* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    152    244     454
    1     0 S   NP   _N1_     1    28.72591    95.20604   -22.52376
    2     1 S   H    _HN1     2     1.02948    80.89518    23.14072
    3     1 S   H    _H1_     3     1.02838    31.72762   169.08710
    4     1 S   H    _H2_     4     1.02788   100.48581   -83.89260
    5     1 S   CT   _CA1     5     1.50083   138.66116   133.95148
    6     5 S   HC   _HA1     6     1.09593   105.21574    78.37880
    7     5 S   CO3  _C1_     7     1.53720   112.14485   -41.61435
    8     7 S   O2Z  _O11     8     1.26342   115.12786   -53.33804
    9     7 S   O2Z  _O12     9     1.26238   114.84147   125.81989
   10     5 S   CT   _CB1    10     1.53084   107.39105  -164.09053
   11    10 S   HC   HB11    11     1.09828   109.14026   -52.88039
   12    10 S   HC   HB12    12     1.09812   110.59096    63.59640
   13    10 S   CT   _CG1    13     1.53002   112.63571  -174.01290
   14    13 S   HC   HG11    14     1.09598   110.44398   -65.55299
   15    13 S   HC   HG12    15     1.09663   109.97944    53.64497
   16    13 S   C    _CD1    16     1.51836   112.24221   173.81636
   17    16 S   O    _OE1    17     1.22735   123.27592    -1.72556
   18    16 S   N    _N2_    18     1.38634   111.68404   178.73746
   19    18 S   H    _HN2    19     1.01592   118.98393     0.52302
   20    18 S   CT1  _CA2    20     1.46217   123.32683   177.60428
   21    20 S   HC   _HA2    21     1.09741   109.33882    -7.04768
   22    20 S   C    _C2_    22     1.53447   108.31684  -122.38559
   23    22 S   O    _O2_    23     1.23033   122.39197  -147.58224
   24    20 S   CT   _CB2    32     1.53300   111.73294   115.07624
   25    24 S   HC   HB21    33     1.09597   110.16971    55.01132
   26    24 S   HC   HB22    34     1.09519   110.34573   174.22579
   27    22 S   N    _N3_    24     1.38371   113.49335    39.91458
   28    27 S   H    _HN3    25     1.01633   119.51407    -3.59967
   29    24 S   S    _SG2    35     1.82548   111.71618   -65.95855
   30    27 S   CT   _CA3    26     1.45287   123.13647   176.97612
   31    30 S   HC   HA31    27     1.09552   107.54039   -63.57909
   32    30 S   HC   HA32    28     1.09558   107.93253    52.82913
   33    29 S   CT   _C21    36     1.82616    98.75915   178.50944
   34    33 S   HC   _H3_    37     1.09548   107.83058   -54.14594
   35    33 S   HC   _H4_    38     1.09544   108.18970    62.00197
   36    30 S   CO3  _C3_    29     1.52937   114.13164   174.81129
   37    36 S   O2Z  _O31    30     1.26366   116.06014    -0.41449
   38    36 S   O2Z  _O32    31     1.26429   114.41073   179.63846
   39    33 S   CT   _C22    39     1.53718   113.77884  -176.16360
   40    39 S   HC   _H47    40     1.09924   108.52636   178.91538
   41    39 S   CO4  _C12    41     1.52393   110.58078    63.10920
   42    41 S   O    _O22    42     1.22344   125.22202  -111.95223
   43    39 S   CT   _C20    78     1.53194   112.89605   -62.27711
   44    43 S   HC   _H43    79     1.09496   110.67255   -45.77518
   45    43 S   HC   _H44    80     1.09466   112.48656    76.21211
   46    41 S   OS   _O26    43     1.36628   109.26058    67.45438
   47    43 S   OH   _O25    81     1.42479   109.05881  -163.85787
   48    47 S   HO   _H48    82     0.97262   107.01174  -178.86771
   49    46 S   CT   _C18    44     1.44279   117.11343  -175.86725
   50    49 S   HC   _H42    45     1.09671   110.10504   -37.83121
   51    49 S   CT   _C13    46     1.54381   108.06647    84.27801
   52    51 S   HC   _H35    47     1.09897   108.92532   -66.40967
   53    51 S   HC   _H36    48     1.10087   107.80783    46.52960
   54    49 S   CT   _C15    61     1.52115   108.19474  -158.67088
   55    54 S   HC   _H39    62     1.10130   108.93723   -55.39228
