* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    159    258     475
    1     0 S   NP   _N1_     1    28.72086    96.47352   -21.27129
    2     1 S   H    _HN1     2     1.02954    79.05218    29.66411
    3     1 S   H    _H1_     3     1.02830    41.77406   161.34487
    4     1 S   H    _H2_     4     1.02779    88.56487   -79.35412
    5     1 S   CT   _CA1     5     1.50129   151.44468   142.41600
    6     5 S   HC   _HA1     6     1.09570   105.20879    72.53711
    7     5 S   CO3  _C1_     7     1.53805   112.39020   -47.68339
    8     7 S   O2Z  _O11     8     1.26368   114.98667   -42.25531
    9     7 S   O2Z  _O12     9     1.26234   114.95738   136.82442
   10     5 S   CT   _CB1    10     1.53082   107.41293  -169.47129
   11    10 S   HC   HB11    11     1.09821   109.39748   -49.32504
   12    10 S   HC   HB12    12     1.09819   110.42975    67.30239
   13    10 S   CT   _CG1    13     1.52959   112.61068  -170.36483
   14    13 S   HC   HG11    14     1.09541   110.49563   -63.10083
   15    13 S   HC   HG12    15     1.09660   109.97885    56.02271
   16    13 S   C    _CD1    16     1.51808   112.33049   176.19883
   17    16 S   O    _OE1    17     1.22721   123.31148    -4.71576
   18    16 S   N    _N2_    18     1.38585   111.55454   175.86933
   19    18 S   H    _HN2    19     1.01593   118.93053     0.65968
   20    18 S   CT1  _CA2    20     1.46249   123.53864   178.83098
   21    20 S   HC   _HA2    21     1.09735   109.42166    -7.65719
   22    20 S   C    _C2_    22     1.53438   108.25937  -123.09838
   23    22 S   O    _O2_    23     1.23028   122.45893  -147.60265
   24    20 S   CT   _CB2    32     1.53343   111.34408   114.53268
   25    24 S   HC   HB21    33     1.09572   109.62265    53.66431
   26    24 S   HC   HB22    34     1.09387   110.43117   172.56447
   27    22 S   N    _N3_    24     1.38395   113.46176    39.91986
   28    27 S   H    _HN3    25     1.01635   119.48272    -3.67530
   29    24 S   S    _SG2    35     1.82914   111.19708   -67.29037
   30    27 S   CT   _CA3    26     1.45283   123.12550   176.93541
   31    30 S   HC   HA31    27     1.09552   107.53072   -63.64998
   32    30 S   HC   HA32    28     1.09559   107.93859    52.75266
   33    29 S   CT   _C13    36     1.85712    99.95110   166.27675
   34    33 S   HC   _H3_    37     1.10053   102.18176   -37.77728
   35    30 S   CO3  _C3_    29     1.52931   114.14642   174.72864
   36    35 S   O2Z  _O31    30     1.26364   116.06720    -0.88027
   37    35 S   O2Z  _O32    31     1.26432   114.40778   179.17980
   38    33 S   CT   _C12    38     1.55854   113.20346    75.37681
   39    38 S   HC   _H32    39     1.09866   106.25563  -120.54066
   40    33 S   CT   _C17    59     1.58747   115.06911  -152.30712
   41    40 S   OM   _O20    60     1.32819   107.50458   157.89719
   42    38 S   CT   _C11    40     1.51982   115.31739   118.29002
   43    42 S   HC   _H31    41     1.09990   109.50063    81.16081
   44    42 S   CT   _C15    42     1.53432   102.66525  -163.53857
   45    44 S   CM   _C6_    43     1.50568   113.06913   156.51848
   46    45 S   HC   _H28    44     1.08744   118.06803   178.26258
   47    44 S   CO4  _C9_    75     1.51862   100.41253    33.94219
   48    47 S   O    _O22    76     1.22145   126.39835   160.05529
   49    44 S   CT   _C18    78     1.53901   112.21884   -80.36928
   50    49 S   HC   _H35    79     1.09524   112.49287    59.06269
   51    49 S   HC   _H36    80     1.09619   111.20340   -61.92189
   52    49 S   HC   _H37    81     1.09718   111.06657   178.11914
   53    45 S   CM   _C5_    45     1.34218   123.10575     1.65102
