000  110.70000
   42    46    48    37.50000  110.70000
   42    46    49    37.50000  110.70000
   44    42    43    35.00000  109.50000
   44    50    51    83.00000  116.90000
   50    44    45    83.00000  123.40000
   50    51    52    35.00000  109.50000
   50    51    53    50.00000  109.50000
   50    51    56    50.00000  109.50000
   51    53    54    37.50000  110.70000
   51    53    55    37.50000  110.70000
   51    53    58    58.35000  112.70000
   51    56    82    58.35000  112.70000
   51    56    57    37.50000  110.70000
   51    56    59    70.00000  112.02700
   53    51    52    37.50000  110.70000
   53    58    60    63.00000  111.10000
   53    58    76    50.00000  109.50000
   53    58    67    58.35000  112.70000
   55    53    54    33.00000  107.80000
   58    53    54    37.50000  110.70000
   58    53    55    37.50000  110.70000
   58    60    61    80.00000  120.40000
   58    60    71    65.00000  118.62400
   58    76    74    90.00000  111.18400
   58    67    68    37.50000  110.70000
   58    67    69    37.50000  110.70000
   58    67    70    37.50000  110.70000
   60    71    72    40.00000  117.72500
   60    71    74    65.00000  118.96000
   71    60    61    80.00000  123.72100
   71    74    75    70.00000  123.01800
   71    74    76    80.00000  120.01400
   74    71    72    35.00000  120.00000
   74    75    77    70.00000  123.01800
   74    75    79    70.00000  124.00000
   75    77    78    35.00000  120.00000
   75    77    82    70.00000  124.00000
   75    79    80    35.00000  109.50000
   75    79    81    35.00000  109.50000
   75    79    84    90.00000  110.39200
   77    82    83    35.00000  109.50000
   77    82    56    70.00000  112.02700
   77    82    73    85.00000  110.90400
   82    77    78    35.00000  117.00000
   82    56    57    37.50000  110.70000
   82    56    59    70.00000  112.02700
   82    73    62    83.00000  116.90000
   56    51    52    37.50000  110.70000
   56    51    53    58.35000  112.70000
   56    82    83    37.50000  110.70000
   56    59    62    65.00000  116.34900
   56    59    64    70.00000  124.00000
   59    56    57    35.00000  109.50000
   59    62    63    80.00000  123.72100
   59    62    73    90.00000  111.29400
   59    64    65    35.00000  120.00000
   59    64    66    35.00000  120.00000
   73    82    83    35.00000  109.50000
   73    82    56    50.00000  109.50000
   73    62    63    83.00000  123.40000
   64    59    62    65.00000  118.96000
   66    64    65    35.00000  117.00000
   79    75    77    70.00000  124.00000
   79    84    85    55.00000  108.50000
   81    79    80    33.00000  107.80000
   84    79    80    35.00000  109.50000
   84    79    81    35.00000  109.50000
   76    58    60    90.00000  108.74100
   76    74    75    80.00000  120.01400
   67    58    60    63.00000  111.10000
   67    58    76    50.00000  109.50000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   46    42    43    37.50000  110.70000
   46    42    44    63.00000  111.10000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.56750  1.0 1.0
   29    33    42    44  -0.07550 -1.0 2.0
   29    33    42    44   0.20000  1.0 3.0
   29    33    42    46   0.44750  1.0 1.0