   56    51 S   CT   _C19    49     1.55842   115.51634   168.95696
   57    54 S   CM   _C5_    63     1.48664   122.67774    68.82031
   58    56 S   CT   _C14    50     1.54093   109.12791    72.24258
   59    58 S   HC   _H37    51     1.09460   112.66715   -51.60323
   60    58 S   HC   _H38    52     1.09716   110.94003    66.72590
   61    57 S   CO4  _C7_    64     1.48831   106.01224   153.95492
   62    61 S   O    _O21    65     1.21672   127.26906   164.56859
   63    57 S   CM   _C9_    67     1.33396   131.26506   -23.95458
   64    63 S   HC   _H30    68     1.08420   121.34001    -1.23527
   65    63 S   HC   _H31    69     1.08532   121.42060   178.81733
   66    56 S   CM   _C11    73     1.53149   105.87261  -172.22105
   67    66 S   HC   _H34    74     1.09028   115.23404   -66.13279
   68    58 S   OS   _O23    53     1.44339   113.82980  -173.18517
   69    81 S   OS   _O24    66     1.43434   114.63787  -174.47650
   70    66 S   CM   _C10    75     1.33888   128.69482   112.74354
   71    70 S   HC   _H32    76     1.08593   119.76296  -179.72024
   72    70 S   HC   _H33    77     1.08227   123.17984     0.01978
   73    68 S   CO4  _C6_    54     1.35372   124.80526    32.35470
   74    73 S   O    _O20    55     1.22713   120.73846   172.45920
   75    73 S   CM   _C4_    56     1.48167   116.80470    -8.71603
   76    56 S   CT   _C16    57     1.55835   111.36669   -46.67196
   77    76 S   HC   _H40    58     1.09968   109.20127   -69.53654
   78    75 S   CM   _C8_    70     1.34373   117.01096  -168.49648
   79    78 S   HC   _H28    71     1.08575   120.84507   178.87465
   80    78 S   HC   _H29    72     1.08524   122.73839    -1.21192
   81    76 S   CT   _C17    59     1.53847   110.67743    48.01631
   82    81 S   HC   _H41    60     1.10036   109.88459    65.75749
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   7   5   4   3
  11   5   4   2   1   1  10   7  10   3   5   3   2  10   1   1
  16   8  17   6   5  14   7  17   9  12   5   4   8   3   4   1
   1   9   4   5   5   3   1   1   8   3   7   6   3   3   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    43  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    46    43    44    45    47  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    46    49    43    44    45    47    48  
   41    42    46    43    44    45    47  
   42    46    49    50    51    54    43    44    45    47  
   46    49    43  
   44    45    47    48    46  
   45    47    48  
   47    48  
   49    50    51    52    53    56    81    54    55    57  
   48  
    0  
   50    51    52    53    56    58    76    81    82    54    55    57    61    69    63    66  
   51    52    53    56    81    54    55    57  
   52    53    56    58    59    60    68    75    76    77    81    54    55    57    66    67    70  
   53    56    58    76    54    66  
   56    58    76    54    66  
   55    57    61    62    69    63    64    65    56    75    76    77    81    82  
   57    61    69    63    76    81    82  
   58    59    60    68    73    75    76    77    81    82    69    78    66    67    70    71    72  
   61    62    69    63    64    65    76    81    82  
   59    60    68    73    74    75    76    77    81    66    67    70  
   60    68    73    76    66  
   68    73    76    66  
   62    69    63    64    65    76    81    82  
   69    63    81  
   64    65    69    81  
   65  
    0  
   67    70    71    72    68    75    76    77    81  
   70    71    72    76  
   73    74    75    76    78  
   75    76    77    81    82  
   71    72    76  
   72  
    0  
   74    75    76    77    81    78    79    80  
   75    76    78  
   76    77    81    82    78    79    80  
   77    81    82    78    79    80  
   81    82    78  
   79    80    81  
   80  
    0  
