* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    152    225     436
    1     0 S   NP   _N1_     1    28.53062    96.09427   -23.78713
    2     1 S   H    _HN1     2     1.02951    73.05144    25.87301
    3     1 S   H    _H1_     3     1.02827    37.83241   179.12957
    4     1 S   H    _H2_     4     1.02781   103.86416   -79.42941
    5     1 S   CT   _CA1     5     1.50120   139.60537   127.62953
    6     5 S   HC   _HA1     6     1.09574   105.19949    90.09329
    7     5 S   CO3  _C1_     7     1.53795   112.43344   -30.11755
    8     7 S   O2Z  _O11     8     1.26371   115.00301   -42.80160
    9     7 S   O2Z  _O12     9     1.26242   114.94861   136.30301
   10     5 S   CT   _CB1    10     1.53084   107.41403  -151.95152
   11    10 S   HC   HB11    11     1.09830   109.36328   -49.96856
   12    10 S   HC   HB12    12     1.09813   110.44494    66.63459
   13    10 S   CT   _CG1    13     1.52978   112.60857  -170.97679
   14    13 S   HC   HG11    14     1.09591   110.56923   -65.20759
   15    13 S   HC   HG12    15     1.09668   109.84470    54.01455
   16    13 S   C    _CD1    16     1.51801   112.29656   174.42979
   17    16 S   O    _OE1    17     1.22728   123.32467     4.22392
   18    16 S   N    _N2_    18     1.38619   111.60306  -175.81278
   19    18 S   H    _HN2    19     1.01587   118.98511     1.39522
   20    18 S   CT1  _CA2    20     1.46207   123.47822   178.39380
   21    20 S   HC   _HA2    21     1.09739   109.39950     0.94833
   22    20 S   C    _C2_    22     1.53527   108.70127  -114.57617
   23    22 S   O    _O2_    23     1.23063   122.27170  -148.79111
   24    20 S   CT   _CB2    32     1.53505   111.35579   122.99443
   25    24 S   HC   HB21    33     1.09282   109.18965    56.65948
   26    24 S   HC   HB22    34     1.09452   109.71796   175.22279
   27    22 S   N    _N3_    24     1.38333   113.71134    38.76927
   28    27 S   H    _HN3    25     1.01596   119.56365    -3.58867
   29    24 S   S    _SG2    35     1.83104   110.78212   -65.72348
   30    27 S   CT   _CA3    26     1.45284   123.16633   176.99463
   31    30 S   HC   HA31    27     1.09551   107.53010   -63.85010
   32    30 S   HC   HA32    28     1.09558   107.94787    52.56406
   33    29 S   CT   _C9_    36     1.89718   104.04076   166.73253
   34    30 S   CO3  _C3_    29     1.52946   114.12712   174.54759
   35    34 S   O2Z  _O31    30     1.26371   116.08137    -0.64589
   36    34 S   O2Z  _O32    31     1.26434   114.40504   179.40686
   37    33 S   CT   _C11    37     1.62399   106.40402   149.88458
   38    33 S   CT   _C10    60     1.54840   109.05438    30.15214
   39    38 S   HC   _H11    61     1.09547   112.31603   -73.99182
   40    38 S   HC   _H12    62     1.09564   111.16625   167.31914
   41    38 S   HC   _H13    63     1.09308   112.62352    46.48027
   42    33 S   CT   _C8_    64     1.59133   108.74710   -86.69365
   43    42 S   HC   _H3_    65     1.08959   110.57242   -68.25758
   44    37 S   CT   _C12    38     1.58739   112.95587   -70.58309
   45    44 S   HC   _H4_    39     1.09642   110.66034    51.38889
   46    37 S   OH   _O36    58     1.43893   107.70027   173.35046
   47    46 S   HO   _H23    59     0.97200   108.96763   170.91507
   48    42 S   CT   _C7_    66     1.54830   116.00256   166.93085
   49    48 S   HC   _H9_    67     1.08658   112.37923    43.51128
   50    48 S   HC   _H10    68     1.09780   109.73251   -74.11962
   51    42 S   OH   _O37    80     1.44021   109.36338    47.71739
   52    51 S   HO   _H24    81     0.97225   107.59728  -160.85838
   53    44 S   CO4  _C13    40     1.53706   109.96291   169.59132
   54    53 S   O    _O33    41     1.23153   122.93008   123.72465
