* LIGAND DATABASE FILE (OPLS2005)
*
001      77    78    142    218     421
    1     0 S   NP   _N1_     1    28.83502    94.57958   -21.19566
    2     1 S   H    _HN1     2     1.02955    89.48519    23.71052
    3     1 S   H    _H1_     3     1.02832    32.24731   148.13519
    4     1 S   H    _H2_     4     1.02781    88.91948   -84.63032
    5     1 S   CT   _CA1     5     1.50117   142.98742   148.30050
    6     5 S   HC   _HA1     6     1.09565   105.26619    59.23085
    7     5 S   CO3  _C1_     7     1.53860   112.22904   -61.13260
    8     7 S   O2Z  _O11     8     1.26378   115.01138   -45.91256
    9     7 S   O2Z  _O12     9     1.26215   114.94032   133.15320
   10     5 S   CT   _CB1    10     1.53080   107.41835   177.27358
   11    10 S   HC   HB11    11     1.09824   109.62384   -48.74335
   12    10 S   HC   HB12    12     1.09822   110.31835    67.89709
   13    10 S   CT   _CG1    13     1.52986   112.56908  -169.72716
   14    13 S   HC   HG11    14     1.09581   110.44233   -59.58226
   15    13 S   HC   HG12    15     1.09636   110.05016    59.62544
   16    13 S   C    _CD1    16     1.51801   112.18123  -179.87489
   17    16 S   O    _OE1    17     1.22736   123.27147    -3.79597
   18    16 S   N    _N2_    18     1.38573   111.62752   175.94184
   19    18 S   H    _HN2    19     1.01611   119.06391     2.69195
   20    18 S   CT1  _CA2    20     1.46333   123.46314  -176.52847
   21    20 S   HC   _HA2    21     1.09728   109.39438    -8.23209
   22    20 S   C    _C2_    22     1.53354   108.88461  -124.04767
   23    22 S   O    _O2_    23     1.23039   122.31459  -150.64092
   24    20 S   CT   _CB2    32     1.53577   110.80362   113.58969
   25    24 S   HC   HB21    33     1.09223   108.56074    56.76997
   26    24 S   HC   HB22    34     1.09480   110.73021   175.16689
   27    22 S   N    _N3_    24     1.38360   113.57099    37.06207
   28    27 S   H    _HN3    25     1.01638   119.43943    -3.88937
   29    24 S   S    _SG2    35     1.83408   110.50405   -65.53249
   30    27 S   CT   _CA3    26     1.45276   123.10897   176.90744
   31    30 S   HC   HA31    27     1.09552   107.54541   -63.48826
   32    30 S   HC   HA32    28     1.09560   107.91975    52.90542
   33    29 S   CT   _C19    36     1.87249   103.45400   154.30808
   34    30 S   CO3  _C3_    29     1.52923   114.16654   174.89854
   35    34 S   O2Z  _O31    30     1.26362   116.07188    -0.00000
   36    34 S   O2Z  _O32    31     1.26432   114.40693  -179.95154
   37    33 S   CM   _C16    37     1.50371   110.92211   -53.26415
   38    33 S   CT   _C7_    56     1.59039   111.63282   169.94637
   39    38 S   HC   _H3_    57     1.10290   103.37784   -71.33528
   40    37 S   CMA  _C17    38     1.35373   111.34300   113.00697
   41    40 S   OM   _O36    39     1.26377   128.46787  -177.16248
   42    37 S   CT   _C15    43     1.51541   123.96921   -58.64591
   43    42 S   HC   _H19    44     1.09670   107.98162    47.95016
   44    42 S   HC   _H20    45     1.09799   110.42996   160.20923
   45    38 S   CT   _C6_    58     1.55686   116.04848    41.61281
   46    45 S   HC   _H11    59     1.09248   111.01626   -42.67416
   47    45 S   HC   _H12    60     1.08839   110.48250    74.85877
   48    40 S   OS   _O34    40     1.42238   109.99589     0.93188
   49    42 S   CM   _C12    46     1.51817   116.94165   -77.12931
