* LIGAND DATABASE FILE (OPLS2005)
*
001      78    78    138    194     401
    1     0 S   NP   _N1_     1    28.07787    97.36051   -22.16526
    2     1 S   H    _HN1     2     1.02951    75.47509   -31.90617
    3     1 S   H    _H1_     3     1.02828    35.14277   121.59658
    4     1 S   H    _H2_     4     1.02772   104.35345  -137.56459
    5     1 S   CT   _CA1     5     1.50173   137.87760    72.53079
    6     5 S   HC   _HA1     6     1.09563   105.18986    87.01084
    7     5 S   CO3  _C1_     7     1.53848   112.24016   -33.25534
    8     7 S   O2Z  _O11     8     1.26405   114.94483   -42.80844
    9     7 S   O2Z  _O12     9     1.26207   115.02872   135.98797
   10     5 S   CT   _CB1    10     1.53080   107.38631  -154.87816
   11    10 S   HC   HB11    11     1.09831   109.61940   -47.40280
   12    10 S   HC   HB12    12     1.09809   110.37379    69.28687
   13    10 S   CT   _CG1    13     1.52969   112.52004  -168.25524
   14    13 S   HC   HG11    14     1.09590   110.63716   -62.92101
   15    13 S   HC   HG12    15     1.09659   109.79183    56.24317
   16    13 S   C    _CD1    16     1.51840   112.20535   176.89991
   17    16 S   O    _OE1    17     1.22777   123.34194     7.53963
   18    16 S   N    _N2_    18     1.38372   111.74114  -173.08792
   19    18 S   H    _HN2    19     1.02080   119.08057     1.77012
   20    18 S   CT1  _CA2    20     1.45785   123.15580  -178.35956
   21    20 S   HC   _HA2    21     1.09739   108.48471    32.53743
   22    20 S   C    _C2_    22     1.52966   107.63778   -84.85362
   23    22 S   O    _O2_    23     1.22964   123.23096   -26.42547
   24    20 S   CT   _CB2    32     1.53284   111.83312   155.34921
   25    24 S   HC   HB21    33     1.09366   109.42488    58.43324
   26    24 S   HC   HB22    34     1.09516   110.62370   176.82639
   27    22 S   N    _N3_    24     1.38564   112.50260   156.16519
   28    27 S   H    _HN3    25     1.01647   120.35386    -2.22326
   29    24 S   S    _SG2    35     1.82582   110.91093   -63.18670
   30    27 S   CT   _CA3    26     1.45353   122.40921   178.67914
   31    30 S   HC   HA31    27     1.09572   107.74617   -56.71252
   32    30 S   HC   HA32    28     1.09567   107.65497    59.59447
   33    29 S   CT   _C7_    36     1.84373   100.19451   166.51560
   34    33 S   HC   _H6_    37     1.09714   105.90554    46.58937
   35    30 S   CO3  _C3_    29     1.52877   114.39002  -178.64405
   36    35 S   O2Z  _O31    30     1.26331   116.09105    -1.66107
   37    35 S   O2Z  _O32    31     1.26444   114.40575   178.33764
   38    33 S   CT   _C6_    38     1.54879   112.55873   -71.89721
   39    38 S   HC   _H5_    39     1.09484   109.08434    62.29866
   40    38 S   CT   _C5_    40     1.53990   110.89048  -178.89058
   41    40 S   HC   _H4_    41     1.09523   109.84128   173.68310
   42    38 S   OS   _O41    73     1.42614   110.68134   -58.00380
   43    40 S   CT   _C4_    42     1.54010   111.19954    53.31340
   44    43 S   HC   _H3_    43     1.09709   109.13207    65.76179
   45    40 S   OS   _O45    67     1.42936   108.13922   -67.35868
   46    42 S   P2   _P3_    74     1.63135   118.80590   131.78189
   47    46 S   O2Z  _O44    75     1.51237   109.56584   -64.78866
   48    46 S   O2Z  _O42    76     1.51044   109.61734    70.00456
   49    43 S   CT   _C9_    44     1.53918   113.04167   -54.18618
   50    49 S   HC   _H8_    45     1.09612   107.71976   175.75236
   51    43 S   OS   _O49    61     1.42626   110.21650  -175.24709
   52    45 S   P2   _P4_    68     1.62993   120.49402  -111.77145
   53    52 S   O2Z  _O48    69     1.51224   108.35417   175.49989
   54    52 S   O2Z  _O46    70     1.51184   110.31862   -50.54300
   55    46 S   OS   _O43    77     1.62993    98.41185  -176.91993
   56    55 S   HO   _H12    78     0.97905   116.20631    79.65261
   57    33 S   CT   _C8_    46     1.54943   109.28440   162.13778
   58    57 S   HC   _H7_    47     1.09766   108.48681   -59.56387