   54    53 S   HC   _H27    46     1.08616   119.47753   176.19697
   55    38 S   OS   _O24    77     1.43865   116.25131    -3.20699
   56    53 S   CT   _C10    47     1.50736   122.87625    -6.15517
   57    56 S   HC   _H29    48     1.09736   108.76643    99.44557
   58    56 S   HC   _H30    49     1.09705   107.54448  -145.18364
   59    42 S   CT   _C16    50     1.56368   113.47932   -39.23562
   60    59 S   CM   _C7_    51     1.54445   108.41159    60.61753
   61    59 S   CT   _C19    71     1.55492   115.90399   -59.59439
   62    61 S   HC   _H38    72     1.09357   113.22636   -59.52247
   63    61 S   HC   _H39    73     1.09764   110.67311  -178.52887
   64    61 S   HC   _H40    74     1.08706   113.32815    62.14671
   65    60 S   CM   _C4_    52     1.34829   121.43113   154.59158
   66    65 S   HC   _H26    53     1.08351   122.02553    -1.01143
   67    65 S   CO4  _C8_    54     1.47325   122.79897  -177.54258
   68    67 S   O    _O21    55     1.22646   120.62543   166.04400
   69    67 S   OS   _O23    56     1.35351   116.90956   -13.26043
   70    69 S   CT   _C14    57     1.45411   119.76500   -14.64926
   71    70 S   HC   _H34    58     1.09977   104.04337   -67.49536
   72    70 S   CT   _C22    61     1.56200   108.05923   179.93744
   73    72 S   HC   _H47    62     1.09481   109.71960  -173.74386
   74    72 S   CT   _C20    63     1.53312   114.84631   -52.15053
   75    74 S   HC   _H41    64     1.09468   111.91347    54.20063
   76    74 S   HC   _H42    65     1.09245   111.81253   -67.75977
   77    74 S   HC   _H43    66     1.09612   110.49903   173.92330
   78    72 S   CT   _C21    67     1.53825   109.41876    69.45444
   79    78 S   HC   _H44    68     1.09512   111.59619   -63.28250
   80    78 S   HC   _H45    69     1.09534   110.74544   176.48253
   81    78 S   HC   _H46    70     1.09519   110.88342    57.32744
  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   8   2   1   1  16   7  17   7  22   9  15  14   5   8   2
   6   2   1   1   7   4   1   9   4   3   9  12   4   2   1   1
   5   3   5   2   6  11   4   9   8   7   3   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    60    70    40    41    55  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    44    59    60    65    69    70    71    40    41    72    47    55  
   38    39    42    60    70    40    41    55  
   36    37  
   37  
    0  
   39    42    43    44    45    56    59    60    70    40    41    61    47    48    55    49  
   42    43    44    59    40    47    55  
   41    72    73    74    78    61    55    42    56    59    60    65    66    67    69    70    71  
   72    59    60    65    69    70    71  
   43    44    45    46    53    56    57    58    59    60    65    61    62    63    64    47    48    55    49    50    51    52  
   44    45    56    59    60    61    47    55    49  
   45    46    53    54    56    59    60    61    47    48    55    49    50    51    52  
   46    53    54    56    57    58    59    47    48    55    49    50    51    52  
   53    54    56    47    49  
   48    55    49    50    51    52    53    59  
   55    49  
   50    51    52    53    55    59  
   51    52  
   52  
    0  
   54    56    57    58    59    60    61  
   56    57    58    59  
   59  
   57    58    59    60    65    61    62    63    64  
   58    59    60    61  
   59    60    61  
   60    65    66    67    70    61    62    63    64  
   65    66    67    68    69    70    71    72    61    62    63    64  
   62    63    64    65  
   63    64  
   64  
    0  
   66    67    68    69    70  