   82  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   47   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   60   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   61   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   69   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   70   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   75   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.4200   0.0150   0.030000   1.3810   1.2100   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    43   268.000  1.529
   41    42   570.000  1.229
   41    46   214.000  1.327
   46    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    54   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    56   268.000  1.529
   56    58   268.000  1.529
   56    76   268.000  1.529
   56    66   317.000  1.510
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    68   320.000  1.410
   68    73   214.000  1.327
   73    74   570.000  1.229
   73    75   320.000  1.462
   75    76   317.000  1.510
   75    78   549.000  1.340
   76    77   340.000  1.090
   76    81   268.000  1.529
   81    82   340.000  1.090
   81    54   268.000  1.529
   81    69   320.000  1.410
   54    55   340.000  1.090
   54    57   317.000  1.510
   57    61   320.000  1.462
   57    63   549.000  1.340
   61    62   570.000  1.229
   61    69   214.000  1.327
   63    64   340.000  1.080
   63    65   340.000  1.080
   78    79   340.000  1.080
   78    80   340.000  1.080
   66    67   340.000  1.080
   66    70   549.000  1.340
   70    71   340.000  1.080
   70    72   340.000  1.080
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    47   320.000  1.410
   47    48   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    43    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    46    81.00000  111.40000
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    47    50.00000  109.50000
   41    39    40    35.00000  109.50000
   41    46    49    83.00000  116.90000
   46    41    42    83.00000  123.40000
   46    49    50    35.00000  109.50000
   46    49    51    50.00000  109.50000
   46    49    54    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    56    58.35000  112.70000
   49    54    81    58.35000  112.70000
   49    54    55    37.50000  110.70000
   49    54    57    70.00000  112.02700
   51    49    50    37.50000  110.70000
   51    56    58    58.35000  112.70000
   51    56    76    58.35000  112.70000
   51    56    66    70.00000  112.02700
   53    51    52    33.00000  107.80000
   56    51    52    37.50000  110.70000
   56    51    53    37.50000  110.70000
   56    58    59    37.50000  110.70000
   56    58    60    37.50000  110.70000
   56    58    68    50.00000  109.50000
   56    76    75    70.00000  112.02700
   56    76    77    37.50000  110.70000
   56    76    81    58.35000  112.70000
   56    66    67    35.00000  117.00000
   56    66    70    70.00000  124.00000
   58    68    73    83.00000  116.90000
   60    58    59    33.00000  107.80000
   68    58    59    35.00000  109.50000
   68    58    60    35.00000  109.50000
   68    73    74    83.00000  123.40000
   68    73    75    90.00000  111.29400
   73    75    76    65.00000  116.34900
   73    75    78    65.00000  118.96000
   75    73    74    80.00000  123.72100
   75    76    77    35.00000  109.50000
   75    76    81    70.00000  112.02700
   75    78    79    35.00000  120.00000
   75    78    80    35.00000  120.00000
   76    56    58    58.35000  112.70000
   76    81    82    37.50000  110.70000
   76    81    54    58.35000  112.70000
   76    81    69    50.00000  109.50000
   81    76    77    37.50000  110.70000
   81    54    55    37.50000  110.70000
   81    54    57    70.00000  112.02700
   81    69    61    83.00000  116.90000
   54    49    50    37.50000  110.70000