   59    49 S   OS   _O33    54     1.42774   110.25509   -65.80906
   60    51 S   P2   _P5_    62     1.63000   120.67257   -88.52974
   61    60 S   O2Z  _O52    63     1.51244   108.34505  -117.16159
   62    60 S   O2Z  _O50    64     1.51086   111.20073    18.07153
   63    52 S   OS   _O47    71     1.62980    99.49649    63.57395
   64    63 S   HO   _H13    72     0.97849   116.36092    81.28918
   65    57 S   OS   _O37    48     1.42673   110.90844    60.62721
   66    59 S   P1   _P1_    55     1.61305   119.18319  -128.45667
   67    66 S   O2Z  _O34    56     1.49900   115.50599    58.81912
   68    60 S   OS   _O51    65     1.63085    97.79302   130.89113
   69    68 S   HO   _H14    66     0.98550   115.55734   -67.91875
   70    65 S   P2   _P2_    49     1.63070   118.83941  -140.85954
   71    70 S   O2Z  _O40    50     1.51122   109.47956   -67.18107
   72    70 S   O2Z  _O38    51     1.51128   109.61274    67.73283
   73    66 S   OS   _O35    57     1.61340   104.19870   -67.86059
   74    73 S   HO   _H9_    58     0.97901   117.93939   165.95942
   75    66 S   OS   _O36    59     1.61362   103.66960  -175.35084
   76    75 S   HO   _H10    60     0.97884   117.76704  -167.63678
   77    70 S   OS   _O39    52     1.63008    98.27609  -179.31016
   78    77 S   HO   _H11    53     0.97876   116.04782    77.76475
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  16   8   2   1   1  17   7  16   7   8  15   7   7   4   3   2
  12   6   7   4   3   2   1   1   8   3   7   4   3   2   1   1
   5   5   4   1   1   4   3   2   3   1   1   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    57    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    57    58    65    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    57    58    65    70    59    45    42    46  
   38    39    40    49    57    58    65    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    57    58    65    51    45    52    42    46    47    48    55  
   40    41    43    57    45    42    46  
   41    43    44    49    50    57    59    51    60    45    52    53    54    63    42    46  
   43    44    49    51    45    52    42  
   46    47    48    55    56    43    45    57  
   44    49    50    57    58    65    59    66    51    60    61    62    68    45    52  
   49    50    57    59    51    60    45  
   52    53    54    63    64    49    51  
   47    48    55    56  
   48    55    56  
   55    56  
   50    57    58    65    70    59    66    67    73    75    51    60  
   57    58    65    59    66    51  
   60    61    62    68    69    57    59  
   53    54    63    64  
   54    63    64  
   63    64  
   56  
    0  
   58    65    70    71    72    77    59    66  
   65    70    59  
   66    67    73    74    75    76    65  
   61    62    68    69  
   62    68    69  
   68    69  
   64  
    0  
   70    71    72    77    78  
   67    73    74    75    76  
   73    74    75    76  
   69  
    0  
   71    72    77    78  
   72    77    78  
   77    78  
   74    75    76  
   75  
   76  
    0  
   78  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   48   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   49   3.5000   0.0660   0.212900   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   53   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   54   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   55   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   56   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   57   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   60   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   61   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   62   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   63   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   65   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   67   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   68   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   