   67    68    69  
   68    69    70    71    72  
   69    70  
   70    71    72    73    74    78  
   71    72    73    74    75    76    77    78    79    80    81  
   72    73    74    78  
   73    74    75    76    77    78    79    80    81  
   74    75    76    77    78    79    80    81  
   75    76    77    78    79    80    81  
   76    77    78  
   77    78  
   78  
   79    80    81  
   80    81  
   81  
    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   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   40   4.2000   0.3000  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   41   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   49   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   54   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   55   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   60   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   68   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   69   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   70   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   72   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   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    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    40   268.000  1.529
   38    39   340.000  1.090
   38    42   268.000  1.529
   38    55   320.000  1.410
   42    43   340.000  1.090
   42    44   268.000  1.529
   42    59   268.000  1.529
   44    45   317.000  1.510
   44    47   317.000  1.522
   44    49   268.000  1.529
   45    46   340.000  1.080
   45    53   549.000  1.340
   53    54   340.000  1.080
   53    56   317.000  1.510
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   268.000  1.529
   59    60   317.000  1.510
   59    61   268.000  1.529
   60    65   549.000  1.340
   60    40   317.000  1.510
   65    66   340.000  1.080
   65    67   320.000  1.462
   67    68   570.000  1.229
   67    69   214.000  1.327
   69    70   320.000  1.410
   70    71   340.000  1.090
   70    40   268.000  1.529
   70    72   268.000  1.529
   40    41   570.000  1.307
   72    73   340.000  1.090
   72    74   268.000  1.529
   72    78   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   47    48   570.000  1.229
   47    55   214.000  1.327
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   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    40    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    42    58.35000  112.70000
   33    38    55    50.00000  109.50000
   33    40    60    70.00000  112.02700
   33    40    70    58.35000  112.70000
   33    40    41    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    42    43    37.50000  110.70000
   38    42    44    58.35000  112.70000
   38    42    59    58.35000  112.70000
   38    55    47    83.00000  116.90000
   42    38    39    37.50000  110.70000
   42    44    45    70.00000  112.02700
   42    44    47    63.00000  111.10000
   42    44    49    58.35000  112.70000
   42    59    56    58.35000  112.70000
   42    59    60    70.00000  112.02700
   42    59    61    58.35000  112.70000
   44    42    43    37.50000  110.70000
   44    45    46    35.00000  117.00000
   44    45    53    70.00000  124.00000
   44    47    48    80.00000  120.40000
   44    47    55    81.00000  111.40000
   44    49    50    37.50000  110.70000
   44    49    51    37.50000  110.70000
   44    49    52    37.50000  110.70000
   45    53    54    35.00000  120.00000
   45    53    56    70.00000  124.00000
   53    45    46    35.00000  120.00000
   53    56    57    35.00000  109.50000