   50    45 S   CT   _C5_    61     1.53639   113.85627  -162.43422
   51    50 S   HC   _H9_    62     1.09350   111.15504   -62.58667
   52    50 S   HC   _H10    63     1.09602   109.75191    56.01239
   53    33 S   CO4  _C18    41     1.52265   105.54133    53.07993
   54    53 S   O    _O35    42     1.22557   125.61018    60.82232
   55    49 S   CT   _C11    47     1.51882   118.32155   -60.92714
   56    55 S   HC   _H5_    48     1.09328   110.48807  -168.35289
   57    50 S   CT   _C4_    64     1.52227   111.20859   176.76408
   58    57 S   HC   _H6_    65     1.09466   111.06253   -60.34405
   59    57 S   HC   _H7_    66     1.09449   110.24152   179.93439
   60    57 S   HC   _H8_    67     1.09478   110.93588    60.20864
   61    49 S   CM   _C13    72     1.35139   118.15483   124.47015
   62    61 S   HC   _H15    73     1.08979   118.15394    -1.80309
   63    55 S   CT   _C10    49     1.52958   115.55199    69.08680
   64    63 S   HC   _H13    50     1.08978   111.91074   -77.70425
   65    63 S   HC   _H14    51     1.09818   109.34564   168.02391
   66    55 S   OH   _O37    70     1.42994   108.30144   -53.72736
   67    66 S   HO   _H21    71     0.97174   107.88469   175.23762
   68    61 S   CT   _C14    74     1.49498   128.90578   179.14248
   69    68 S   HC   _H16    75     1.09409   109.87035  -109.89888
   70    68 S   HC   _H17    76     1.09519   109.23146   131.78550
   71    68 S   HC   _H18    77     1.09109   113.96714    12.29998
   72    63 S   CO4  _C9_    52     1.51115   112.77861    48.95952
   73    72 S   O    _O33    53     1.23435   119.97069    59.54427
   74    72 S   CT   _C8_    54     1.53150   119.42687  -120.50666
   75    74 S   HC   _H4_    55     1.09751   105.09663  -148.07672
   76    74 S   OH   _O38    68     1.41472   111.37752   -35.66948
   77    76 S   HO   _H22    69     0.97258   108.02406   -61.37984
  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  11   5   4   3
  20   2   1   1  15  20   9   8   3  12   4   3  14   6   5   2
  14   7   5   4   2   1  12   7   3   2   1   1   7   4   9   5
   4   2   1   3   2   1   1   5   3   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    53    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    40    48    53    54    42    74    38    39    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    40    41    48    53    54    42    43    44    49    72    74    75    38    39    45    46    47    50    76  
   35    36  
   36  
    0  
   40    41    48    53    54    42    43    44    49    55    74    38    39    45    61  
   39    45    46    47    50    51    52    57    76    77    40    42    48    53    54    63    72    73    74    75  
   45    46    47    50    76    53    72    74    75  
   41    48    53    54    42    43    44    49  
   48    53    42  
   43    44    49    55    56    63    66    61    62    68    48    53  
   44    49    55    61  
   49    55    61  
   46    47    50    51    52    57    58    59    60    76    53    72    74    75  
   47    50    51    52    57    74  
   50    51    52    57    74  
   53    54  
   55    56    63    64    65    72    66    67    61    62    68    69    70    71  
   51    52    57    58    59    60    74  
   52    57    58    59    60  
   57    58    59    60  
   54    74  
    0  
   56    63    64    65    72    73    74    66    67    61    62    68  