69   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   70   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   71   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   72   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   73   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   74   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   75   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   77   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.380000   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    57   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    49   268.000  1.529
   43    51   320.000  1.410
   49    50   340.000  1.090
   49    57   268.000  1.529
   49    59   320.000  1.410
   57    58   340.000  1.090
   57    65   320.000  1.410
   65    70   230.000  1.697
   70    71   525.000  1.480
   70    72   525.000  1.480
   70    77   230.000  1.697
   77    78   553.000  0.945
   59    66   405.000  1.623
   66    67   675.000  1.490
   66    73   405.000  1.623
   66    75   405.000  1.623
   73    74   553.000  0.945
   75    76   553.000  0.945
   51    60   230.000  1.697
   60    61   525.000  1.480
   60    62   525.000  1.480
   60    68   230.000  1.697
   68    69   553.000  0.945
   45    52   230.000  1.697
   52    53   525.000  1.480
   52    54   525.000  1.480
   52    63   230.000  1.697
   63    64   553.000  0.945
   42    46   230.000  1.697
   46    47   525.000  1.480
   46    48   525.000  1.480
   46    55   230.000  1.697
   55    56   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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    57    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    57    49    58.35000  112.70000
   33    57    58    37.50000  110.70000
   33    57    65    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    58.35000  112.70000
   38    40    45    50.00000  109.50000
   38    42    46   100.00000  120.50000
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    49    58.35000  112.70000
   40    43    51    50.00000  109.50000
   40    45    52   100.00000  120.50000
   43    40    41    37.50000  110.70000
   43    49    50    37.50000  110.70000
   43    49    57    58.35000  112.70000
   43    49    59    50.00000  109.50000
   43    51    60   100.00000  120.50000
   49    43    44    37.50000  110.70000
   49    57    58    37.50000  110.70000
   49    57    65    50.00000  109.50000
   49    59    66    75.00000  119.24600
   57    33    34    37.50000  110.70000
   57    33    38    58.35000  112.70000
   57    49    50    37.50000  110.70000
   57    65    70   100.00000  120.50000
   65    57    58    35.00000  109.50000
   65    70    71   100.00000  108.23000
   65    70    72   100.00000  108.23000
   65    70    77    45.00000  102.60000
   70    77    78    45.00000  108.50000
   72    70    71   140.00000  119.90000
   77    70    71   100.00000  108.23000
   77    70    72   100.00000  108.23000
   59    49    50    35.00000  109.50000
   59    49    57    50.00000  109.50000
   59    66    67   100.00000  115.86100
   59    66    73   120.00000  102.38000
   59    66    75   120.00000  102.38000
   66    73    74    50.00000  113.86100
   66    75    76    50.00000  113.86100
   73    66    67   100.00000  115.86100
   75    66    67   100.00000  115.86100
   75    66    73   120.00000  102.38000
   51    43    44    35.00000  109.50000
   51    43    49    50.00000  109.50000
   51    60    61   100.00000  108.23000
   51    60    62   100.00000  108.23000
   51    60    68    45.00000  102.60000
   60    68    69    45.00000  108.50000
   62    60    61   140.00000  119.90000
   68    60    61   100.00000  108.23000
   68    60    62   100.00000  108.23000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   45    52    53   100.00000  108.23000
   45    52    54   100.00000  108.23000
   45    52    63    45.00000  102.60000
   52    63    64    45.00000  108.50000
   54    52    53   140.00000  119.90000