   54    49    51    58.35000  112.70000
   54    81    82    37.50000  110.70000
   54    57    61    65.00000  116.34900
   54    57    63    70.00000  124.00000
   57    54    55    35.00000  109.50000
   57    61    62    80.00000  123.72100
   57    61    69    90.00000  111.29400
   57    63    64    35.00000  120.00000
   57    63    65    35.00000  120.00000
   69    81    82    35.00000  109.50000
   69    81    54    50.00000  109.50000
   69    61    62    83.00000  123.40000
   63    57    61    65.00000  118.96000
   65    63    64    35.00000  117.00000
   78    75    76    70.00000  124.00000
   80    78    79    35.00000  117.00000
   66    56    58    70.00000  112.02700
   66    56    76    70.00000  112.02700
   66    70    71    35.00000  120.00000
   66    70    72    35.00000  120.00000
   70    66    67    35.00000  120.00000
   72    70    71    35.00000  117.00000
   43    39    40    37.50000  110.70000
   43    39    41    63.00000  111.10000
   43    47    48    55.00000  108.50000
   45    43    44    33.00000  107.80000
   47    43    44    35.00000  109.50000
   47    43    45    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    46   0.36750  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    47   0.86500  1.0 1.0
   33    39    43    47  -0.17500 -1.0 2.0
   33    39    43    47   0.20800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    43   0.15000  1.0 3.0
   39    41    46    49   1.63150  1.0 1.0
   39    41    46    49   2.92000 -1.0 2.0
   39    43    47    48  -0.11600  1.0 1.0
   39    43    47    48  -0.09450 -1.0 2.0
   39    43    47    48   0.21250  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    46   0.00000  1.0 1.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    47   0.23400  1.0 3.0
   41    39    43    44  -0.11250  1.0 3.0
   41    39    43    45  -0.11250  1.0 3.0
   41    39    43    47  -0.09450  1.0 1.0
   41    39    43    47  -1.12950 -1.0 2.0
   41    39    43    47   0.54000  1.0 3.0
   41    46    49    50   0.08050  1.0 3.0
   41    46    49    51  -0.25900  1.0 1.0
   41    46    49    51  -0.47000 -1.0 2.0
   41    46    49    51   0.11750  1.0 3.0
   41    46    49    54  -0.25900  1.0 1.0
   41    46    49    54  -0.47000 -1.0 2.0
   41    46    49    54   0.11750  1.0 3.0
   42    41    46    49   3.00000 -1.0 2.0
   46    49    51    52   0.23400  1.0 3.0
   46    49    51    53   0.23400  1.0 3.0
   46    49    51    56   0.62750  1.0 1.0
   46    49    51    56  -0.30950 -1.0 2.0
   46    49    51    56   0.27300  1.0 3.0
   46    49    54    81   0.62750  1.0 1.0
   46    49    54    81  -0.30950 -1.0 2.0
   46    49    54    81   0.27300  1.0 3.0
   46    49    54    55   0.23400  1.0 3.0
   46    49    54    57   0.61850  1.0 1.0
   46    49    54    57  -0.22750 -1.0 2.0
   46    49    54    57   0.15300  1.0 3.0
   49    51    56    58   0.56750  1.0 1.0
   49    51    56    58  -0.07550 -1.0 2.0
   49    51    56    58   0.20000  1.0 3.0
   49    51    56    76   0.56750  1.0 1.0
   49    51    56    76  -0.07550 -1.0 2.0
   49    51    56    76   0.20000  1.0 3.0
   49    51    56    66   0.34400  1.0 1.0
   49    51    56    66   0.09450 -1.0 2.0
   49    51    56    66   0.11100  1.0 3.0
   49    54    57    61   0.09700  1.0 1.0
   49    54    57    61   0.15600 -1.0 2.0
   49    54    57    61  -0.50800  1.0 3.0
   49    54    57    63   0.09850  1.0 1.0
   49    54    57    63   0.15250 -1.0 2.0
   49    54    57    63  -0.50650  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.15000  1.0 3.0
   50    49    51    56   0.15000  1.0 3.0
   50    49    54    81   0.15000  1.0 3.0
   50    49    54    55   0.15000  1.0 3.0
   50    49    54    57   0.15000  1.0 3.0
   51    49    54    81   0.56750  1.0 1.0
   51    49    54    81  -0.07550 -1.0 2.0
