* LIGAND DATABASE FILE (OPLS2005)
*
001      91    92    166    244     487
    1     0 S   NP   _N1_     1    28.95630    93.34134   -25.61683
    2     1 S   H    _HN1     2     1.02949    85.78115    15.73715
    3     1 S   H    _H1_     3     1.02829    21.35189  -160.33721
    4     1 S   H    _H2_     4     1.02785   117.51096   -92.78033
    5     1 S   CT   _CA1     5     1.50114   118.73544   126.73819
    6     5 S   HC   _HA1     6     1.09573   105.19941    81.08927
    7     5 S   CO3  _C1_     7     1.53781   112.42394   -39.14932
    8     7 S   O2Z  _O11     8     1.26371   115.00140   -43.27748
    9     7 S   O2Z  _O12     9     1.26235   114.94806   135.81699
   10     5 S   CT   _CB1    10     1.53080   107.42467  -160.93837
   11    10 S   HC   HB11    11     1.09833   109.36814   -49.79227
   12    10 S   HC   HB12    12     1.09812   110.45162    66.80893
   13    10 S   CT   _CG1    13     1.52998   112.61316  -170.77035
   14    13 S   HC   HG11    14     1.09585   110.62872   -65.52854
   15    13 S   HC   HG12    15     1.09669   109.79520    53.70605
   16    13 S   C    _CD1    16     1.51807   112.20788   174.15591
   17    16 S   O    _OE1    17     1.22740   123.26477     6.76724
   18    16 S   N    _N2_    18     1.38635   111.66756  -173.33670
   19    18 S   H    _HN2    19     1.01590   119.02421     1.45978
   20    18 S   CT1  _CA2    20     1.46227   123.41746   177.83771
   21    20 S   HC   _HA2    21     1.09743   109.29546     2.44952
   22    20 S   C    _C2_    22     1.53552   108.91803  -113.01283
   23    22 S   O    _O2_    23     1.23059   122.26244  -150.46843
   24    20 S   CT   _CB2    32     1.53279   111.42678   124.34127
   25    24 S   HC   HB21    33     1.09525   109.95868    56.09401
   26    24 S   HC   HB22    34     1.09518   110.30483   175.24989
   27    22 S   N    _N3_    24     1.38330   113.76915    37.15186
   28    27 S   H    _HN3    25     1.01575   119.54110    -3.69835
   29    24 S   S    _SG2    35     1.82876   111.18879   -65.11786
   30    27 S   CT   _CA3    26     1.45276   123.22157   177.00566
   31    30 S   HC   HA31    27     1.09549   107.52557   -64.15552
   32    30 S   HC   HA32    28     1.09556   107.97202    52.28457
   33    29 S   CT   _C6_    36     1.85389    99.55160   178.61662
   34    33 S   HC   _H4_    37     1.08993   101.51246    43.67210
   35    30 S   CO3  _C3_    29     1.52959   114.07163   174.25680
   36    35 S   O2Z  _O31    30     1.26381   116.06147    -0.96914
   37    35 S   O2Z  _O32    31     1.26430   114.41400   179.10125
   38    33 S   CM   _C7_    38     1.54547   111.18086   -71.20405
   39    33 S   CT   _C5_    70     1.57777   111.99904   157.64308
   40    39 S   HC   _H3_    71     1.09771   106.34392    48.61215
   41    38 S   CMA  _C8_    39     1.37237   121.38863   128.42532
   42    41 S   OM   _O39    40     1.26995   125.88661  -174.72649
   43    39 S   CT   _C4_    72     1.54327   112.48799   162.67831
   44    43 S   HC   _H6_    73     1.09105   112.34978    63.44679
   45    43 S   HC   _H7_    74     1.09260   111.80158   -57.95361
   46    43 S   HC   _H8_    75     1.09423   111.35748  -175.19148
   47    38 S   CM   _C23    87     1.46850   116.04907   -51.14667
   48    47 S   HC   _H27    88     1.08589   117.09328    59.91371
   49    41 S   OS   _O33    41     1.41594   110.49726     5.38449
   50    47 S   CM   _C24    89     1.33927   124.86120  -119.23860
   51    50 S   HC   _H28    90     1.08457   120.30357   179.69226
   52    50 S   HC   _H29    91     1.08462   121.96098    -0.54465
   53    49 S   CT   _C9_    42     1.43106   119.91121   163.65110
   54    53 S   HC   _H5_    43     1.09734   111.10002    52.68603
   55    53 S   CO4  _C15    44     1.52521   101.25923   166.57777
   56    55 S   O    _O34    45     1.23165   121.75048   -96.63081
   57    53 S   CT   _C10    56     1.53387   112.45376   -72.74296