   29    33    42    46  -0.17800 -1.0 2.0
   29    33    42    46   0.20200  1.0 3.0
   33    42    44    45   0.30150 -1.0 2.0
   33    42    44    50   0.36750  1.0 3.0
   33    42    46    47   0.15000  1.0 3.0
   33    42    46    48   0.15000  1.0 3.0
   33    42    46    49   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    42    43   0.15000  1.0 3.0
   34    33    42    44  -0.11250  1.0 3.0
   34    33    42    46   0.15000  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    44  -0.95700  1.0 1.0
   38    33    42    44  -0.18200 -1.0 2.0
   38    33    42    44   0.29450  1.0 3.0
   38    33    42    46   0.56750  1.0 1.0
   38    33    42    46  -0.07550 -1.0 2.0
   38    33    42    46   0.20000  1.0 3.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   42    44    50    51   1.63150  1.0 1.0
   42    44    50    51   2.92000 -1.0 2.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    50   0.00000  1.0 1.0
   43    42    46    47   0.15000  1.0 3.0
   43    42    46    48   0.15000  1.0 3.0
   43    42    46    49   0.15000  1.0 3.0
   44    42    46    47  -0.11250  1.0 3.0
   44    42    46    48  -0.11250  1.0 3.0
   44    42    46    49  -0.11250  1.0 3.0
   44    50    51    52   0.08050  1.0 3.0
   44    50    51    53  -0.25900  1.0 1.0
   44    50    51    53  -0.47000 -1.0 2.0
   44    50    51    53   0.11750  1.0 3.0
   44    50    51    56  -0.25900  1.0 1.0
   44    50    51    56  -0.47000 -1.0 2.0
   44    50    51    56   0.11750  1.0 3.0
   45    44    50    51   3.00000 -1.0 2.0
   50    51    53    54   0.23400  1.0 3.0
   50    51    53    55   0.23400  1.0 3.0
   50    51    53    58   0.62750  1.0 1.0
   50    51    53    58  -0.30950 -1.0 2.0
   50    51    53    58   0.27300  1.0 3.0
   50    51    56    82   0.62750  1.0 1.0
   50    51    56    82  -0.30950 -1.0 2.0
   50    51    56    82   0.27300  1.0 3.0
   50    51    56    57   0.23400  1.0 3.0
   50    51    56    59   0.61850  1.0 1.0
   50    51    56    59  -0.22750 -1.0 2.0
   50    51    56    59   0.15300  1.0 3.0
   51    53    58    60  -0.95700  1.0 1.0
   51    53    58    60  -0.18200 -1.0 2.0
   51    53    58    60   0.29450  1.0 3.0
   51    53    58    76   0.62750  1.0 1.0
   51    53    58    76  -0.30950 -1.0 2.0
   51    53    58    76   0.27300  1.0 3.0
   51    53    58    67   0.56750  1.0 1.0
   51    53    58    67  -0.07550 -1.0 2.0
   51    53    58    67   0.20000  1.0 3.0
   51    56    59    62   0.09700  1.0 1.0
   51    56    59    62   0.15600 -1.0 2.0
   51    56    59    62  -0.50800  1.0 3.0
   51    56    59    64   0.09850  1.0 1.0
   51    56    59    64   0.15250 -1.0 2.0
   51    56    59    64  -0.50650  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    55   0.15000  1.0 3.0
   52    51    53    58   0.15000  1.0 3.0
   52    51    56    82   0.15000  1.0 3.0
   52    51    56    57   0.15000  1.0 3.0
   52    51    56    59   0.15000  1.0 3.0
   53    51    56    82   0.56750  1.0 1.0
   53    51    56    82  -0.07550 -1.0 2.0
   53    51    56    82   0.20000  1.0 3.0
   53    51    56    57   0.15000  1.0 3.0
   53    51    56    59   0.34400  1.0 1.0
   53    51    56    59   0.09450 -1.0 2.0
   53    51    56    59   0.11100  1.0 3.0