   53    56    58    35.00000  109.50000
   53    56    59    70.00000  112.02700
   56    53    54    35.00000  117.00000
   56    59    60    70.00000  112.02700
   56    59    61    58.35000  112.70000
   58    56    57    33.00000  107.80000
   59    42    43    37.50000  110.70000
   59    42    44    58.35000  112.70000
   59    56    57    37.50000  110.70000
   59    56    58    37.50000  110.70000
   59    60    65    70.00000  124.00000
   59    60    40    65.00000  117.92700
   59    61    62    37.50000  110.70000
   59    61    63    37.50000  110.70000
   59    61    64    37.50000  110.70000
   60    65    66    35.00000  120.00000
   60    65    67    65.00000  118.96000
   60    40    70    70.00000  112.02700
   60    40    41    85.00000  110.90400
   65    67    68    80.00000  123.72100
   65    67    69    90.00000  111.29400
   67    65    66    40.00000  117.72500
   67    69    70    83.00000  116.90000
   69    67    68    83.00000  123.40000
   69    70    71    35.00000  109.50000
   69    70    40    50.00000  109.50000
   69    70    72    50.00000  109.50000
   70    40    41    50.00000  109.50000
   70    72    73    37.50000  110.70000
   70    72    74    58.35000  112.70000
   70    72    78    58.35000  112.70000
   40    33    34    37.50000  110.70000
   40    33    38    58.35000  112.70000
   40    60    65    70.00000  124.00000
   40    70    71    37.50000  110.70000
   72    70    71    37.50000  110.70000
   72    70    40    58.35000  112.70000
   72    74    75    37.50000  110.70000
   72    74    76    37.50000  110.70000
   72    74    77    37.50000  110.70000
   72    78    79    37.50000  110.70000
   72    78    80    37.50000  110.70000
   72    78    81    37.50000  110.70000
   74    72    73    37.50000  110.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   78    72    73    37.50000  110.70000
   78    72    74    58.35000  112.70000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   61    59    60    70.00000  112.02700
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   47    44    45    70.00000  109.06800
   55    38    39    35.00000  109.50000
   55    38    42    50.00000  109.50000
   55    47    48    83.00000  123.40000
   49    44    45    70.00000  112.02700
   49    44    47    63.00000  111.10000
   51    49    50    33.00000  107.80000
   52    49    50    33.00000  107.80000
   52    49    51    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    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    38    55   0.56750  1.0 1.0
   29    33    38    55  -0.07550 -1.0 2.0
   29    33    38    55   0.20000  1.0 3.0
   29    33    40    60   0.56750  1.0 1.0
   29    33    40    60  -0.07550 -1.0 2.0
   29    33    40    60   0.20000  1.0 3.0
   29    33    40    70   0.44750  1.0 1.0
   29    33    40    70  -0.17800 -1.0 2.0
   29    33    40    70   0.20200  1.0 3.0
   29    33    40    41   0.56750  1.0 1.0
   29    33    40    41  -0.07550 -1.0 2.0
   29    33    40    41   0.20000  1.0 3.0
   33    38    42    43   0.15000  1.0 3.0
   33    38    42    44   0.56750  1.0 1.0
   33    38    42    44  -0.07550 -1.0 2.0
   33    38    42    44   0.20000  1.0 3.0
   33    38    42    59   0.56750  1.0 1.0
   33    38    42    59  -0.07550 -1.0 2.0
   33    38    42    59   0.20000  1.0 3.0
   33    38    55    47  -0.25900  1.0 1.0
   33    38    55    47  -0.47000 -1.0 2.0
   33    38    55    47   0.11750  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    38    55   0.23400  1.0 3.0
   34    33    40    60   0.15000  1.0 3.0
   34    33    40    70   0.15000  1.0 3.0
   34    33    40    41   0.23400  1.0 3.0