   58    57 S   HC   _H9_    57     1.09648   109.69322    59.00155
   59    57 S   HC   _H10    58     1.09544   111.38553   -55.51521
   60    55 S   CM   _C14    46     1.49214   118.96114    78.72888
   61    60 S   CM   _C13    47     1.34455   120.44658    80.96485
   62    61 S   HC   _H15    48     1.09070   116.50673   177.75092
   63    60 S   CT   _C16    63     1.50234   116.36565  -102.84563
   64    63 S   HC   _H16    64     1.09621   110.89806  -148.53001
   65    63 S   HC   _H17    65     1.09668   110.29173   -28.62816
   66    61 S   CT   _C12    49     1.50998   130.96219    -2.51326
   67    66 S   HC   _H13    50     1.09894   104.42784   117.69597
   68    66 S   HC   _H14    51     1.09817   108.55736  -129.83530
   69    63 S   OS   _O35    66     1.43849   108.57699    92.52172
   70    66 S   NT   _N4_    52     1.46875   118.22438    -3.56941
   71    69 S   CO4  _C17    67     1.36556   116.40641  -164.31698
   72    71 S   O    _O36    68     1.22590   124.47080    -4.16711
   73    70 S   CT   _C11    53     1.47425   113.17784   -80.28040
   74    73 S   HC   _H11    54     1.09808   110.55092   -59.94084
   75    73 S   HC   _H12    55     1.09839   108.51945  -176.23163
   76    70 S   CT   _C22    59     1.46718   110.08366   157.14165
   77    76 S   HC   _H24    60     1.09588   110.73139  -177.42063
   78    76 S   HC   _H25    61     1.09605   112.06309    61.33361
   79    76 S   HC   _H26    62     1.09586   110.67298   -59.89105
   80    71 S   CT   _C18    69     1.54219   111.00268   176.30536
   81    80 S   CT   _C19    76     1.53837   106.12576    75.48550
   82    81 S   HC   _H18    77     1.09407   111.87591  -176.43767
   83    81 S   HC   _H19    78     1.09682   110.69106    64.70821
   84    81 S   HC   _H20    79     1.09533   112.16992   -55.10548
   85    80 S   OS   _O37    80     1.46257   101.78526  -171.20205
   86    85 S   CO4  _C20    81     1.36119   121.84477  -172.24432
   87    86 S   O    _O38    82     1.22251   126.92805    -0.73329
   88    86 S   CT   _C21    83     1.49919   109.30208   179.03207
   89    88 S   HC   _H21    84     1.09290   109.79187   -61.44715
   90    88 S   HC   _H22    85     1.09382   109.34296   179.54286
   91    88 S   HC   _H23    86     1.09271   110.01085    60.50604
  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   9   5   4   3
  18   7   2   1   1  13  17   8   9   3   7   3   2   1   5   3
   9   2   1   1  13   7  13   4   9   5   4  11  11   5   7   3
   2  10   4   3   5   7   8   3   6   2   1   3   2   1   1   8
   5   3   2   1   6   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    80    39    40    43    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    49    71    80    39    40    43    44    45    46    81    85    47    48    50  
   38    41    80    39    40    43    47  
   36    37  
   37  
    0  
   41    42    49    53    80    39    40    43    47    48    50    51    52  
   40    43    44    45    46    81    82    83    84    85    86    47    41    69    71    72    80  
   43    44    45    46    81    85    71    80  
   42    49    53    54    55    57    47    48    50  
   49    53    47  
   44    45    46    81    85    71    80  
   45    46    80  
   46    80  
   80  
   48    50    51    52    49  
   50    51    52  
   53    54    55    56    60    73    57    58    59  
   51    52  
   52  
    0  
   54    55    56    60    61    70    73    74    75    57    58    59    63  
   55    56    60    73    57    58    59  
   56    60    61    62    66    73    57    58    59    63    64    65    69  
   60    61    57    63  
   58    59    76    60    66    70    73    74    75  
   59    70    73    74    75  
   70    73    74    75  
   61    62    66    67    68    70    63    64    65    69    71  
   62    66    67    68    70    73    76    63    64    65    69  
   66    67    68    70    63  
