* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    152    236     447
    1     0 S   NP   _N1_     1    28.85206    95.34590   -20.33212
    2     1 S   H    _HN1     2     1.02781    82.77809   -60.88850
    3     1 S   H    _H1_     3     1.02961    93.16929    47.16637
    4     1 S   H    _H2_     4     1.02838    34.93361   162.90246
    5     1 S   CT   _CA1     5     1.50101   144.77690  -179.65508
    6     5 S   HC   _HA1     6     1.09581   105.24695    48.56002
    7     5 S   CO3  _C1_     7     1.53801   112.32702   -71.58951
    8     7 S   O2Z  _O11     8     1.26344   115.03047   -46.84627
    9     7 S   O2Z  _O12     9     1.26250   114.88528   132.35624
   10     5 S   CT   _CB1    10     1.53107   107.42501   166.32570
   11    10 S   HC   HB11    11     1.09814   109.30237   -52.04235
   12    10 S   HC   HB12    12     1.09821   110.45754    64.50729
   13    10 S   CT   _CG1    13     1.52966   112.59743  -173.24826
   14    13 S   HC   HG11    14     1.09557   110.19407   -62.36732
   15    13 S   HC   HG12    15     1.09637   110.14978    56.68067
   16    13 S   C    _CD1    16     1.51832   112.33811   176.85789
   17    16 S   O    _OE1    17     1.22717   123.23522   -11.43015
   18    16 S   N    _N2_    18     1.38570   111.62016   169.42677
   19    18 S   H    _HN2    19     1.01588   118.90553     0.54823
   20    18 S   CT1  _CA2    20     1.46162   123.62551  -179.26511
   21    20 S   HC   _HA2    21     1.09738   109.31138   -17.67034
   22    20 S   C    _C2_    22     1.53485   107.83642  -133.17279
   23    22 S   O    _O2_    23     1.23000   122.36957  -144.33554
   24    20 S   CT   _CB2    32     1.53662   111.72959   104.76874
   25    24 S   HC   HB21    33     1.09407   109.56010    52.30007
   26    24 S   HC   HB22    34     1.09309   109.56553   171.00424
   27    22 S   N    _N3_    24     1.38543   113.25153    42.89790
   28    27 S   H    _HN3    25     1.01536   118.91948    -0.47064
   29    24 S   S    _SG2    35     1.82861   111.78453   -69.15188
   30    27 S   CT   _CA3    26     1.45454   123.44650   175.13458
   31    30 S   HC   HA31    27     1.09523   109.22609    24.39310
   32    30 S   HC   HA32    28     1.09494   107.11658   141.40958
   33    29 S   CT   _C18    36     1.86553   101.70832   173.30783
   34    30 S   CO3  _C3_    29     1.52936   113.15514   -99.06983
   35    34 S   O2Z  _O31    30     1.26399   115.43310   -43.24139
   36    34 S   O2Z  _O32    31     1.26358   114.95856   137.68645
   37    33 S   CM   _C5_    37     1.54324   105.43349  -170.33700
   38    33 S   CT   _C13    56     1.53496   111.01162    66.41699
   39    38 S   HC   _H33    57     1.08951   115.92286    93.05330
   40    38 S   HC   _H34    58     1.09286   113.95132   -34.35578
   41    33 S   OS   _O24    59     1.44104   109.87234   -50.60437
   42    37 S   CM   _C4_    38     1.35272   128.14156   107.57711
   43    42 S   HC   _H28    39     1.09317   115.69671   177.50432
   44    37 S   CT   _C22    78     1.52273   116.41913   -73.00583
   45    44 S   HC   _H46    79     1.09630   111.41753   147.35061
   46    44 S   HC   _H47    80     1.09401   112.20264    27.51903
   47    42 S   CT   _C15    40     1.50854   133.79084    -1.16500
   48    47 S   HC   _H37    41     1.09766   104.12254  -152.07106
   49    44 S   OH   _O25    81     1.42190   109.14024   -93.09843
   50    49 S   HO   _H48    82     0.97241   107.03113  -179.01008
   51    47 S   CT   _C16    42     1.54603   114.21334    89.05607
   52    51 S   HC   _H38    43     1.09939   108.63401  -161.87765
   53    47 S   OS   _O26    67     1.44372   112.31313   -38.81895
   54    51 S   CM   _C6_    44     1.50004   116.99783    78.63418
   55    53 S   CO4  _C12    68     1.36437   116.62160  -150.60675
   56    55 S   O    _O22    69     1.22353   125.83997    -0.77556
   57    54 S   CO4  _C7_    45     1.47925   107.93033  -155.32919