   53    58    60    61   0.30150 -1.0 2.0
   53    58    60    71   0.65300  1.0 1.0
   53    58    60    71  -0.03850 -1.0 2.0
   53    58    60    71   0.33900  1.0 3.0
   53    58    76    74  -0.46850  1.0 1.0
   53    58    76    74   0.09300 -1.0 2.0
   53    58    76    74  -0.12850  1.0 3.0
   53    58    67    68   0.15000  1.0 3.0
   53    58    67    69   0.15000  1.0 3.0
   53    58    67    70   0.15000  1.0 3.0
   54    53    58    60  -0.11250  1.0 3.0
   54    53    58    76   0.23400  1.0 3.0
   54    53    58    67   0.15000  1.0 3.0
   55    53    58    60  -0.11250  1.0 3.0
   55    53    58    76   0.23400  1.0 3.0
   55    53    58    67   0.15000  1.0 3.0
   58    60    71    72   0.04550  1.0 1.0
   58    60    71    72   0.83000 -1.0 2.0
   58    60    71    72  -0.04000  1.0 3.0
   58    60   -71    74  -0.33500  1.0 1.0
   58    60   -71    74   1.06600 -1.0 2.0
   58    60   -71    74  -0.14000  1.0 3.0
   60    58   -76    74  -0.48150  1.0 1.0
   60    58   -76    74   0.09250 -1.0 2.0
   60    58   -76    74  -0.12850  1.0 3.0
   60    58    67    68  -0.11250  1.0 3.0
   60    58    67    69  -0.11250  1.0 3.0
   60    58    67    70  -0.11250  1.0 3.0
   60    71    74    75   7.00000 -1.0 2.0
   60    71   -74    76   7.00000 -1.0 2.0
   61    60    71    72   0.00000  1.0 1.0
   61    60    71    74   1.00000 -1.0 2.0
   71    74    75    77   0.28850  1.0 1.0
   71    74    75    77   2.61350 -1.0 2.0
   71    74    75    77   0.78400  1.0 3.0
   71    74    75    79  -0.18600  1.0 3.0
   71    74   -76    58  -2.26850  1.0 1.0
   71    74   -76    58   3.39050 -1.0 2.0
   72    71    74    75   7.00000 -1.0 2.0
   72    71    74    76   7.00000 -1.0 2.0
   74    75    77    78   7.00000 -1.0 2.0
   74    75    77    82   7.00000 -1.0 2.0
   74    75    79    80   0.00000  1.0 1.0
   74    75    79    81   0.00000  1.0 1.0
   74    75    79    84  -0.17300  1.0 1.0
   74    75    79    84   0.35150 -1.0 2.0
   74    75    79    84   0.31550  1.0 3.0
   75    74    76    58  -2.26850  1.0 1.0
   75    74    76    58   3.39050 -1.0 2.0
   75    77    82    83   0.00000  1.0 1.0
   75    77    82    56   0.09850  1.0 1.0
   75    77    82    56   0.15250 -1.0 2.0
   75    77    82    56  -0.50650  1.0 3.0
   75    77    82    73   0.39000  1.0 1.0
   75    77    82    73  -0.05800 -1.0 2.0
   75    77    82    73  -0.55150  1.0 3.0
   75    79    84    85  -0.07800  1.0 1.0
   75    79    84    85  -0.21500 -1.0 2.0
   75    79    84    85  -0.03150  1.0 3.0
   77    75    79    80   0.00000  1.0 1.0
   77    75    79    81   0.00000  1.0 1.0
   77    75    79    84   0.67800  1.0 1.0
   77    75    79    84   0.47050 -1.0 2.0
   77    75    79    84  -0.62500  1.0 3.0
   77    82    56    51   0.34400  1.0 1.0
   77    82    56    51   0.09450 -1.0 2.0
   77    82    56    51   0.11100  1.0 3.0
   77    82    56    57   0.15000  1.0 3.0
   77    82    56    59   0.31000  1.0 1.0
   77    82    56    59   0.14700 -1.0 2.0
   77    82    56    59   0.07550  1.0 3.0
   77    82    73    62  -0.82050  1.0 1.0
   77    82    73    62   0.00600 -1.0 2.0
   77    82    73    62   0.04400  1.0 3.0
   78    77    82    83   0.33100  1.0 3.0
   78    77    82    56   0.00000  1.0 1.0