   64    65    69    71    72    80    66  
   65    69    71  
   69    71  
   67    68    70    73    74    75    76    77    78    79  
   68    70    73    76  
   70    73    76  
   71    72    80    81    85  
   73    74    75    76    77    78    79  
   72    80    81    82    83    84    85    86  
   80    81    85  
   74    75    76    77    78    79  
   75    76  
   76  
   77    78    79  
   78    79  
   79  
    0  
   81    82    83    84    85    86    87    88  
   82    83    84    85    86  
   83    84    85  
   84    85  
   85  
   86    87    88    89    90    91  
   87    88    89    90    91  
   88    89    90    91  
   89    90    91  
   90    91  
   91  
    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   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   52   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   70   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   71   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   86   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   87   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   88   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   89   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   90   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   91   2.4200   0.0150   0.060000   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    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   317.000  1.510
   33    39   268.000  1.529
   38    41   465.000  1.376
   38    47   380.000  1.444
   41    42   745.000  1.250
   41    49   440.000  1.360
   49    53   320.000  1.410
   53    54   340.000  1.090
   53    55   317.000  1.522
   53    57   268.000  1.529
   55    56   570.000  1.229
   55    60   320.000  1.462
   60    61   549.000  1.340
   60    63   317.000  1.510
   61    62   340.000  1.080
   61    66   317.000  1.510
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    70   382.000  1.448
   70    73   382.000  1.448
   70    76   382.000  1.448
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    69   320.000  1.410
   69    71   214.000  1.327
   71    72   570.000  1.229
   71    80   317.000  1.522
   80    39   268.000  1.529
   80    81   268.000  1.529
   80    85   320.000  1.410
   39    40   340.000  1.090
   39    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   85    86   214.000  1.327
   86    87   570.000  1.229
   86    88   317.000  1.522
   88    89   340.000  1.090
   88    90   340.000  1.090
   88    91   340.000  1.090
   47    48   340.000  1.080
   47    50   549.000  1.340
   50    51   340.000  1.080
   50    52   340.000  1.080
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  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    47    70.00000  124.00000
   33    39    80    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    43    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    42    65.00000  137.10300
   38    41    49    80.00000  120.01400
   38    47    48    35.00000  120.00000
   38    47    50    70.00000  123.01800
   41    49    53    90.00000  111.18400
   49    41    42    65.00000  121.00000
   49    53    54    35.00000  109.50000
   49    53    55    90.00000  108.74100
   49    53    57    50.00000  109.50000
   53    55    56    80.00000  120.40000
   53    55    60    65.00000  118.62400
   53    57    73    58.35000  112.70000
   53    57    58    37.50000  110.70000
   53    57    59    37.50000  110.70000
   55    53    54    35.00000  109.50000
   55    60    61    65.00000  118.96000
   55    60    63    65.00000  116.34900
   60    55    56    80.00000  123.72100
   60    61    62    35.00000  120.00000
   60    61    66    70.00000  124.00000
   60    63    64    35.00000  109.50000
   60    63    65    35.00000  109.50000
   60    63    69    85.00000  110.90400
   61    66    67    35.00000  109.50000
   61    66    68    35.00000  109.50000