   63    52    53   100.00000  108.23000
   63    52    54   100.00000  108.23000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    46    47   100.00000  108.23000
   42    46    48   100.00000  108.23000
   42    46    55    45.00000  102.60000
   46    55    56    45.00000  108.50000
   48    46    47   140.00000  119.90000
   55    46    47   100.00000  108.23000
   55    46    48   100.00000  108.23000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    57   0.01700  1.0 1.0
   24    29    33    57  -0.23550 -1.0 2.0
   24    29    33    57   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    57    49   0.44750  1.0 1.0
   29    33    57    49  -0.17800 -1.0 2.0
   29    33    57    49   0.20200  1.0 3.0
   29    33    57    58   0.15000  1.0 3.0
   29    33    57    65   0.56750  1.0 1.0
   29    33    57    65  -0.07550 -1.0 2.0
   29    33    57    65   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   0.56750  1.0 1.0
   33    38    40    43  -0.07550 -1.0 2.0
   33    38    40    43   0.20000  1.0 3.0
   33    38    40    45   0.62750  1.0 1.0
   33    38    40    45  -0.30950 -1.0 2.0
   33    38    40    45   0.27300  1.0 3.0
   33    38    42    46  -2.65550  1.0 1.0
   33    38    42    46  -0.22350 -1.0 2.0
   33    38    42    46   0.24150  1.0 3.0
   33    57    65    70  -2.65550  1.0 1.0
   33    57    65    70  -0.22350 -1.0 2.0
   33    57    65    70   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    57    49   0.15000  1.0 3.0
   34    33    57    58   0.15000  1.0 3.0
   34    33    57    65   0.23400  1.0 3.0
   38    33    57    49   0.56750  1.0 1.0
   38    33    57    49  -0.07550 -1.0 2.0
   38    33    57    49   0.20000  1.0 3.0
   38    33    57    58   0.15000  1.0 3.0
   38    33    57    65   0.62750  1.0 1.0
   38    33    57    65  -0.30950 -1.0 2.0
   38    33    57    65   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    49   0.56750  1.0 1.0
   38    40   -43    49  -0.07550 -1.0 2.0
   38    40   -43    49   0.20000  1.0 3.0
   38    40    43    51   0.62750  1.0 1.0
   38    40    43    51  -0.30950 -1.0 2.0
   38    40    43    51   0.27300  1.0 3.0
   38    40    45    52  -2.65550  1.0 1.0
   38    40    45    52  -0.22350 -1.0 2.0
   38    40    45    52   0.24150  1.0 3.0
   38    42    46    47   0.00000  1.0 1.0
   38    42    46    48   0.00000  1.0 1.0
   38    42    46    55   0.05050  1.0 1.0
   38    42    46    55  -1.30700 -1.0 2.0
   38    42    46    55   0.91550  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    46   0.03000  1.0 3.0
   40    38    42    46  -2.65550  1.0 1.0
   40    38    42    46  -0.22350 -1.0 2.0
   40    38    42    46   0.24150  1.0 3.0
   40    43    49    50   0.15000  1.0 3.0
   40    43    49    57   0.56750  1.0 1.0
   40    43    49    57  -0.07550 -1.0 2.0
   40    43    49    57   0.20000  1.0 3.0
   40    43    49    59   0.62750  1.0 1.0
   40    43    49    59  -0.30950 -1.0 2.0
   40    43    49    59   0.27300  1.0 3.0
   40    43    51    60  -2.65550  1.0 1.0
   40    43    51    60  -0.22350 -1.0 2.0
   40    43    51    60   0.24150  1.0 3.0
   40    45    52    53   0.00000  1.0 1.0
   40    45    52    54   0.00000  1.0 1.0
   40    45    52    63   0.05050  1.0 1.0
   40    45    52    63  -1.30700 -1.0 2.0
   40    45    52    63   0.91550  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    49   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    45    52   0.03000  1.0 3.0
   43    40    45    52  -2.65550  1.0 1.0
   43    40    45    52  -0.22350 -1.0 2.0
   43    40    45    52   0.24150  1.0 3.0
   43    49   -57    33   0.56750  1.0 1.0
   43    49   -57    33  -0.07550 -1.0 2.0
   43    49   -57    33   0.20000  1.0 3.0
   43    49    57    58   0.15000  1.0 3.0
   43    49    57    65   0.62750  1.0 1.0
   43    49    57    65  -0.30950 -1.0 2.0
   43    49    57    65   0.27300  1.0 3.0
   43    49    59    66  -2.65550  1.0 1.0
   43    49    59    66  -0.22350 -1.0 2.0