   63    64    65    72    66    67    61  
   58    59    60  
   59    60  
   60  
    0  
   62    68    69    70    71    63    66  
   68    69    70    71  
   64    65    72    73    74    75    76    66    67  
   65    72    73    74    66  
   72    73    74    66  
   67    72  
    0  
   69    70    71  
   70    71  
   71  
    0  
   73    74    75    76    77  
   74    75    76  
   75    76    77  
   76    77  
   77  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.565000   1.5900   1.4000   0.020110767  -0.896042159
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   55   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    53   317.000  1.522
   33    38   268.000  1.529
   37    40   465.000  1.376
   37    42   317.000  1.510
   40    41   745.000  1.250
   40    48   440.000  1.360
   48    53   214.000  1.327
   53    54   570.000  1.229
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    49   317.000  1.510
   49    55   317.000  1.510
   49    61   549.000  1.340
   55    56   340.000  1.090
   55    63   268.000  1.529
   55    66   320.000  1.410
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    72   317.000  1.522
   72    73   570.000  1.229
   72    74   317.000  1.522
   74    75   340.000  1.090
   74    38   268.000  1.529
   74    76   320.000  1.410
   38    39   340.000  1.090
   38    45   268.000  1.529
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    50   268.000  1.529
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   340.000  1.090
   76    77   553.000  0.945
   66    67   553.000  0.945
   61    62   340.000  1.080
   61    68   317.000  1.510
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    53    75.00000  110.18000
   29    33    38    75.00000  111.63000
   33    37    40    70.00000  124.00000
   33    37    42    65.00000  117.92700
   33    53    48    81.00000  111.40000
   33    53    54    80.00000  120.40000
   33    38    74    58.35000  112.70000
   33    38    39    37.50000  110.70000
   33    38    45    58.35000  112.70000
   37    40    41    65.00000  137.10300
   37    40    48    80.00000  120.01400
   37    42    43    35.00000  109.50000
   37    42    44    35.00000  109.50000
   37    42    49    70.00000  110.12100
   40    48    53    90.00000  114.22900
   48    40    41    65.00000  121.00000
   48    53    54    83.00000  123.40000
   53    33    37    70.00000  109.06800
   42    37    40    70.00000  124.00000
   42    49    55    65.00000  117.92700
   42    49    61    70.00000  124.00000
   44    42    43    33.00000  107.80000
   49    42    43    35.00000  109.50000
   49    42    44    35.00000  109.50000
   49    55    56    35.00000  109.50000
   49    55    63    70.00000  112.02700
   49    55    66    90.00000  110.39200
   49    61    62    35.00000  120.00000
   49    61    68    70.00000  124.00000
   55    63    64    37.50000  110.70000
   55    63    65    37.50000  110.70000
   55    63    72    63.00000  111.10000
   55    66    67    55.00000  108.50000
   63    55    56    37.50000  110.70000
   63    72    73    80.00000  120.40000
   63    72    74    70.00000  116.00000
   65    63    64    33.00000  107.80000
   72    63    64    35.00000  109.50000
   72    63    65    35.00000  109.50000
   72    74    75    35.00000  109.50000
   72    74    38    63.00000  111.10000
   72    74    76    90.00000  109.61100
   74    72    73    80.00000  120.40000