   38    33    40    60   0.34400  1.0 1.0
   38    33    40    60   0.09450 -1.0 2.0
   38    33    40    60   0.11100  1.0 3.0
   38    33    40    70   0.56750  1.0 1.0
   38    33    40    70  -0.07550 -1.0 2.0
   38    33    40    70   0.20000  1.0 3.0
   38    33    40    41   0.62750  1.0 1.0
   38    33    40    41  -0.30950 -1.0 2.0
   38    33    40    41   0.27300  1.0 3.0
   38    42    44    45   0.34400  1.0 1.0
   38    42    44    45   0.09450 -1.0 2.0
   38    42    44    45   0.11100  1.0 3.0
   38    42   -44    47  -0.95700  1.0 1.0
   38    42   -44    47  -0.18200 -1.0 2.0
   38    42   -44    47   0.29450  1.0 3.0
   38    42    44    49   0.56750  1.0 1.0
   38    42    44    49  -0.07550 -1.0 2.0
   38    42    44    49   0.20000  1.0 3.0
   38    42    59    56   0.56750  1.0 1.0
   38    42    59    56  -0.07550 -1.0 2.0
   38    42    59    56   0.20000  1.0 3.0
   38    42   -59    60   0.34400  1.0 1.0
   38    42   -59    60   0.09450 -1.0 2.0
   38    42   -59    60   0.11100  1.0 3.0
   38    42    59    61   0.56750  1.0 1.0
   38    42    59    61  -0.07550 -1.0 2.0
   38    42    59    61   0.20000  1.0 3.0
   39    38    42    43   0.15000  1.0 3.0
   39    38    42    44   0.15000  1.0 3.0
   39    38    42    59   0.15000  1.0 3.0
   39    38    55    47   0.08050  1.0 3.0
   42    38   -55    47  -0.25900  1.0 1.0
   42    38   -55    47  -0.47000 -1.0 2.0
   42    38   -55    47   0.11750  1.0 3.0
   42    44    45    46   0.00000  1.0 1.0
   42    44    45    53   0.09850  1.0 1.0
   42    44    45    53   0.15250 -1.0 2.0
   42    44    45    53  -0.50650  1.0 3.0
   42    44    47    48   0.30150 -1.0 2.0
   42    44   -47    55   0.36750  1.0 3.0
   42    44    49    50   0.15000  1.0 3.0
   42    44    49    51   0.15000  1.0 3.0
   42    44    49    52   0.15000  1.0 3.0
   42    59    60    65   0.09850  1.0 1.0
   42    59    60    65   0.15250 -1.0 2.0
   42    59    60    65  -0.50650  1.0 3.0
   42    59    60    40   0.46850  1.0 1.0
   42    59    60    40   0.08550 -1.0 2.0
   42    59    60    40   0.09800  1.0 3.0
   42    59    61    62   0.15000  1.0 3.0
   42    59    61    63   0.15000  1.0 3.0
   42    59    61    64   0.15000  1.0 3.0
   43    42    44    45   0.15000  1.0 3.0
   43    42    44    47  -0.11250  1.0 3.0
   43    42    44    49   0.15000  1.0 3.0
   43    42    59    56   0.15000  1.0 3.0
   43    42    59    60   0.15000  1.0 3.0
   43    42    59    61   0.15000  1.0 3.0
   44    42    59    56   0.56750  1.0 1.0
   44    42    59    56  -0.07550 -1.0 2.0
   44    42    59    56   0.20000  1.0 3.0
   44    42    59    60   0.34400  1.0 1.0
   44    42    59    60   0.09450 -1.0 2.0
   44    42    59    60   0.11100  1.0 3.0
   44    42    59    61   0.56750  1.0 1.0
   44    42    59    61  -0.07550 -1.0 2.0
   44    42    59    61   0.20000  1.0 3.0
   44    45    53    54   7.00000 -1.0 2.0
   44    45   -53    56   7.00000 -1.0 2.0
   44    47   -55    38   1.63150  1.0 1.0
   44    47   -55    38   2.92000 -1.0 2.0
   45    44    47    48   0.30150 -1.0 2.0
   45    44    47    55   0.40000  1.0 3.0
   45    44    49    50   0.15000  1.0 3.0
   45    44    49    51   0.15000  1.0 3.0
   45    44    49    52   0.15000  1.0 3.0
   45    53    56    57   0.00000  1.0 1.0
   45    53    56    58   0.00000  1.0 1.0
   45    53    56    59   0.09850  1.0 1.0
   45    53    56    59   0.15250 -1.0 2.0
   45    53    56    59  -0.50650  1.0 3.0
   46    45    53    54   7.00000 -1.0 2.0
   46    45    53    56   7.00000 -1.0 2.0
   53    56   -59    42   0.34400  1.0 1.0
   53    56   -59    42   0.09450 -1.0 2.0