   51    49    54    81   0.20000  1.0 3.0
   51    49    54    55   0.15000  1.0 3.0
   51    49    54    57   0.34400  1.0 1.0
   51    49    54    57   0.09450 -1.0 2.0
   51    49    54    57   0.11100  1.0 3.0
   51    56    58    59   0.15000  1.0 3.0
   51    56    58    60   0.15000  1.0 3.0
   51    56    58    68   0.62750  1.0 1.0
   51    56    58    68  -0.30950 -1.0 2.0
   51    56    58    68   0.27300  1.0 3.0
   51    56    76    75   0.34400  1.0 1.0
   51    56    76    75   0.09450 -1.0 2.0
   51    56    76    75   0.11100  1.0 3.0
   51    56    76    77   0.15000  1.0 3.0
   51    56   -76    81   0.56750  1.0 1.0
   51    56   -76    81  -0.07550 -1.0 2.0
   51    56   -76    81   0.20000  1.0 3.0
   51    56    66    67   0.00000  1.0 1.0
   51    56    66    70   0.09850  1.0 1.0
   51    56    66    70   0.15250 -1.0 2.0
   51    56    66    70  -0.50650  1.0 3.0
   52    51    56    58   0.15000  1.0 3.0
   52    51    56    76   0.15000  1.0 3.0
   52    51    56    66   0.15000  1.0 3.0
   53    51    56    58   0.15000  1.0 3.0
   53    51    56    76   0.15000  1.0 3.0
   53    51    56    66   0.15000  1.0 3.0
   56    58    68    73  -0.25900  1.0 1.0
   56    58    68    73  -0.47000 -1.0 2.0
   56    58    68    73   0.11750  1.0 3.0
   56    76    81    82   0.15000  1.0 3.0
   56    76    81    54   0.56750  1.0 1.0
   56    76    81    54  -0.07550 -1.0 2.0
   56    76    81    54   0.20000  1.0 3.0
   56    76    81    69   0.62750  1.0 1.0
   56    76    81    69  -0.30950 -1.0 2.0
   56    76    81    69   0.27300  1.0 3.0
   56    66    70    71   7.00000 -1.0 2.0
   56    66    70    72   7.00000 -1.0 2.0
   58    56    76    75   0.34400  1.0 1.0
   58    56    76    75   0.09450 -1.0 2.0
   58    56    76    75   0.11100  1.0 3.0
   58    56    76    77   0.15000  1.0 3.0
   58    56    76    81   0.56750  1.0 1.0
   58    56    76    81  -0.07550 -1.0 2.0
   58    56    76    81   0.20000  1.0 3.0
   58    56    66    67   0.00000  1.0 1.0
   58    56    66    70   0.09850  1.0 1.0
   58    56    66    70   0.15250 -1.0 2.0
   58    56    66    70  -0.50650  1.0 3.0
   58    68    73    74   3.00000 -1.0 2.0
   58    68   -73    75   2.00000 -1.0 2.0
   59    58    68    73   0.08050  1.0 3.0
   60    58    68    73   0.08050  1.0 3.0
   68    73    75    76  -0.15000  1.0 1.0
   68    73    75    76   0.89550 -1.0 2.0
   68    73    75    76  -0.06900  1.0 3.0
   68    73    75    78  -0.56150  1.0 1.0
   68    73    75    78   2.19150 -1.0 2.0
   73    75   -76    56   0.09700  1.0 1.0
   73    75   -76    56   0.15600 -1.0 2.0
   73    75   -76    56  -0.50800  1.0 3.0
   73    75    76    77   0.15000  1.0 3.0
   73    75    76    81   0.09700  1.0 1.0
   73    75    76    81   0.15600 -1.0 2.0
   73    75    76    81  -0.50800  1.0 3.0
   73    75    78    79   7.00000 -1.0 2.0
   73    75    78    80   7.00000 -1.0 2.0
   74    73    75    76  -0.64400  1.0 1.0
   74    73    75    76   0.26850 -1.0 2.0
   74    73    75    78   1.00000 -1.0 2.0
   75    76    81    82   0.15000  1.0 3.0
   75    76    81    54   0.34400  1.0 1.0
   75    76    81    54   0.09450 -1.0 2.0
   75    76    81    54   0.11100  1.0 3.0
   75    76    81    69   0.61850  1.0 1.0
   75    76    81    69  -0.22750 -1.0 2.0
   75    76    81    69   0.15300  1.0 3.0
   76    56    58    59   0.15000  1.0 3.0
   76    56    58    60   0.15000  1.0 3.0
   76    56   -58    68   0.62750  1.0 1.0
   76    56   -58    68  -0.30950 -1.0 2.0
   76    56   -58    68   0.27300  1.0 3.0
   76    56    66    67   0.00000  1.0 1.0
   76    56    66    70   0.09850  1.0 1.0
   76    56    66    70   0.15250 -1.0 2.0
   76    56    66    70  -0.50650  1.0 3.0
   76    75    78    79   7.00000 -1.0 2.0
   76    75    78    80   7.00000 -1.0 2.0
   76    81   -54    49   0.56750  1.0 1.0