   55    44 S   OS   _O35    53     1.42740   111.00757   -71.13704
   56    48 S   CM   _C6_    69     1.51042   112.07283   167.96309
   57    56 S   HC   _H8_    70     1.08954   114.11030    71.60393
   58    53 S   CT   _C14    42     1.51039   117.11665   -57.30243
   59    58 S   HC   _H14    43     1.09588   107.52414   130.88189
   60    58 S   HC   _H15    44     1.09404   109.17517  -110.96260
   61    55 S   CT   _C18    54     1.42384   113.30775   154.57392
   62    61 S   HC   _H20    55     1.09326   108.15171   179.12330
   63    61 S   HC   _H21    56     1.09337   111.31418    59.96804
   64    61 S   HC   _H22    57     1.09421   110.44820   -62.33366
   65    56 S   CM   _C5_    71     1.34685   128.17668  -109.68159
   66    58 S   CT   _C15    45     1.51705   110.74711    10.86843
   67    66 S   HC   _H16    46     1.09694   109.27352   168.36583
   68    66 S   HC   _H17    47     1.09579   110.22085   -75.42342
   69    65 S   CT   _C4_    72     1.50637   120.31198  -179.20623
   70    69 S   HC   _H5_    73     1.09498   110.23068   120.31869
   71    69 S   HC   _H6_    74     1.09499   110.24351  -119.87344
   72    69 S   HC   _H7_    75     1.09511   112.45367     0.22029
   73    65 S   CT   _C19    76     1.50232   125.52849     1.06753
   74    73 S   HC   _H25    77     1.09527   110.01795   121.60770
   75    73 S   HC   _H26    78     1.09113   113.74114     1.42079
   76    73 S   HC   _H27    79     1.09507   110.04645  -119.15382
   77    37 S   C3T  _C16    48     1.55893   114.92783    53.76562
   78    77 S   C3T  _C17    49     1.52473   119.92898    93.19503
   79    78 S   HC   _H18    50     1.08098   120.17803    -1.10127
   80    78 S   HC   _H19    51     1.08302   118.78159   147.71661
   81    77 S   O3T  _O34    52     1.43254   117.96008    26.45673
  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  13   5   4   3
  23   2   1   1  25  10   3   2   1  12   6  17   7   7   1   9
   5   4   2   1  10   5   6  10   3   8   5   4   3   2   1   1
   8   7   4   3   7   3   2   1   3   2   1   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    44    77    46    38    39    40    41    42    43    48    51  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    44    45    53    66    77    78    81    55    46    47    38    39    40    41    42    43    48    49    50    56    51    52  
   35    36  
   36  
    0  
   44    45    53    54    58    66    67    68    77    78    79    80    81    55    61    46    47    38    39    40    41    42    43    48    51  
   39    40    41    42    43    48    51    44    46    77  
   40    41    42  
   41    42  
   42  
   43    48    49    50    56    57    65    51    52    44    46    77  
   48    49    50    56    51    52  
   45    53    54    58    59    60    66    77    78    81    55    61    62    63    64    46    47  
   53    54    58    77    55    61    46  
   47    53    55    66    77    78    81  
   77  
   49    50    56    57    65    69    73    51    52  
   50    56    57    65    51  
   56    57    65    51  
   52    56  
    0  
   54    58    59    60    66    67    68    77    55    61  
   58    59    60    66    55  
   61    62    63    64    58    77  
   57    65    69    70    71    72    73    74    75    76  
   65    69    73  
   59    60    66    67    68    77    78    81  
   60    66    67    68    77  
   66    67    68    77  
   62    63    64  
   63    64  
   64  
    0  
   69    70    71    72    73    74    75    76  
   67    68    77    78    79    80    81  
   68    77    78    81  
   77    78    81  
   70    71    72    73    74    75    76  
   71    72    73  
   72    73  
   73  
   74    75    76  
   75    76  
   76  
    0  