   58    57 S   O    _O20    46     1.21710   127.32780  -167.12460
   59    54 S   CM   _C9_    64     1.33616   131.43513    24.00248
   60    59 S   HC   _H29    65     1.08374   121.86963     1.02946
   61    59 S   HC   _H30    66     1.08575   121.48043  -179.56299
   62    55 S   CM   _C11    70     1.48675   110.25681   179.30846
   63    57 S   OS   _O23    47     1.36229   106.62905    11.27575
   64    62 S   CM   _C10    71     1.34123   117.35617  -165.95732
   65    64 S   HC   _H31    72     1.08573   121.00844   179.92598
   66    64 S   HC   _H32    73     1.08534   122.52290     0.83767
   67    62 S   CT   _C20    74     1.49334   120.16221    14.65277
   68    67 S   HC   _H40    75     1.09212   110.08444   -63.98038
   69    67 S   HC   _H41    76     1.09412   110.59649    56.55067
   70    67 S   HC   _H42    77     1.09524   112.06573   176.43608
   71    51 S   CT   _C17    48     1.53431   117.56613   -38.70918
   72    71 S   HC   _H39    49     1.09548   113.28971    47.96528
   73    71 S   CT   _C14    50     1.53349   115.73280   -81.34463
   74    73 S   HC   _H35    51     1.09885   108.71464  -142.74785
   75    73 S   HC   _H36    52     1.09803   108.46461   -28.48839
   76    73 S   CT   _C19    53     1.53113   116.03053    94.75738
   77    76 S   CO4  _C8_    54     1.50574   114.03063    60.49066
   78    77 S   O    _O21    55     1.22316   125.11655    45.46912
   79    76 S   CT   _C21    60     1.52865   110.46835  -176.36202
   80    79 S   HC   _H43    61     1.09542   110.87210    63.76376
   81    79 S   HC   _H44    62     1.09530   111.47114   -57.44783
   82    79 S   HC   _H45    63     1.09566   111.48001  -177.60494
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  17   2   1   1  17  10   5   4  13  13   5   5   3   2  14   6
   1   1  16   8   7   9   9   3   8   3   4   1   1   7   6   6
   2   1   3   2   1   1   7   4   9   4   3   6   5   1   3   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    41    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    42    76    77    38    39    40    41    44  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    42    43    47    73    76    77    78    38    39    40    41    79    44    45    46    49  
   35    36  
   36  
    0  
   42    43    47    48    51    76    77    38    39    40    41    53    44    45    46    49    50  
   39    40    41    79    44    42    73    76    77    78  
   40    41    76    77    78  
   41    76    77    78  
   79    80    81    82    44    42    71    73    74    75    76    77    78  
   43    47    48    51    52    54    71    53    55    44    45    46    49  
   47    48    51    53    44  
   45    46    49    50    47  
   46    49    50  
   49    50  
   48    51    52    54    57    63    71    72    73    59    53    55    56    62  
   51    52    54    71    53    55  
   50  
    0  
   52    54    57    58    63    71    72    73    74    75    76    59    60    61    53    55  
   54    57    63    71    72    73    59    53  
   55    56    62    64    67    54    71  
   57    58    63    71    72    73    59    60    61  
   56    62    64    65    66    67    68    69    70  
   62    64    67  
   58    63    71    72    73    59    60    61  
   63    71    59  
   60    61    63    71  
   61  
    0  
   64    65    66    67    68    69    70  
   71    72    73    74    75    76  
   65    66    67    68    69    70  
   66    67  
   67  
   68    69    70  
   69    70  
   70  
    0  
   72    73    74    75    76    77    79  
   73    74    75    76  
   74    75    76    77    78    79    80    81    82  
   75    76    77    79  
   76    77    79  
   77    78    79    80    81    82  
   78    79    80    81    82  
   79  
   80    81    82  
   81    82  
   82  