   53    56   -59    42   0.11100  1.0 3.0
   53    56    59    60   0.31000  1.0 1.0
   53    56    59    60   0.14700 -1.0 2.0
   53    56    59    60   0.07550  1.0 3.0
   53    56    59    61   0.34400  1.0 1.0
   53    56    59    61   0.09450 -1.0 2.0
   53    56    59    61   0.11100  1.0 3.0
   54    53    56    57   0.33100  1.0 3.0
   54    53    56    58   0.33100  1.0 3.0
   54    53    56    59   0.00000  1.0 1.0
   56    59    60    65   0.09850  1.0 1.0
   56    59    60    65   0.15250 -1.0 2.0
   56    59    60    65  -0.50650  1.0 3.0
   56    59    60    40   0.46850  1.0 1.0
   56    59    60    40   0.08550 -1.0 2.0
   56    59    60    40   0.09800  1.0 3.0
   56    59    61    62   0.15000  1.0 3.0
   56    59    61    63   0.15000  1.0 3.0
   56    59    61    64   0.15000  1.0 3.0
   57    56    59    42   0.15000  1.0 3.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    59    61   0.15000  1.0 3.0
   58    56    59    42   0.15000  1.0 3.0
   58    56    59    60   0.15000  1.0 3.0
   58    56    59    61   0.15000  1.0 3.0
   59    42   -44    45   0.34400  1.0 1.0
   59    42   -44    45   0.09450 -1.0 2.0
   59    42   -44    45   0.11100  1.0 3.0
   59    42    44    47  -0.95700  1.0 1.0
   59    42    44    47  -0.18200 -1.0 2.0
   59    42    44    47   0.29450  1.0 3.0
   59    42    44    49   0.56750  1.0 1.0
   59    42    44    49  -0.07550 -1.0 2.0
   59    42    44    49   0.20000  1.0 3.0
   59    60    65    66   7.00000 -1.0 2.0
   59    60    65    67   7.00000 -1.0 2.0
   59    60   -40    33   0.46850  1.0 1.0
   59    60   -40    33   0.08550 -1.0 2.0
   59    60   -40    33   0.09800  1.0 3.0
   59    60    40    70   0.46850  1.0 1.0
   59    60    40    70   0.08550 -1.0 2.0
   59    60    40    70   0.09800  1.0 3.0
   59    60    40    41   0.09700  1.0 1.0
   59    60    40    41   0.15600 -1.0 2.0
   59    60    40    41  -0.50800  1.0 3.0
   60    59    61    62   0.15000  1.0 3.0
   60    59    61    63   0.15000  1.0 3.0
   60    59    61    64   0.15000  1.0 3.0
   60    65    67    68   1.00000 -1.0 2.0
   60    65    67    69  -0.56150  1.0 1.0
   60    65    67    69   2.19150 -1.0 2.0
   65    60    40    33   0.09850  1.0 1.0
   65    60    40    33   0.15250 -1.0 2.0
   65    60    40    33  -0.50650  1.0 3.0
   65    60    40    70   0.09850  1.0 1.0
   65    60    40    70   0.15250 -1.0 2.0
   65    60    40    70  -0.50650  1.0 3.0
   65    60    40    41   0.39000  1.0 1.0
   65    60    40    41  -0.05800 -1.0 2.0
   65    60    40    41  -0.55150  1.0 3.0
   65    67   -69    70   2.00000 -1.0 2.0
   66    65    67    68   0.00000  1.0 1.0
   66    65    67    69   1.63100 -1.0 2.0
   67    69    70    71   0.08050  1.0 3.0
   67    69    70    40  -0.25900  1.0 1.0
   67    69    70    40  -0.47000 -1.0 2.0
   67    69    70    40   0.11750  1.0 3.0
   67    69    70    72  -0.25900  1.0 1.0
   67    69    70    72  -0.47000 -1.0 2.0
   67    69    70    72   0.11750  1.0 3.0
   68    67    69    70   3.00000 -1.0 2.0
   69    70    40    33   0.62750  1.0 1.0
   69    70    40    33  -0.30950 -1.0 2.0
   69    70    40    33   0.27300  1.0 3.0
   69    70   -40    60   0.61850  1.0 1.0
   69    70   -40    60  -0.22750 -1.0 2.0
   69    70   -40    60   0.15300  1.0 3.0
   69    70    40    41   1.11900  1.0 1.0
   69    70    40    41  -1.16350 -1.0 2.0
   69    70    40    41  -0.34150  1.0 3.0
   69    70    72    73   0.23400  1.0 3.0
   69    70    72    74   0.62750  1.0 1.0
   69    70    72    74  -0.30950 -1.0 2.0
   69    70    72    74   0.27300  1.0 3.0
   69    70    72    78   0.62750  1.0 1.0