   61    66    70    75.00000  110.70900
   66    61    62    35.00000  117.00000
   66    70    73    51.80000  107.20000
   66    70    76    51.80000  107.20000
   68    66    67    33.00000  107.80000
   70    66    67    35.00000  109.50000
   70    66    68    35.00000  109.50000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    57    56.20000  109.47000
   70    76    77    35.00000  109.50000
   70    76    78    35.00000  109.50000
   70    76    79    35.00000  109.50000
   73    57    58    37.50000  110.70000
   73    57    59    37.50000  110.70000
   75    73    74    33.00000  107.80000
   57    53    54    37.50000  110.70000
   57    53    55    63.00000  111.10000
   57    73    74    37.50000  110.70000
   57    73    75    37.50000  110.70000
   59    57    58    33.00000  107.80000
   76    70    73    51.80000  107.20000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   63    60    61    70.00000  124.00000
   63    69    71    83.00000  116.90000
   65    63    64    33.00000  107.80000
   69    63    64    35.00000  109.50000
   69    63    65    35.00000  109.50000
   69    71    72    83.00000  123.40000
   69    71    80    81.00000  111.40000
   71    80    39    63.00000  111.10000
   71    80    81    63.00000  111.10000
   71    80    85    90.00000  108.74100
   80    71    72    80.00000  120.40000
   80    39    40    37.50000  110.70000
   80    39    43    58.35000  112.70000
   80    81    82    37.50000  110.70000
   80    81    83    37.50000  110.70000
   80    81    84    37.50000  110.70000
   80    85    86    83.00000  116.90000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   43    39    40    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   81    80    39    58.35000  112.70000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   85    80    39    50.00000  109.50000
   85    80    81    50.00000  109.50000
   85    86    87    83.00000  123.40000
   85    86    88    81.00000  111.40000
   86    88    89    35.00000  109.50000
   86    88    90    35.00000  109.50000
   86    88    91    35.00000  109.50000
   88    86    87    80.00000  120.40000
   90    88    89    33.00000  107.80000
   91    88    89    33.00000  107.80000
   91    88    90    33.00000  107.80000
   47    38    41    70.00000  117.34000
   47    50    51    35.00000  120.00000
   47    50    52    35.00000  120.00000
   50    47    48    35.00000  120.00000
   52    50    51    35.00000  117.00000
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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  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    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    47   0.42700  1.0 1.0
   29    33    38    47  -0.70350 -1.0 2.0
   29    33    38    47  -0.43150  1.0 3.0
   29    33    39    80   0.44750  1.0 1.0
   29    33    39    80  -0.17800 -1.0 2.0
   29    33    39    80   0.20200  1.0 3.0
   29    33    39    40   0.15000  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    38    41    42   7.00000 -1.0 2.0
   33    38    41    49   7.00000 -1.0 2.0
   33    38    47    48   0.00000  1.0 1.0
   33    38    47    50  -0.18600  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    46   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    47   0.00000  1.0 1.0
   34    33    39    80   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   38    33    39    80   0.34400  1.0 1.0
   38    33    39    80   0.09450 -1.0 2.0
   38    33    39    80   0.11100  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.34400  1.0 1.0
   38    33    39    43   0.09450 -1.0 2.0
   38    33    39    43   0.11100  1.0 3.0
   38    41    49    53  -2.26850  1.0 1.0
   38    41    49    53   3.39050 -1.0 2.0
   38    47    50    51   7.00000 -1.0 2.0
   38    47    50    52   7.00000 -1.0 2.0
   41    38    47    48  -0.18600  1.0 3.0
   41    38    47    50   0.28850  1.0 1.0