   74    38    39    37.50000  110.70000
   74    38    45    58.35000  112.70000
   74    76    77    55.00000  108.50000
   38    33    37    70.00000  112.02700
   38    33    53    63.00000  111.10000
   38    74    75    37.50000  110.70000
   38    45    46    37.50000  110.70000
   38    45    47    37.50000  110.70000
   38    45    50    58.35000  112.70000
   45    38    39    37.50000  110.70000
   45    50    51    37.50000  110.70000
   45    50    52    37.50000  110.70000
   45    50    57    58.35000  112.70000
   47    45    46    33.00000  107.80000
   50    45    46    37.50000  110.70000
   50    45    47    37.50000  110.70000
   50    57    58    37.50000  110.70000
   50    57    59    37.50000  110.70000
   50    57    60    37.50000  110.70000
   52    50    51    33.00000  107.80000
   57    50    51    37.50000  110.70000
   57    50    52    37.50000  110.70000
   59    57    58    33.00000  107.80000
   60    57    58    33.00000  107.80000
   60    57    59    33.00000  107.80000
   76    74    75    35.00000  109.50000
   76    74    38    50.00000  109.50000
   66    55    56    35.00000  109.50000
   66    55    63    50.00000  109.50000
   61    49    55    70.00000  124.00000
   61    68    69    35.00000  109.50000
   61    68    70    35.00000  109.50000
   61    68    71    35.00000  109.50000
   68    61    62    35.00000  117.00000
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    53   0.01700  1.0 1.0
   24    29    33    53  -0.23550 -1.0 2.0
   24    29    33    53   0.21350  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    40   0.42700  1.0 1.0
   29    33    37    40  -0.70350 -1.0 2.0
   29    33    37    40  -0.43150  1.0 3.0
   29    33    37    42   0.30250  1.0 1.0
   29    33    37    42  -0.14950 -1.0 2.0
   29    33    37    42   0.36900  1.0 3.0
   29    33    53    48   0.40000  1.0 3.0
   29    33    53    54   0.30150 -1.0 2.0
   29    33    38    74   0.44750  1.0 1.0
   29    33    38    74  -0.17800 -1.0 2.0
   29    33    38    74   0.20200  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    45   0.44750  1.0 1.0
   29    33    38    45  -0.17800 -1.0 2.0
   29    33    38    45   0.20200  1.0 3.0
   33    37    40    41   7.00000 -1.0 2.0
   33    37   -40    48   7.00000 -1.0 2.0
   33    37    42    43   0.34800  1.0 3.0
   33    37    42    44   0.34800  1.0 3.0
   33    37    42    49   0.09700  1.0 1.0
   33    37    42    49   0.15600 -1.0 2.0
   33    37    42    49  -0.50800  1.0 3.0
   33    38    45    46   0.15000  1.0 3.0
   33    38    45    47   0.15000  1.0 3.0
   33    38    45    50   0.56750  1.0 1.0
   33    38    45    50  -0.07550 -1.0 2.0
   33    38    45    50   0.20000  1.0 3.0
   37    33   -53    48   0.40000  1.0 3.0
   37    33    53    54   0.30150 -1.0 2.0
   37    33    38    74   0.34400  1.0 1.0
   37    33    38    74   0.09450 -1.0 2.0
   37    33    38    74   0.11100  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    45   0.34400  1.0 1.0
   37    33    38    45   0.09450 -1.0 2.0
   37    33    38    45   0.11100  1.0 3.0
   37    40   -48    53  -1.93650  1.0 1.0
   37    40   -48    53   2.17750 -1.0 2.0
   37    40   -48    53  -0.40250  1.0 3.0
   37    42    49    55   0.09700  1.0 1.0
   37    42    49    55   0.15600 -1.0 2.0
   37    42    49    55  -0.50800  1.0 3.0
   37    42    49    61  -0.28300  1.0 1.0