   69    70    72    78  -0.30950 -1.0 2.0
   69    70    72    78   0.27300  1.0 3.0
   70    72    74    75   0.15000  1.0 3.0
   70    72    74    76   0.15000  1.0 3.0
   70    72    74    77   0.15000  1.0 3.0
   70    72    78    79   0.15000  1.0 3.0
   70    72    78    80   0.15000  1.0 3.0
   70    72    78    81   0.15000  1.0 3.0
   71    70    40    33   0.15000  1.0 3.0
   71    70    40    60   0.15000  1.0 3.0
   71    70    40    41   0.23400  1.0 3.0
   71    70    72    73   0.15000  1.0 3.0
   71    70    72    74   0.15000  1.0 3.0
   71    70    72    78   0.15000  1.0 3.0
   40    33    38    39   0.15000  1.0 3.0
   40    33   -38    42   0.56750  1.0 1.0
   40    33   -38    42  -0.07550 -1.0 2.0
   40    33   -38    42   0.20000  1.0 3.0
   40    33    38    55   0.62750  1.0 1.0
   40    33    38    55  -0.30950 -1.0 2.0
   40    33    38    55   0.27300  1.0 3.0
   40    60    65    66   7.00000 -1.0 2.0
   40    60   -65    67   7.00000 -1.0 2.0
   40    70    72    73   0.15000  1.0 3.0
   40    70    72    74   0.56750  1.0 1.0
   40    70    72    74  -0.07550 -1.0 2.0
   40    70    72    74   0.20000  1.0 3.0
   40    70    72    78   0.56750  1.0 1.0
   40    70    72    78  -0.07550 -1.0 2.0
   40    70    72    78   0.20000  1.0 3.0
   72    70    40    33   0.56750  1.0 1.0
   72    70    40    33  -0.07550 -1.0 2.0
   72    70    40    33   0.20000  1.0 3.0
   72    70    40    60   0.34400  1.0 1.0
   72    70    40    60   0.09450 -1.0 2.0
   72    70    40    60   0.11100  1.0 3.0
   72    70    40    41   0.62750  1.0 1.0
   72    70    40    41  -0.30950 -1.0 2.0
   72    70    40    41   0.27300  1.0 3.0
   73    72    74    75   0.15000  1.0 3.0
   73    72    74    76   0.15000  1.0 3.0
   73    72    74    77   0.15000  1.0 3.0
   73    72    78    79   0.15000  1.0 3.0
   73    72    78    80   0.15000  1.0 3.0
   73    72    78    81   0.15000  1.0 3.0
   74    72    78    79   0.15000  1.0 3.0
   74    72    78    80   0.15000  1.0 3.0
   74    72    78    81   0.15000  1.0 3.0
   78    72    74    75   0.15000  1.0 3.0
   78    72    74    76   0.15000  1.0 3.0
   78    72    74    77   0.15000  1.0 3.0
   61    59    60    65   0.09850  1.0 1.0
   61    59    60    65   0.15250 -1.0 2.0
   61    59    60    65  -0.50650  1.0 3.0
   61    59    60    40   0.46850  1.0 1.0
   61    59    60    40   0.08550 -1.0 2.0
   61    59    60    40   0.09800  1.0 3.0
   47    44    45    46   0.00000  1.0 1.0
   47    44    45    53  -0.51250  1.0 1.0
   47    44    45    53  -0.88800 -1.0 2.0
   47    44    45    53   0.08850  1.0 3.0
   47    44    49    50  -0.11250  1.0 3.0
   47    44    49    51  -0.11250  1.0 3.0
   47    44    49    52  -0.11250  1.0 3.0
   48    47    55    38   3.00000 -1.0 2.0
   55    38    42    43   0.23400  1.0 3.0
   55    38   -42    44   0.62750  1.0 1.0
   55    38   -42    44  -0.30950 -1.0 2.0
   55    38   -42    44   0.27300  1.0 3.0
   55    38    42    59   0.62750  1.0 1.0
   55    38    42    59  -0.30950 -1.0 2.0
   55    38    42    59   0.27300  1.0 3.0
   49    44    45    46   0.00000  1.0 1.0
   49    44    45    53   0.09850  1.0 1.0
   49    44    45    53   0.15250 -1.0 2.0
   49    44    45    53  -0.50650  1.0 3.0
   49    44    47    48   0.30150 -1.0 2.0
   49    44    47    55   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
   44    46    45    53   1.10000 -1.0 2.0
   56    54    53    45   1.10000 -1.0 2.0
   59    40    60    65   1.10000 -1.0 2.0
   67    66    65    60   1.10000 -1.0 2.0
   65    69    67    68  10.50000 -1.0 2.0
   44    55    47    48  10.50000 -1.0 2.0
END