   41    38    47    50   2.61350 -1.0 2.0
   41    38    47    50   0.78400  1.0 3.0
   41    49    53    54   0.08050  1.0 3.0
   41    49    53    55  -0.48150  1.0 1.0
   41    49    53    55   0.09250 -1.0 2.0
   41    49    53    55  -0.12850  1.0 3.0
   41    49    53    57  -0.46850  1.0 1.0
   41    49    53    57   0.09300 -1.0 2.0
   41    49    53    57  -0.12850  1.0 3.0
   42    41    49    53   2.00000 -1.0 2.0
   49    53    55    56   0.30150 -1.0 2.0
   49    53    55    60   0.65300  1.0 1.0
   49    53    55    60  -0.03850 -1.0 2.0
   49    53    55    60   0.33900  1.0 3.0
   49    53    57    73   0.62750  1.0 1.0
   49    53    57    73  -0.30950 -1.0 2.0
   49    53    57    73   0.27300  1.0 3.0
   49    53    57    58   0.23400  1.0 3.0
   49    53    57    59   0.23400  1.0 3.0
   53    55    60    61  -0.33500  1.0 1.0
   53    55    60    61   1.06600 -1.0 2.0
   53    55    60    61  -0.14000  1.0 3.0
   53    55    60    63   0.25700  1.0 1.0
   53    55    60    63   0.66200 -1.0 2.0
   53    55    60    63   0.04450  1.0 3.0
   54    53    55    56   0.00000  1.0 1.0
   54    53    55    60   0.00000  1.0 1.0
   54    53    57    73   0.15000  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   55    53    57    73  -0.95700  1.0 1.0
   55    53    57    73  -0.18200 -1.0 2.0
   55    53    57    73   0.29450  1.0 3.0
   55    53    57    58  -0.11250  1.0 3.0
   55    53    57    59  -0.11250  1.0 3.0
   55    60    61    62   7.00000 -1.0 2.0
   55    60    61    66   7.00000 -1.0 2.0
   55    60    63    64   0.15000  1.0 3.0
   55    60    63    65   0.15000  1.0 3.0
   55    60    63    69   0.09700  1.0 1.0
   55    60    63    69   0.15600 -1.0 2.0
   55    60    63    69  -0.50800  1.0 3.0
   56    55    60    61   1.00000 -1.0 2.0
   56    55    60    63  -0.64400  1.0 1.0
   56    55    60    63   0.26850 -1.0 2.0
   60    61    66    67   0.00000  1.0 1.0
   60    61    66    68   0.00000  1.0 1.0
   60    61    66    70   0.90200  1.0 1.0
   60    61    66    70   0.57900 -1.0 2.0
   60    61    66    70  -0.62100  1.0 3.0
   60    63    69    71  -0.82050  1.0 1.0
   60    63    69    71   0.00600 -1.0 2.0
   60    63    69    71   0.04400  1.0 3.0
   61    60    63    64   0.00000  1.0 1.0
   61    60    63    65   0.00000  1.0 1.0
   61    60    63    69   0.39000  1.0 1.0
   61    60    63    69  -0.05800 -1.0 2.0
   61    60    63    69  -0.55150  1.0 3.0
   61    66    70    73  -0.60800  1.0 1.0
   61    66    70    73   1.10050 -1.0 2.0
   61    66    70    73   0.47000  1.0 3.0
   61    66    70    76  -0.60800  1.0 1.0
   61    66    70    76   1.10050 -1.0 2.0
   61    66    70    76   0.47000  1.0 3.0
   62    61    66    67   0.33100  1.0 3.0
   62    61    66    68   0.33100  1.0 3.0
   62    61    66    70   0.00000  1.0 1.0
   66    70    73    74   0.28000  1.0 3.0
   66    70    73    75   0.28000  1.0 3.0
   66    70    73    57   0.23450  1.0 1.0
   66    70    73    57   0.02050 -1.0 2.0
   66    70    73    57   0.25250  1.0 3.0
   66    70    76    77   0.28000  1.0 3.0
   66    70    76    78   0.28000  1.0 3.0
   66    70    76    79   0.28000  1.0 3.0
   67    66    70    73   0.28000  1.0 3.0
   67    66    70    76   0.28000  1.0 3.0
   68    66    70    73   0.28000  1.0 3.0
   68    66    70    76   0.28000  1.0 3.0
   70    73    57    53   1.53400  1.0 1.0
   70    73    57    53  -0.09950 -1.0 2.0
   70    73    57    53   0.05700  1.0 3.0
   70    73    57    58   0.15000  1.0 3.0
   70    73    57    59   0.15000  1.0 3.0
   73    70    76    77   0.28000  1.0 3.0
   73    70    76    78   0.28000  1.0 3.0
   73    70    76    79   0.28000  1.0 3.0
   74    73    57    53   0.15000  1.0 3.0
   74    73    57    58   0.15000  1.0 3.0
   74    73    57    59   0.15000  1.0 3.0
   75    73    57    53   0.15000  1.0 3.0
   75    73    57    58   0.15000  1.0 3.0
   75    73    57    59   0.15000  1.0 3.0