   37    42    49    61   0.26700 -1.0 2.0
   37    42    49    61  -0.63300  1.0 3.0
   40    37    42    43   0.00000  1.0 1.0
   40    37    42    44   0.00000  1.0 1.0
   40    37    42    49  -0.28300  1.0 1.0
   40    37    42    49   0.26700 -1.0 2.0
   40    37    42    49  -0.63300  1.0 3.0
   40    48   -53    33   0.82650  1.0 1.0
   40    48   -53    33   1.69000 -1.0 2.0
   40    48    53    54   3.00000 -1.0 2.0
   41    40    48    53   2.00000 -1.0 2.0
   53    33   -37    40  -0.51250  1.0 1.0
   53    33   -37    40  -0.88800 -1.0 2.0
   53    33   -37    40   0.08850  1.0 3.0
   53    33    37    42   0.17250  1.0 1.0
   53    33    37    42  -0.04100 -1.0 2.0
   53    33    37    42  -0.33850  1.0 3.0
   53    33    38    74  -0.95700  1.0 1.0
   53    33    38    74  -0.18200 -1.0 2.0
   53    33    38    74   0.29450  1.0 3.0
   53    33    38    39  -0.11250  1.0 3.0
   53    33    38    45  -0.95700  1.0 1.0
   53    33    38    45  -0.18200 -1.0 2.0
   53    33    38    45   0.29450  1.0 3.0
   42    37    40    41   7.00000 -1.0 2.0
   42    37    40    48   7.00000 -1.0 2.0
   42    49    55    56   0.34800  1.0 3.0
   42    49    55    63   0.46850  1.0 1.0
   42    49    55    63   0.08550 -1.0 2.0
   42    49    55    63   0.09800  1.0 3.0
   42    49    55    66   0.18000  1.0 1.0
   42    49    55    66   0.16450 -1.0 2.0
   42    49    55    66   0.04450  1.0 3.0
   42    49    61    62   7.00000 -1.0 2.0
   42    49    61    68   7.00000 -1.0 2.0
   43    42    49    55   0.34800  1.0 3.0
   43    42    49    61   0.00000  1.0 1.0
   44    42    49    55   0.34800  1.0 3.0
   44    42    49    61   0.00000  1.0 1.0
   49    55    63    64   0.15000  1.0 3.0
   49    55    63    65   0.15000  1.0 3.0
   49    55    63    72  -0.98800  1.0 1.0
   49    55    63    72   0.48800 -1.0 2.0
   49    55    63    72   0.76800  1.0 3.0
   49    55    66    67  -0.07800  1.0 1.0
   49    55    66    67  -0.21500 -1.0 2.0
   49    55    66    67  -0.03150  1.0 3.0
   49    61    68    69   0.00000  1.0 1.0
   49    61    68    70   0.00000  1.0 1.0
   49    61    68    71   0.00000  1.0 1.0
   55    49    61    62   7.00000 -1.0 2.0
   55    49    61    68   7.00000 -1.0 2.0
   55    63    72    73   0.30150 -1.0 2.0
   55    63    72    74   0.60050  1.0 1.0
   55    63    72    74   0.05600 -1.0 2.0
   55    63    72    74   0.26150  1.0 3.0
   56    55    63    64   0.15000  1.0 3.0
   56    55    63    65   0.15000  1.0 3.0
   56    55    63    72  -0.11250  1.0 3.0
   56    55    66    67   0.19450  1.0 3.0
   63    55    66    67  -0.11600  1.0 1.0
   63    55    66    67  -0.09450 -1.0 2.0
   63    55    66    67   0.21250  1.0 3.0
   63    72    74    75   0.00000  1.0 1.0
   63    72    74    38   0.60050  1.0 1.0
   63    72    74    38   0.05600 -1.0 2.0
   63    72    74    38   0.26150  1.0 3.0
   63    72    74    76   0.55300  1.0 1.0
   63    72    74    76   1.25850 -1.0 2.0
   63    72    74    76  -0.23600  1.0 3.0
   64    63    72    73   0.00000  1.0 1.0
   64    63    72    74   0.00000  1.0 1.0
   65    63    72    73   0.00000  1.0 1.0
   65    63    72    74   0.00000  1.0 1.0
   72    74    38    33  -0.95700  1.0 1.0
   72    74    38    33  -0.18200 -1.0 2.0
   72    74    38    33   0.29450  1.0 3.0
   72    74    38    39  -0.11250  1.0 3.0
   72    74    38    45  -0.95700  1.0 1.0
   72    74    38    45  -0.18200 -1.0 2.0