   78    79    80    81  
   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   0.167500   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   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660   0.205000   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   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   55   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   56   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   57   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   78   3.5000   0.0660   0.056200   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   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
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   268.000  1.529
   33    38   268.000  1.529
   33    42   268.000  1.529
   37    44   268.000  1.529
   37    77   275.000  1.510
   37    46   320.000  1.410
   44    45   340.000  1.090
   44    53   317.000  1.522
   44    55   320.000  1.410
   53    54   570.000  1.229
   53    58   317.000  1.522
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    66   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    77   275.000  1.510
   77    78   260.000  1.509
   77    81   335.000  1.432
   78    79   340.000  1.088
   78    80   340.000  1.088
   78    81   335.000  1.432
   55    61   320.000  1.410
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   46    47   553.000  0.945
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    48   268.000  1.529
   42    51   320.000  1.410
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    56   317.000  1.510
   56    57   340.000  1.080
   56    65   549.000  1.340
   65    69   317.000  1.510
   65    73   317.000  1.510
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   51    52   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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  111.63000
   29    33    38    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    37    44    58.35000  112.70000
   33    37    77    70.00000  112.37300
   33    37    46    50.00000  109.50000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    48    58.35000  112.70000
   33    42    51    50.00000  109.50000
   37    44    45    37.50000  110.70000
   37    44    53    63.00000  111.10000
   37    44    55    50.00000  109.50000
   37    77    66    58.35000  112.70000
   37    77    78    60.00000  120.94000
   37    77    81    80.00000  116.47100
   37    46    47    55.00000  108.50000
   44    53    54    80.00000  120.40000
   44    53    58    70.00000  116.00000
   44    55    61    60.00000  109.50000
   53    44    45    35.00000  109.50000
   53    58    59    35.00000  109.50000
   53    58    60    35.00000  109.50000
   53    58    66    63.00000  111.10000
   58    53    54    80.00000  120.40000
   58    66    67    37.50000  110.70000
   58    66    68    37.50000  110.70000
   58    66    77    70.00000  112.37300
   60    58    59    33.00000  107.80000
   66    58    59    37.50000  110.70000
   66    58    60    37.50000  110.70000
   66    77    78    60.00000  120.94000
   66    77    81    80.00000  116.47100
   68    66    67    33.00000  107.80000
   77    37    44    70.00000  112.37300
   77    66    67    45.00000  109.38400
   77    66    68    45.00000  109.38400
   77    78    79    37.50000  117.20000
   77    78    80    37.50000  117.20000
   77    78    81    15.00000   60.43100
   77    81    78    15.00000   59.14900
   80    78    79    35.00000  114.30000
   81    77    78    15.00000   60.43100
   81    78    79    50.00000  114.27700
   81    78    80    50.00000  114.27700
   55    44    45    35.00000  109.50000
   55    44    53    90.00000  108.74100
   55    61    62    35.00000  109.50000