    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  -0.316400   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   0.417900   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  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   42   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   63   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   64   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   73   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.248000   1.9750   1.7500   0.005000000  -0.741685710
   77   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   78   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   79   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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    38   268.000  1.529
   33    41   320.000  1.410
   37    42   549.000  1.340
   37    44   317.000  1.510
   42    43   340.000  1.080
   42    47   317.000  1.510
   47    48   340.000  1.090
   47    51   268.000  1.529
   47    53   320.000  1.410
   51    52   340.000  1.090
   51    54   317.000  1.510
   51    71   268.000  1.529
   54    57   320.000  1.462
   54    59   549.000  1.340
   57    58   570.000  1.229
   57    63   214.000  1.327
   63    71   320.000  1.410
   71    72   340.000  1.090
   71    73   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   268.000  1.529
   76    77   317.000  1.522
   76    41   320.000  1.410
   76    79   268.000  1.529
   77    78   570.000  1.229
   77    38   317.000  1.522
   38    39   340.000  1.090
   38    40   340.000  1.090
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   59    60   340.000  1.080
   59    61   340.000  1.080
   53    55   214.000  1.327
   55    56   570.000  1.229
   55    62   320.000  1.462
   62    64   549.000  1.340
   62    67   317.000  1.510
   64    65   340.000  1.080
   64    66   340.000  1.080
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    49   320.000  1.410
   49    50   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  112.20000
   29    33    38    75.00000  111.63000
   29    33    41    85.00000  114.68000
   33    37    42    70.00000  124.00000
   33    37    44    65.00000  117.92700
   33    38    77    63.00000  111.10000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    41    76    60.00000  109.50000
   37    42    43    35.00000  120.00000
   37    42    47    70.00000  124.00000
   37    44    45    35.00000  109.50000
   37    44    46    35.00000  109.50000
   37    44    49    90.00000  110.39200
   42    47    48    35.00000  109.50000
   42    47    51    70.00000  112.02700
   42    47    53    85.00000  110.90400
   47    42    43    35.00000  117.00000
   47    51    52    37.50000  110.70000
   47    51    54    70.00000  112.02700
   47    51    71    58.35000  112.70000
   47    53    55    83.00000  116.90000
   51    47    48    37.50000  110.70000
   51    54    57    65.00000  116.34900
   51    54    59    70.00000  124.00000
   51    71    63    50.00000  109.50000
   51    71    72    37.50000  110.70000
   51    71    73    58.35000  112.70000
   54    51    52    35.00000  109.50000
   54    57    58    80.00000  123.72100
   54    57    63    90.00000  111.29400
   54    59    60    35.00000  120.00000
   54    59    61    35.00000  120.00000
   57    63    71    83.00000  116.90000
   63    57    58    83.00000  123.40000
   63    71    72    35.00000  109.50000
   63    71    73    50.00000  109.50000
   71    51    52    37.50000  110.70000
   71    51    54    70.00000  112.02700
   71    73    74    37.50000  110.70000
   71    73    75    37.50000  110.70000
   71    73    76    58.35000  112.70000
   73    71    72    37.50000  110.70000
   73    76    77    63.00000  111.10000
   73    76    41    50.00000  109.50000
   73    76    79    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    37.50000  110.70000
   76    73    75    37.50000  110.70000
   76    77    78    80.00000  120.40000
   76    77    38    70.00000  116.00000
   76    79    80    37.50000  110.70000
   76    79    81    37.50000  110.70000
   76    79    82    37.50000  110.70000