   43    49    59    66   0.24150  1.0 3.0
   43    51    60    61   0.00000  1.0 1.0
   43    51    60    62   0.00000  1.0 1.0
   43    51    60    68   0.05050  1.0 1.0
   43    51    60    68  -1.30700 -1.0 2.0
   43    51    60    68   0.91550  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    57   0.15000  1.0 3.0
   44    43    49    59   0.23400  1.0 3.0
   44    43    51    60   0.03000  1.0 3.0
   49    43    51    60  -2.65550  1.0 1.0
   49    43    51    60  -0.22350 -1.0 2.0
   49    43    51    60   0.24150  1.0 3.0
   49    57    65    70  -2.65550  1.0 1.0
   49    57    65    70  -0.22350 -1.0 2.0
   49    57    65    70   0.24150  1.0 3.0
   49    59    66    67   0.00000  1.0 1.0
   49    59    66    73   0.91800  1.0 1.0
   49    59    66    73   0.22900 -1.0 2.0
   49    59    66    73   0.32050  1.0 3.0
   49    59    66    75   0.91800  1.0 1.0
   49    59    66    75   0.22900 -1.0 2.0
   49    59    66    75   0.32050  1.0 3.0
   50    49    57    33   0.15000  1.0 3.0
   50    49    57    58   0.15000  1.0 3.0
   50    49    57    65   0.23400  1.0 3.0
   50    49    59    66   0.03000  1.0 3.0
   57    33    38    39   0.15000  1.0 3.0
   57    33   -38    40   0.56750  1.0 1.0
   57    33   -38    40  -0.07550 -1.0 2.0
   57    33   -38    40   0.20000  1.0 3.0
   57    33    38    42   0.62750  1.0 1.0
   57    33    38    42  -0.30950 -1.0 2.0
   57    33    38    42   0.27300  1.0 3.0
   57    49    59    66  -2.65550  1.0 1.0
   57    49    59    66  -0.22350 -1.0 2.0
   57    49    59    66   0.24150  1.0 3.0
   57    65    70    71   0.00000  1.0 1.0
   57    65    70    72   0.00000  1.0 1.0
   57    65    70    77   0.05050  1.0 1.0
   57    65    70    77  -1.30700 -1.0 2.0
   57    65    70    77   0.91550  1.0 3.0
   58    57    65    70   0.03000  1.0 3.0
   65    70    77    78   0.00000  1.0 1.0
   71    70    77    78   0.00000  1.0 1.0
   72    70    77    78   0.00000  1.0 1.0
   59    49    57    33   0.62750  1.0 1.0
   59    49    57    33  -0.30950 -1.0 2.0
   59    49    57    33   0.27300  1.0 3.0
   59    49    57    58   0.23400  1.0 3.0
   59    49    57    65   1.11900  1.0 1.0
   59    49    57    65  -1.16350 -1.0 2.0
   59    49    57    65  -0.34150  1.0 3.0
   59    66    73    74  -0.22900  1.0 1.0
   59    66    73    74   0.09450 -1.0 2.0
   59    66    73    74  -0.07800  1.0 3.0
   59    66    75    76  -0.22900  1.0 1.0
   59    66    75    76   0.09450 -1.0 2.0
   59    66    75    76  -0.07800  1.0 3.0
   67    66    73    74   0.00000  1.0 1.0
   67    66    75    76   0.00000  1.0 1.0
   73    66    75    76  -0.22900  1.0 1.0
   73    66    75    76   0.09450 -1.0 2.0
   73    66    75    76  -0.07800  1.0 3.0
   75    66    73    74  -0.22900  1.0 1.0
   75    66    73    74   0.09450 -1.0 2.0
   75    66    73    74  -0.07800  1.0 3.0
   51    43    49    50   0.23400  1.0 3.0
   51    43    49    57   0.62750  1.0 1.0
   51    43    49    57  -0.30950 -1.0 2.0
   51    43    49    57   0.27300  1.0 3.0
   51    43    49    59   1.11900  1.0 1.0
   51    43    49    59  -1.16350 -1.0 2.0
   51    43    49    59  -0.34150  1.0 3.0
   51    60    68    69   0.00000  1.0 1.0
   61    60    68    69   0.00000  1.0 1.0
   62    60    68    69   0.00000  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    49   0.62750  1.0 1.0
   45    40    43    49  -0.30950 -1.0 2.0
   45    40    43    49   0.27300  1.0 3.0
   45    40    43    51   1.11900  1.0 1.0
   45    40    43    51  -1.16350 -1.0 2.0
   45    40    43    51  -0.34150  1.0 3.0
   45    52    63    64   0.00000  1.0 1.0
   53    52    63    64   0.00000  1.0 1.0
   54    52    63    64   0.00000  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   1.11900  1.0 1.0
   42    38    40    45  -1.16350 -1.0 2.0
   42    38    40    45  -0.34150  1.0 3.0
   42    46    55    56   0.00000  1.0 1.0
   47    46    55    56   0.00000  1.0 1.0
   48    46    55    56   0.00000  1.0 1.0
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
END