   55    61    63    35.00000  109.50000
   55    61    64    35.00000  109.50000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   46    37    44    50.00000  109.50000
   46    37    77    50.00000  109.50000
   38    33    37    58.35000  112.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    37    58.35000  112.70000
   42    33    38    58.35000  112.70000
   42    48    49    37.50000  110.70000
   42    48    50    37.50000  110.70000
   42    48    56    70.00000  112.02700
   42    51    52    55.00000  108.50000
   48    42    43    37.50000  110.70000
   48    56    57    35.00000  117.00000
   48    56    65    70.00000  124.00000
   50    48    49    33.00000  107.80000
   56    48    49    35.00000  109.50000
   56    48    50    35.00000  109.50000
   56    65    69    70.00000  124.00000
   56    65    73    70.00000  124.00000
   65    56    57    35.00000  120.00000
   65    69    70    35.00000  109.50000
   65    69    71    35.00000  109.50000
   65    69    72    35.00000  109.50000
   65    73    74    35.00000  109.50000
   65    73    75    35.00000  109.50000
   65    73    76    35.00000  109.50000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   73    65    69    65.00000  117.92700
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   51    42    43    35.00000  109.50000
   51    42    48    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   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
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    44   0.44750  1.0 1.0
   29    33    37    44  -0.17800 -1.0 2.0
   29    33    37    44   0.20200  1.0 3.0
   29    33    37    77   0.44750  1.0 1.0
   29    33    37    77  -0.17800 -1.0 2.0
   29    33    37    77   0.20200  1.0 3.0
   29    33    37    46   0.56750  1.0 1.0
   29    33    37    46  -0.07550 -1.0 2.0
   29    33    37    46   0.20000  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    48   0.44750  1.0 1.0
   29    33    42    48  -0.17800 -1.0 2.0
   29    33    42    48   0.20200  1.0 3.0
   29    33    42    51   0.56750  1.0 1.0
   29    33    42    51  -0.07550 -1.0 2.0
   29    33    42    51   0.20000  1.0 3.0
   33    37    44    45   0.15000  1.0 3.0
   33    37    44    53  -0.95700  1.0 1.0
   33    37    44    53  -0.18200 -1.0 2.0
   33    37    44    53   0.29450  1.0 3.0
   33    37    44    55   0.62750  1.0 1.0
   33    37    44    55  -0.30950 -1.0 2.0
   33    37    44    55   0.27300  1.0 3.0
   33    37    77    66   0.56750  1.0 1.0
   33    37    77    66  -0.07550 -1.0 2.0
   33    37    77    66   0.20000  1.0 3.0
   33    37    77    78   0.07850  1.0 1.0
   33    37    77    78  -0.03950 -1.0 2.0
   33    37    77    78   0.67350  1.0 3.0
   33    37    77    81   0.02550  1.0 1.0
   33    37    77    81  -0.02600 -1.0 2.0
   33    37    77    81   1.20400  1.0 3.0
   33    37    46    47  -0.11600  1.0 1.0
   33    37    46    47  -0.09450 -1.0 2.0
   33    37    46    47   0.21250  1.0 3.0
   33    42    48    49   0.15000  1.0 3.0
   33    42    48    50   0.15000  1.0 3.0
   33    42    48    56   0.34400  1.0 1.0
   33    42    48    56   0.09450 -1.0 2.0
   33    42    48    56   0.11100  1.0 3.0
   33    42    51    52  -0.11600  1.0 1.0
   33    42    51    52  -0.09450 -1.0 2.0
   33    42    51    52   0.21250  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    41   0.15000  1.0 3.0
   37    33    42    43   0.15000  1.0 3.0
   37    33    42    48   0.56750  1.0 1.0
   37    33    42    48  -0.07550 -1.0 2.0
   37    33    42    48   0.20000  1.0 3.0
   37    33    42    51   0.86500  1.0 1.0
   37    33    42    51  -0.17500 -1.0 2.0
   37    33    42    51   0.20800  1.0 3.0
   37    44    53    54   0.30150 -1.0 2.0