   77    38    39    35.00000  109.50000
   77    38    40    35.00000  109.50000
   38    33    37    70.00000  112.02700
   38    77    78    80.00000  120.40000
   40    38    39    33.00000  107.80000
   41    33    37    85.00000  110.90400
   41    33    38    50.00000  109.50000
   41    76    77    90.00000  108.74100
   79    76    77    63.00000  111.10000
   79    76    41    50.00000  109.50000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   59    54    57    65.00000  118.96000
   61    59    60    35.00000  117.00000
   53    47    48    35.00000  109.50000
   53    47    51    50.00000  109.50000
   53    55    56    83.00000  123.40000
   53    55    62    90.00000  111.29400
   55    62    64    65.00000  118.96000
   55    62    67    65.00000  116.34900
   62    55    56    80.00000  123.72100
   62    64    65    35.00000  120.00000
   62    64    66    35.00000  120.00000
   62    67    68    35.00000  109.50000
   62    67    69    35.00000  109.50000
   62    67    70    35.00000  109.50000
   66    64    65    35.00000  117.00000
   67    62    64    70.00000  124.00000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   44    37    42    70.00000  124.00000
   44    49    50    55.00000  108.50000
   46    44    45    33.00000  107.80000
   49    44    45    35.00000  109.50000
   49    44    46    35.00000  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  -0.62250  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    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    41   0.13850  1.0 1.0
   24    29    33    41  -1.34450 -1.0 2.0
   24    29    33    41   0.57400  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    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    37    44   0.30250  1.0 1.0
   29    33    37    44  -0.14950 -1.0 2.0
   29    33    37    44   0.36900  1.0 3.0
   29    33    38    77   0.56750  1.0 1.0
   29    33    38    77  -0.07550 -1.0 2.0
   29    33    38    77   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    41    76   0.14700  1.0 1.0
   29    33    41    76  -1.16150 -1.0 2.0
   29    33    41    76   0.48700  1.0 3.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    47   7.00000 -1.0 2.0
   33    37    44    45   0.34800  1.0 3.0
   33    37    44    46   0.34800  1.0 3.0
   33    37    44    49   0.18000  1.0 1.0
   33    37    44    49   0.16450 -1.0 2.0
   33    37    44    49   0.04450  1.0 3.0
   37    33    38    77  -0.98800  1.0 1.0
   37    33    38    77   0.48800 -1.0 2.0
   37    33    38    77   0.76800  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    41    76  -0.77900  1.0 1.0
   37    33    41    76  -0.36900 -1.0 2.0
   37    33    41    76   0.40400  1.0 3.0
   37    42    47    48   0.00000  1.0 1.0
   37    42    47    51   0.09850  1.0 1.0
   37    42    47    51   0.15250 -1.0 2.0
   37    42    47    51  -0.50650  1.0 3.0
   37    42    47    53   0.39000  1.0 1.0
   37    42    47    53  -0.05800 -1.0 2.0
   37    42    47    53  -0.55150  1.0 3.0
   37    44    49    50  -0.07800  1.0 1.0
   37    44    49    50  -0.21500 -1.0 2.0
   37    44    49    50  -0.03150  1.0 3.0
   42    37    44    45   0.00000  1.0 1.0
   42    37    44    46   0.00000  1.0 1.0
   42    37    44    49   0.67800  1.0 1.0
   42    37    44    49   0.47050 -1.0 2.0
   42    37    44    49  -0.62500  1.0 3.0
   42    47    51    52   0.15000  1.0 3.0
   42    47    51    54   0.31000  1.0 1.0
   42    47    51    54   0.14700 -1.0 2.0
   42    47    51    54   0.07550  1.0 3.0
   42    47    51    71   0.34400  1.0 1.0
   42    47    51    71   0.09450 -1.0 2.0
   42    47    51    71   0.11100  1.0 3.0
   42    47    53    55  -0.82050  1.0 1.0
   42    47    53    55   0.00600 -1.0 2.0
   42    47    53    55   0.04400  1.0 3.0
   43    42    47    48   0.33100  1.0 3.0
   43    42    47    51   0.00000  1.0 1.0
   43    42    47    53   0.00000  1.0 1.0
   47    51    54    57   0.09700  1.0 1.0