   76    81   -54    49  -0.07550 -1.0 2.0
   76    81   -54    49   0.20000  1.0 3.0
   76    81    54    55   0.15000  1.0 3.0
   76    81    54    57   0.34400  1.0 1.0
   76    81    54    57   0.09450 -1.0 2.0
   76    81    54    57   0.11100  1.0 3.0
   76    81    69    61  -0.25900  1.0 1.0
   76    81    69    61  -0.47000 -1.0 2.0
   76    81    69    61   0.11750  1.0 3.0
   77    76    81    82   0.15000  1.0 3.0
   77    76    81    54   0.15000  1.0 3.0
   77    76    81    69   0.23400  1.0 3.0
   81    54   -57    61   0.09700  1.0 1.0
   81    54   -57    61   0.15600 -1.0 2.0
   81    54   -57    61  -0.50800  1.0 3.0
   81    54    57    63   0.09850  1.0 1.0
   81    54    57    63   0.15250 -1.0 2.0
   81    54    57    63  -0.50650  1.0 3.0
   82    81    54    49   0.15000  1.0 3.0
   82    81    54    55   0.15000  1.0 3.0
   82    81    54    57   0.15000  1.0 3.0
   82    81    69    61   0.08050  1.0 3.0
   54    49    51    52   0.15000  1.0 3.0
   54    49    51    53   0.15000  1.0 3.0
   54    49   -51    56   0.56750  1.0 1.0
   54    49   -51    56  -0.07550 -1.0 2.0
   54    49   -51    56   0.20000  1.0 3.0
   54    81   -69    61  -0.25900  1.0 1.0
   54    81   -69    61  -0.47000 -1.0 2.0
   54    81   -69    61   0.11750  1.0 3.0
   54    57    61    62  -0.64400  1.0 1.0
   54    57    61    62   0.26850 -1.0 2.0
   54    57   -61    69  -0.15000  1.0 1.0
   54    57   -61    69   0.89550 -1.0 2.0
   54    57   -61    69  -0.06900  1.0 3.0
   54    57    63    64   7.00000 -1.0 2.0
   54    57    63    65   7.00000 -1.0 2.0
   55    54    57    61   0.15000  1.0 3.0
   55    54    57    63   0.00000  1.0 1.0
   57    61   -69    81   2.00000 -1.0 2.0
   61    57    63    64   7.00000 -1.0 2.0
   61    57    63    65   7.00000 -1.0 2.0
   62    61    69    81   3.00000 -1.0 2.0
   69    81    54    49   0.62750  1.0 1.0
   69    81    54    49  -0.30950 -1.0 2.0
   69    81    54    49   0.27300  1.0 3.0
   69    81    54    55   0.23400  1.0 3.0
   69    81   -54    57   0.61850  1.0 1.0
   69    81   -54    57  -0.22750 -1.0 2.0
   69    81   -54    57   0.15300  1.0 3.0
   63    57    61    62   1.00000 -1.0 2.0
   63    57    61    69  -0.56150  1.0 1.0
   63    57    61    69   2.19150 -1.0 2.0
   78    75    76    56   0.09850  1.0 1.0
   78    75    76    56   0.15250 -1.0 2.0
   78    75    76    56  -0.50650  1.0 3.0
   78    75    76    77   0.00000  1.0 1.0
   78    75    76    81   0.09850  1.0 1.0
   78    75    76    81   0.15250 -1.0 2.0
   78    75    76    81  -0.50650  1.0 3.0
   66    56    58    59   0.15000  1.0 3.0
   66    56    58    60   0.15000  1.0 3.0
   66    56    58    68   0.61850  1.0 1.0
   66    56    58    68  -0.22750 -1.0 2.0
   66    56    58    68   0.15300  1.0 3.0
   66    56    76    75   0.31000  1.0 1.0
   66    56    76    75   0.14700 -1.0 2.0
   66    56    76    75   0.07550  1.0 3.0
   66    56    76    77   0.15000  1.0 3.0
   66    56    76    81   0.34400  1.0 1.0
   66    56    76    81   0.09450 -1.0 2.0
   66    56    76    81   0.11100  1.0 3.0
   67    66    70    71   7.00000 -1.0 2.0
   67    66    70    72   7.00000 -1.0 2.0
   43    39    41    42   0.30150 -1.0 2.0
   43    39    41    46   0.36750  1.0 3.0
   44    43    47    48   0.19450  1.0 3.0
   45    43    47    48   0.19450  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
   38    30    36    37  10.50000 -1.0 2.0
   39    46    41    42  10.50000 -1.0 2.0
   68    75    73    74  10.50000 -1.0 2.0
   73    76    75    78   1.10000 -1.0 2.0
   54    61    57    63   1.10000 -1.0 2.0
   57    69    61    62  10.50000 -1.0 2.0
   64    65    63    57   1.10000 -1.0 2.0
   79    80    78    75   1.10000 -1.0 2.0
   56    67    66    70  15.00000 -1.0 2.0
   71    72    70    66  15.00000 -1.0 2.0
END