   37    44    53    58   0.60050  1.0 1.0
   37    44    53    58   0.05600 -1.0 2.0
   37    44    53    58   0.26150  1.0 3.0
   37    44    55    61   0.06250  1.0 1.0
   37    44    55    61  -0.01100 -1.0 2.0
   37    44    55    61   0.28050  1.0 3.0
   37    77    78    79   0.15000  1.0 3.0
   37    77    78    80   0.15000  1.0 3.0
   37    77   -78    81   0.02550  1.0 1.0
   37    77   -78    81  -0.02600 -1.0 2.0
   37    77   -78    81   1.20400  1.0 3.0
   37    77   -81    78   0.06250  1.0 1.0
   37    77   -81    78  -0.01100 -1.0 2.0
   37    77   -81    78   0.28050  1.0 3.0
   44    37    77    66   0.56750  1.0 1.0
   44    37    77    66  -0.07550 -1.0 2.0
   44    37    77    66   0.20000  1.0 3.0
   44    37    77    78   0.07850  1.0 1.0
   44    37    77    78  -0.03950 -1.0 2.0
   44    37    77    78   0.67350  1.0 3.0
   44    37    77    81   0.02550  1.0 1.0
   44    37    77    81  -0.02600 -1.0 2.0
   44    37    77    81   1.20400  1.0 3.0
   44    37    46    47  -0.11600  1.0 1.0
   44    37    46    47  -0.09450 -1.0 2.0
   44    37    46    47   0.21250  1.0 3.0
   44    53    58    59   0.00000  1.0 1.0
   44    53    58    60   0.00000  1.0 1.0
   44    53   -58    66   0.60050  1.0 1.0
   44    53   -58    66   0.05600 -1.0 2.0
   44    53   -58    66   0.26150  1.0 3.0
   44    55    61    62   0.37050  1.0 3.0
   44    55    61    63   0.37050  1.0 3.0
   44    55    61    64   0.37050  1.0 3.0
   45    44    53    54   0.00000  1.0 1.0
   45    44    53    58   0.00000  1.0 1.0
   45    44    55    61   0.37050  1.0 3.0
   53    44    55    61  -1.11000  1.0 1.0
   53    44    55    61   0.50250 -1.0 2.0
   53    44    55    61   0.47450  1.0 3.0
   53    58    66    67  -0.11250  1.0 3.0
   53    58    66    68  -0.11250  1.0 3.0
   53    58    66    77  -0.95700  1.0 1.0
   53    58    66    77  -0.18200 -1.0 2.0
   53    58    66    77   0.29450  1.0 3.0
   54    53    58    59   0.00000  1.0 1.0
   54    53    58    60   0.00000  1.0 1.0
   54    53    58    66   0.30150 -1.0 2.0
   58    66   -77    37   0.56750  1.0 1.0
   58    66   -77    37  -0.07550 -1.0 2.0
   58    66   -77    37   0.20000  1.0 3.0
   58    66    77    78   0.07850  1.0 1.0
   58    66    77    78  -0.03950 -1.0 2.0
   58    66    77    78   0.67350  1.0 3.0
   58    66    77    81   0.02550  1.0 1.0
   58    66    77    81  -0.02600 -1.0 2.0
   58    66    77    81   1.20400  1.0 3.0
   59    58    66    67   0.15000  1.0 3.0
   59    58    66    68   0.15000  1.0 3.0
   59    58    66    77   0.15000  1.0 3.0
   60    58    66    67   0.15000  1.0 3.0
   60    58    66    68   0.15000  1.0 3.0
   60    58    66    77   0.15000  1.0 3.0
   66    77    78    79   0.15000  1.0 3.0
   66    77    78    80   0.15000  1.0 3.0
   66    77   -78    81   0.02550  1.0 1.0
   66    77   -78    81  -0.02600 -1.0 2.0
   66    77   -78    81   1.20400  1.0 3.0
   66    77   -81    78   0.06250  1.0 1.0
   66    77   -81    78  -0.01100 -1.0 2.0
   66    77   -81    78   0.28050  1.0 3.0
   67    66    77    37   0.15000  1.0 3.0
   67    66    77    78   0.15000  1.0 3.0
   67    66    77    81   0.23400  1.0 3.0
   68    66    77    37   0.15000  1.0 3.0
   68    66    77    78   0.15000  1.0 3.0
   68    66    77    81   0.23400  1.0 3.0
   77    37    44    45   0.15000  1.0 3.0
   77    37   -44    53  -0.95700  1.0 1.0
   77    37   -44    53  -0.18200 -1.0 2.0
   77    37   -44    53   0.29450  1.0 3.0
   77    37    44    55  -0.26800  1.0 1.0
   77    37    44    55   0.69150 -1.0 2.0
   77    37    44    55  -0.48750  1.0 3.0
   77    37    46    47  -0.11600  1.0 1.0
   77    37    46    47  -0.09450 -1.0 2.0
   77    37    46    47   0.21250  1.0 3.0