   47    51    54    57   0.15600 -1.0 2.0
   47    51    54    57  -0.50800  1.0 3.0
   47    51    54    59   0.09850  1.0 1.0
   47    51    54    59   0.15250 -1.0 2.0
   47    51    54    59  -0.50650  1.0 3.0
   47    51    71    63   0.62750  1.0 1.0
   47    51    71    63  -0.30950 -1.0 2.0
   47    51    71    63   0.27300  1.0 3.0
   47    51    71    72   0.15000  1.0 3.0
   47    51    71    73   0.56750  1.0 1.0
   47    51    71    73  -0.07550 -1.0 2.0
   47    51    71    73   0.20000  1.0 3.0
   47    53    55    56   3.00000 -1.0 2.0
   47    53    55    62   2.00000 -1.0 2.0
   48    47    51    52   0.15000  1.0 3.0
   48    47    51    54   0.15000  1.0 3.0
   48    47    51    71   0.15000  1.0 3.0
   48    47    53    55   0.08050  1.0 3.0
   51    47    53    55  -0.25900  1.0 1.0
   51    47    53    55  -0.47000 -1.0 2.0
   51    47    53    55   0.11750  1.0 3.0
   51    54    57    58  -0.64400  1.0 1.0
   51    54    57    58   0.26850 -1.0 2.0
   51    54   -57    63  -0.15000  1.0 1.0
   51    54   -57    63   0.89550 -1.0 2.0
   51    54   -57    63  -0.06900  1.0 3.0
   51    54    59    60   7.00000 -1.0 2.0
   51    54    59    61   7.00000 -1.0 2.0
   51    71    73    74   0.15000  1.0 3.0
   51    71    73    75   0.15000  1.0 3.0
   51    71    73    76   0.56750  1.0 1.0
   51    71    73    76  -0.07550 -1.0 2.0
   51    71    73    76   0.20000  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   52    51    54    59   0.00000  1.0 1.0
   52    51    71    63   0.23400  1.0 3.0
   52    51    71    72   0.15000  1.0 3.0
   52    51    71    73   0.15000  1.0 3.0
   54    51   -71    63   0.61850  1.0 1.0
   54    51   -71    63  -0.22750 -1.0 2.0
   54    51   -71    63   0.15300  1.0 3.0
   54    51    71    72   0.15000  1.0 3.0
   54    51    71    73   0.34400  1.0 1.0
   54    51    71    73   0.09450 -1.0 2.0
   54    51    71    73   0.11100  1.0 3.0
   54    57   -63    71   2.00000 -1.0 2.0
   57    54    59    60   7.00000 -1.0 2.0
   57    54    59    61   7.00000 -1.0 2.0
   57    63   -71    51  -0.25900  1.0 1.0
   57    63   -71    51  -0.47000 -1.0 2.0
   57    63   -71    51   0.11750  1.0 3.0
   57    63    71    72   0.08050  1.0 3.0
   57    63    71    73  -0.25900  1.0 1.0
   57    63    71    73  -0.47000 -1.0 2.0
   57    63    71    73   0.11750  1.0 3.0
   58    57    63    71   3.00000 -1.0 2.0
   63    71    73    74   0.23400  1.0 3.0
   63    71    73    75   0.23400  1.0 3.0
   63    71    73    76   0.62750  1.0 1.0
   63    71    73    76  -0.30950 -1.0 2.0
   63    71    73    76   0.27300  1.0 3.0
   71    51   -54    57   0.09700  1.0 1.0
   71    51   -54    57   0.15600 -1.0 2.0
   71    51   -54    57  -0.50800  1.0 3.0
   71    51    54    59   0.09850  1.0 1.0
   71    51    54    59   0.15250 -1.0 2.0
   71    51    54    59  -0.50650  1.0 3.0
   71    73    76    77  -0.95700  1.0 1.0
   71    73    76    77  -0.18200 -1.0 2.0
   71    73    76    77   0.29450  1.0 3.0
   71    73    76    41   0.62750  1.0 1.0
   71    73    76    41  -0.30950 -1.0 2.0
   71    73    76    41   0.27300  1.0 3.0
   71    73    76    79   0.56750  1.0 1.0
   71    73    76    79  -0.07550 -1.0 2.0
   71    73    76    79   0.20000  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    75   0.15000  1.0 3.0
   72    71    73    76   0.15000  1.0 3.0
   73    76    77    78   0.30150 -1.0 2.0
   73    76    77    38   0.60050  1.0 1.0
   73    76    77    38   0.05600 -1.0 2.0
   73    76    77    38   0.26150  1.0 3.0
   73    76    41    33   0.06250  1.0 1.0
   73    76    41    33  -0.01100 -1.0 2.0
   73    76    41    33   0.28050  1.0 3.0
   73    76    79    80   0.15000  1.0 3.0
   73    76    79    81   0.15000  1.0 3.0
   73    76    79    82   0.15000  1.0 3.0
   74    73    76    77  -0.11250  1.0 3.0
   74    73    76    41   0.23400  1.0 3.0
   74    73    76    79   0.15000  1.0 3.0
   75    73    76    77  -0.11250  1.0 3.0