   72    74    38    45   0.29450  1.0 3.0
   72    74    76    77   0.91850  1.0 1.0
   72    74    76    77   0.57950  1.0 3.0
   73    72    74    75   0.00000  1.0 1.0
   73    72    74    38   0.30150 -1.0 2.0
   73    72    74    76   0.30150 -1.0 2.0
   74    38    45    46   0.15000  1.0 3.0
   74    38    45    47   0.15000  1.0 3.0
   74    38    45    50   0.56750  1.0 1.0
   74    38    45    50  -0.07550 -1.0 2.0
   74    38    45    50   0.20000  1.0 3.0
   75    74    38    33   0.15000  1.0 3.0
   75    74    38    39   0.15000  1.0 3.0
   75    74    38    45   0.15000  1.0 3.0
   75    74    76    77   0.19450  1.0 3.0
   38    33    37    40   0.09850  1.0 1.0
   38    33    37    40   0.15250 -1.0 2.0
   38    33    37    40  -0.50650  1.0 3.0
   38    33    37    42   0.46850  1.0 1.0
   38    33    37    42   0.08550 -1.0 2.0
   38    33    37    42   0.09800  1.0 3.0
   38    33    53    48   0.36750  1.0 3.0
   38    33    53    54   0.30150 -1.0 2.0
   38    74    76    77  -0.11600  1.0 1.0
   38    74    76    77  -0.09450 -1.0 2.0
   38    74    76    77   0.21250  1.0 3.0
   38    45    50    51   0.15000  1.0 3.0
   38    45    50    52   0.15000  1.0 3.0
   38    45    50    57   0.56750  1.0 1.0
   38    45    50    57  -0.07550 -1.0 2.0
   38    45    50    57   0.20000  1.0 3.0
   39    38    45    46   0.15000  1.0 3.0
   39    38    45    47   0.15000  1.0 3.0
   39    38    45    50   0.15000  1.0 3.0
   45    50    57    58   0.15000  1.0 3.0
   45    50    57    59   0.15000  1.0 3.0
   45    50    57    60   0.15000  1.0 3.0
   46    45    50    51   0.15000  1.0 3.0
   46    45    50    52   0.15000  1.0 3.0
   46    45    50    57   0.15000  1.0 3.0
   47    45    50    51   0.15000  1.0 3.0
   47    45    50    52   0.15000  1.0 3.0
   47    45    50    57   0.15000  1.0 3.0
   51    50    57    58   0.15000  1.0 3.0
   51    50    57    59   0.15000  1.0 3.0
   51    50    57    60   0.15000  1.0 3.0
   52    50    57    58   0.15000  1.0 3.0
   52    50    57    59   0.15000  1.0 3.0
   52    50    57    60   0.15000  1.0 3.0
   76    74    38    33   0.86500  1.0 1.0
   76    74    38    33  -0.17500 -1.0 2.0
   76    74    38    33   0.20800  1.0 3.0
   76    74    38    39   0.23400  1.0 3.0
   76    74    38    45   0.86500  1.0 1.0
   76    74    38    45  -0.17500 -1.0 2.0
   76    74    38    45   0.20800  1.0 3.0
   66    55    63    64   0.23400  1.0 3.0
   66    55    63    65   0.23400  1.0 3.0
   66    55    63    72  -0.09450  1.0 1.0
   66    55    63    72  -1.12950 -1.0 2.0
   66    55    63    72   0.54000  1.0 3.0
   61    49    55    56   0.00000  1.0 1.0
   61    49    55    63   0.09850  1.0 1.0
   61    49    55    63   0.15250 -1.0 2.0
   61    49    55    63  -0.50650  1.0 3.0
   61    49    55    66   0.67800  1.0 1.0
   61    49    55    66   0.47050 -1.0 2.0
   61    49    55    66  -0.62500  1.0 3.0
   62    61    68    69   0.33100  1.0 3.0
   62    61    68    70   0.33100  1.0 3.0
   62    61    68    71   0.33100  1.0 3.0
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
   35    30    34    36  10.50000 -1.0 2.0
   33    42    37    40   1.10000 -1.0 2.0
   41    48    40    37   1.10000 -1.0 2.0
   33    48    53    54  10.50000 -1.0 2.0
   42    55    49    61   1.10000 -1.0 2.0
   63    74    72    73  10.50000 -1.0 2.0
   68    62    61    49   1.10000 -1.0 2.0
END