   79    78   -81    77   0.36800  1.0 3.0
   80    78   -81    77   0.36800  1.0 3.0
   81    77   -78    79   0.23400  1.0 3.0
   81    77   -78    80   0.23400  1.0 3.0
   55    44    53    54   0.30150 -1.0 2.0
   55    44    53    58   0.55300  1.0 1.0
   55    44    53    58   1.25850 -1.0 2.0
   55    44    53    58  -0.23600  1.0 3.0
   46    37    44    45   0.23400  1.0 3.0
   46    37    44    53  -0.09450  1.0 1.0
   46    37    44    53  -1.12950 -1.0 2.0
   46    37    44    53   0.54000  1.0 3.0
   46    37    44    55   3.69350  1.0 1.0
   46    37    44    55  -1.82950 -1.0 2.0
   46    37    77    66   0.86500  1.0 1.0
   46    37    77    66  -0.17500 -1.0 2.0
   46    37    77    66   0.20800  1.0 3.0
   46    37    77    78   0.86500  1.0 1.0
   46    37    77    78  -0.17500 -1.0 2.0
   46    37    77    78   0.20800  1.0 3.0
   46    37    77    81   3.69350  1.0 1.0
   46    37    77    81  -1.82950 -1.0 2.0
   38    33    37    44   0.56750  1.0 1.0
   38    33    37    44  -0.07550 -1.0 2.0
   38    33    37    44   0.20000  1.0 3.0
   38    33    37    77   0.47050  1.0 1.0
   38    33    37    77   0.03900 -1.0 2.0
   38    33    37    77   0.20100  1.0 3.0
   38    33    37    46   0.86500  1.0 1.0
   38    33    37    46  -0.17500 -1.0 2.0
   38    33    37    46   0.20800  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    48   0.56750  1.0 1.0
   38    33    42    48  -0.07550 -1.0 2.0
   38    33    42    48   0.20000  1.0 3.0
   38    33    42    51   0.86500  1.0 1.0
   38    33    42    51  -0.17500 -1.0 2.0
   38    33    42    51   0.20800  1.0 3.0
   42    33    37    44   0.56750  1.0 1.0
   42    33    37    44  -0.07550 -1.0 2.0
   42    33    37    44   0.20000  1.0 3.0
   42    33    37    77   0.47050  1.0 1.0
   42    33    37    77   0.03900 -1.0 2.0
   42    33    37    77   0.20100  1.0 3.0
   42    33    37    46   0.86500  1.0 1.0
   42    33    37    46  -0.17500 -1.0 2.0
   42    33    37    46   0.20800  1.0 3.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   42    48    56    57   0.00000  1.0 1.0
   42    48    56    65   0.09850  1.0 1.0
   42    48    56    65   0.15250 -1.0 2.0
   42    48    56    65  -0.50650  1.0 3.0
   43    42    48    49   0.15000  1.0 3.0
   43    42    48    50   0.15000  1.0 3.0
   43    42    48    56   0.15000  1.0 3.0
   43    42    51    52   0.19450  1.0 3.0
   48    42    51    52  -0.11600  1.0 1.0
   48    42    51    52  -0.09450 -1.0 2.0
   48    42    51    52   0.21250  1.0 3.0
   48    56    65    69   7.00000 -1.0 2.0
   48    56    65    73   7.00000 -1.0 2.0
   49    48    56    57   0.33100  1.0 3.0
   49    48    56    65   0.00000  1.0 1.0
   50    48    56    57   0.33100  1.0 3.0
   50    48    56    65   0.00000  1.0 1.0
   56    65    69    70   0.00000  1.0 1.0
   56    65    69    71   0.00000  1.0 1.0
   56    65    69    72   0.00000  1.0 1.0
   56    65    73    74   0.00000  1.0 1.0
   56    65    73    75   0.00000  1.0 1.0
   56    65    73    76   0.00000  1.0 1.0
   57    56    65    69   7.00000 -1.0 2.0
   57    56    65    73   7.00000 -1.0 2.0
   69    65    73    74   0.34800  1.0 3.0
   69    65    73    75   0.34800  1.0 3.0
   69    65    73    76   0.34800  1.0 3.0
   73    65    69    70   0.34800  1.0 3.0
   73    65    69    71   0.34800  1.0 3.0
   73    65    69    72   0.34800  1.0 3.0
   51    42    48    49   0.23400  1.0 3.0
   51    42    48    50   0.23400  1.0 3.0
   51    42    48    56   1.05650  1.0 1.0
   51    42    48    56   0.15600 -1.0 2.0
   51    42    48    56   0.53150  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
   44    58    53    54  10.50000 -1.0 2.0
   48    57    56    65  15.00000 -1.0 2.0
   69    73    65    56  15.00000 -1.0 2.0
END