   78    77    82    73   0.00000  1.0 1.0
   82    56   -59    62   0.09700  1.0 1.0
   82    56   -59    62   0.15600 -1.0 2.0
   82    56   -59    62  -0.50800  1.0 3.0
   82    56    59    64   0.09850  1.0 1.0
   82    56    59    64   0.15250 -1.0 2.0
   82    56    59    64  -0.50650  1.0 3.0
   83    82    56    51   0.15000  1.0 3.0
   83    82    56    57   0.15000  1.0 3.0
   83    82    56    59   0.15000  1.0 3.0
   83    82    73    62   0.08050  1.0 3.0
   56    51    53    54   0.15000  1.0 3.0
   56    51    53    55   0.15000  1.0 3.0
   56    51    53    58   0.56750  1.0 1.0
   56    51    53    58  -0.07550 -1.0 2.0
   56    51    53    58   0.20000  1.0 3.0
   56    82   -73    62  -0.25900  1.0 1.0
   56    82   -73    62  -0.47000 -1.0 2.0
   56    82   -73    62   0.11750  1.0 3.0
   56    59    62    63  -0.64400  1.0 1.0
   56    59    62    63   0.26850 -1.0 2.0
   56    59   -62    73  -0.15000  1.0 1.0
   56    59   -62    73   0.89550 -1.0 2.0
   56    59   -62    73  -0.06900  1.0 3.0
   56    59    64    65   7.00000 -1.0 2.0
   56    59    64    66   7.00000 -1.0 2.0
   57    56    59    62   0.15000  1.0 3.0
   57    56    59    64   0.00000  1.0 1.0
   59    62   -73    82   2.00000 -1.0 2.0
   62    59    64    65   7.00000 -1.0 2.0
   62    59    64    66   7.00000 -1.0 2.0
   63    62    73    82   3.00000 -1.0 2.0
   73    82    56    51   0.62750  1.0 1.0
   73    82    56    51  -0.30950 -1.0 2.0
   73    82    56    51   0.27300  1.0 3.0
   73    82    56    57   0.23400  1.0 3.0
   73    82   -56    59   0.61850  1.0 1.0
   73    82   -56    59  -0.22750 -1.0 2.0
   73    82   -56    59   0.15300  1.0 3.0
   64    59    62    63   1.00000 -1.0 2.0
   64    59    62    73  -0.56150  1.0 1.0
   64    59    62    73   2.19150 -1.0 2.0
   79    75    77    78   7.00000 -1.0 2.0
   79    75    77    82   7.00000 -1.0 2.0
   80    79    84    85   0.19450  1.0 3.0
   81    79    84    85   0.19450  1.0 3.0
   76    58    60    61   0.30150 -1.0 2.0
   76    58   -60    71   0.65300  1.0 1.0
   76    58   -60    71  -0.03850 -1.0 2.0
   76    58   -60    71   0.33900  1.0 3.0
   76    58    67    68   0.23400  1.0 3.0
   76    58    67    69   0.23400  1.0 3.0
   76    58    67    70   0.23400  1.0 3.0
   76    74    75    77  -0.51250  1.0 1.0
   76    74    75    77   1.23350 -1.0 2.0
   76    74    75    79   1.08500 -1.0 2.0
   67    58    60    61   0.30150 -1.0 2.0
   67    58    60    71   0.65300  1.0 1.0
   67    58    60    71  -0.03850 -1.0 2.0
   67    58    60    71   0.33900  1.0 3.0
   67    58    76    74  -0.46850  1.0 1.0
   67    58    76    74   0.09300 -1.0 2.0
   67    58    76    74  -0.12850  1.0 3.0
   46    42    44    45   0.30150 -1.0 2.0
   46    42    44    50   0.36750  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
   37    30    35    36  10.50000 -1.0 2.0
   42    50    44    45  10.50000 -1.0 2.0
   58    71    60    61  10.50000 -1.0 2.0
   60    72    71    74   1.10000 -1.0 2.0
   75    76    74    71   1.10000 -1.0 2.0
   74    79    75    77   1.10000 -1.0 2.0
   82    78    77    75   1.10000 -1.0 2.0
   56    62    59    64   1.10000 -1.0 2.0
   59    73    62    63  10.50000 -1.0 2.0
   65    66    64    59   1.10000 -1.0 2.0
END