   57    53    55    56   0.30150 -1.0 2.0
   57    53    55    60   0.65300  1.0 1.0
   57    53    55    60  -0.03850 -1.0 2.0
   57    53    55    60   0.33900  1.0 3.0
   76    70    73    74   0.28000  1.0 3.0
   76    70    73    75   0.28000  1.0 3.0
   76    70    73    57   0.23450  1.0 1.0
   76    70    73    57   0.02050 -1.0 2.0
   76    70    73    57   0.25250  1.0 3.0
   63    60    61    62   7.00000 -1.0 2.0
   63    60    61    66   7.00000 -1.0 2.0
   63    69    71    72   3.00000 -1.0 2.0
   63    69    71    80   1.63150  1.0 1.0
   63    69    71    80   2.92000 -1.0 2.0
   64    63    69    71   0.08050  1.0 3.0
   65    63    69    71   0.08050  1.0 3.0
   69    71    80    39   0.36750  1.0 3.0
   69    71    80    81   0.36750  1.0 3.0
   69    71    80    85   0.40000  1.0 3.0
   71    80    39    33  -0.95700  1.0 1.0
   71    80    39    33  -0.18200 -1.0 2.0
   71    80    39    33   0.29450  1.0 3.0
   71    80    39    40  -0.11250  1.0 3.0
   71    80    39    43  -0.95700  1.0 1.0
   71    80    39    43  -0.18200 -1.0 2.0
   71    80    39    43   0.29450  1.0 3.0
   71    80    81    82  -0.11250  1.0 3.0
   71    80    81    83  -0.11250  1.0 3.0
   71    80    81    84  -0.11250  1.0 3.0
   71    80    85    86  -1.80650  1.0 1.0
   71    80    85    86   0.63900 -1.0 2.0
   71    80    85    86   0.03650  1.0 3.0
   72    71    80    39   0.30150 -1.0 2.0
   72    71    80    81   0.30150 -1.0 2.0
   72    71    80    85   0.30150 -1.0 2.0
   80    39    43    44   0.15000  1.0 3.0
   80    39    43    45   0.15000  1.0 3.0
   80    39    43    46   0.15000  1.0 3.0
   80    85    86    87   3.00000 -1.0 2.0
   80    85    86    88   1.63150  1.0 1.0
   80    85    86    88   2.92000 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    47   0.98200  1.0 1.0
   39    33    38    47  -0.11900 -1.0 2.0
   39    33    38    47   0.24250  1.0 3.0
   39    80    81    82   0.15000  1.0 3.0
   39    80    81    83   0.15000  1.0 3.0
   39    80    81    84   0.15000  1.0 3.0
   39    80    85    86  -0.25900  1.0 1.0
   39    80    85    86  -0.47000 -1.0 2.0
   39    80    85    86   0.11750  1.0 3.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   81    80    39    33   0.56750  1.0 1.0
   81    80    39    33  -0.07550 -1.0 2.0
   81    80    39    33   0.20000  1.0 3.0
   81    80    39    40   0.15000  1.0 3.0
   81    80    39    43   0.56750  1.0 1.0
   81    80    39    43  -0.07550 -1.0 2.0
   81    80    39    43   0.20000  1.0 3.0
   81    80    85    86  -0.25900  1.0 1.0
   81    80    85    86  -0.47000 -1.0 2.0
   81    80    85    86   0.11750  1.0 3.0
   85    80    39    33   0.62750  1.0 1.0
   85    80    39    33  -0.30950 -1.0 2.0
   85    80    39    33   0.27300  1.0 3.0
   85    80    39    40   0.23400  1.0 3.0
   85    80    39    43   0.62750  1.0 1.0
   85    80    39    43  -0.30950 -1.0 2.0
   85    80    39    43   0.27300  1.0 3.0
   85    80    81    82   0.23400  1.0 3.0
   85    80    81    83   0.23400  1.0 3.0
   85    80    81    84   0.23400  1.0 3.0
   85    86    88    89   0.00000  1.0 1.0
   85    86    88    90   0.00000  1.0 1.0
   85    86    88    91   0.00000  1.0 1.0
   87    86    88    89   0.00000  1.0 1.0
   87    86    88    90   0.00000  1.0 1.0
   87    86    88    91   0.00000  1.0 1.0
   47    38    41    42   7.00000 -1.0 2.0
   47    38    41    49   7.00000 -1.0 2.0
   48    47    50    51   7.00000 -1.0 2.0
   48    47    50    52   7.00000 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    47    38    41   1.10000 -1.0 2.0
   42    49    41    38   1.10000 -1.0 2.0
   53    60    55    56  10.50000 -1.0 2.0
   55    63    60    61   1.10000 -1.0 2.0
   66    62    61    60   1.10000 -1.0 2.0
   69    80    71    72  10.50000 -1.0 2.0
   85    88    86    87  10.50000 -1.0 2.0
   38    48    47    50  15.00000 -1.0 2.0
   51    52    50    47  15.00000 -1.0 2.0
END