   75    73    76    41   0.23400  1.0 3.0
   75    73    76    79   0.15000  1.0 3.0
   76    77   -38    33   0.60050  1.0 1.0
   76    77   -38    33   0.05600 -1.0 2.0
   76    77   -38    33   0.26150  1.0 3.0
   76    77    38    39   0.00000  1.0 1.0
   76    77    38    40   0.00000  1.0 1.0
   77    76   -41    33  -1.11000  1.0 1.0
   77    76   -41    33   0.50250 -1.0 2.0
   77    76   -41    33   0.47450  1.0 3.0
   77    76    79    80  -0.11250  1.0 3.0
   77    76    79    81  -0.11250  1.0 3.0
   77    76    79    82  -0.11250  1.0 3.0
   78    77    38    33   0.30150 -1.0 2.0
   78    77    38    39   0.00000  1.0 1.0
   78    77    38    40   0.00000  1.0 1.0
   38    33    37    42   0.09850  1.0 1.0
   38    33    37    42   0.15250 -1.0 2.0
   38    33    37    42  -0.50650  1.0 3.0
   38    33    37    44   0.46850  1.0 1.0
   38    33    37    44   0.08550 -1.0 2.0
   38    33    37    44   0.09800  1.0 3.0
   38    33   -41    76   0.06250  1.0 1.0
   38    33   -41    76  -0.01100 -1.0 2.0
   38    33   -41    76   0.28050  1.0 3.0
   41    33    37    42   0.39000  1.0 1.0
   41    33    37    42  -0.05800 -1.0 2.0
   41    33    37    42  -0.55150  1.0 3.0
   41    33    37    44   0.09700  1.0 1.0
   41    33    37    44   0.15600 -1.0 2.0
   41    33    37    44  -0.50800  1.0 3.0
   41    33   -38    77  -0.09450  1.0 1.0
   41    33   -38    77  -1.12950 -1.0 2.0
   41    33   -38    77   0.54000  1.0 3.0
   41    33    38    39   0.23400  1.0 3.0
   41    33    38    40   0.23400  1.0 3.0
   41    76    77    78   0.30150 -1.0 2.0
   41    76   -77    38   0.55300  1.0 1.0
   41    76   -77    38   1.25850 -1.0 2.0
   41    76   -77    38  -0.23600  1.0 3.0
   41    76    79    80   0.23400  1.0 3.0
   41    76    79    81   0.23400  1.0 3.0
   41    76    79    82   0.23400  1.0 3.0
   79    76    77    78   0.30150 -1.0 2.0
   79    76    77    38   0.60050  1.0 1.0
   79    76    77    38   0.05600 -1.0 2.0
   79    76    77    38   0.26150  1.0 3.0
   79    76    41    33   0.06250  1.0 1.0
   79    76    41    33  -0.01100 -1.0 2.0
   79    76    41    33   0.28050  1.0 3.0
   59    54    57    58   1.00000 -1.0 2.0
   59    54    57    63  -0.56150  1.0 1.0
   59    54    57    63   2.19150 -1.0 2.0
   53    47    51    52   0.23400  1.0 3.0
   53    47    51    54   0.61850  1.0 1.0
   53    47    51    54  -0.22750 -1.0 2.0
   53    47    51    54   0.15300  1.0 3.0
   53    47    51    71   0.62750  1.0 1.0
   53    47    51    71  -0.30950 -1.0 2.0
   53    47    51    71   0.27300  1.0 3.0
   53    55    62    64  -0.56150  1.0 1.0
   53    55    62    64   2.19150 -1.0 2.0
   53    55    62    67  -0.15000  1.0 1.0
   53    55    62    67   0.89550 -1.0 2.0
   53    55    62    67  -0.06900  1.0 3.0
   55    62    64    65   7.00000 -1.0 2.0
   55    62    64    66   7.00000 -1.0 2.0
   55    62    67    68   0.15000  1.0 3.0
   55    62    67    69   0.15000  1.0 3.0
   55    62    67    70   0.15000  1.0 3.0
   56    55    62    64   1.00000 -1.0 2.0
   56    55    62    67  -0.64400  1.0 1.0
   56    55    62    67   0.26850 -1.0 2.0
   64    62    67    68   0.00000  1.0 1.0
   64    62    67    69   0.00000  1.0 1.0
   64    62    67    70   0.00000  1.0 1.0
   67    62    64    65   7.00000 -1.0 2.0
   67    62    64    66   7.00000 -1.0 2.0
   44    37    42    43   7.00000 -1.0 2.0
   44    37    42    47   7.00000 -1.0 2.0
   45    44    49    50   0.19450  1.0 3.0
   46    44    49    50   0.19450  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   33    44    37    42   1.10000 -1.0 2.0
   47    43    42    37   1.10000 -1.0 2.0
   51    57    54    59   1.10000 -1.0 2.0
   54    63    57    58  10.50000 -1.0 2.0
   76    38    77    78  10.50000 -1.0 2.0
   60    61    59    54   1.10000 -1.0 2.0
   53    62    55    56  10.50000 -1.0 2.0
   55    67    62    64  15.00000 -1.0 2.0
   65    66    64    62  15.00000 -1.0 2.0
END
