* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    151    241     435
    1     0 S   NP   _N1_     1    28.67888    96.16070   -20.80538
    2     1 S   H    _HN1     2     1.02966    86.26672    40.72517
    3     1 S   H    _H1_     3     1.02830    38.70937   164.06490
    4     1 S   H    _H2_     4     1.02771    84.61037   -68.13463
    5     1 S   CT   _CA1     5     1.50159   149.44227   165.70222
    6     5 S   HC   _HA1     6     1.09571   105.21343    58.02161
    7     5 S   CO3  _C1_     7     1.53893   112.45604   -62.07223
    8     7 S   O2Z  _O11     8     1.26358   115.04912   -38.82746
    9     7 S   O2Z  _O12     9     1.26262   114.96080   140.23839
   10     5 S   CT   _CB1    10     1.53092   107.36186   175.96333
   11    10 S   HC   HB11    11     1.09823   109.48684   -49.73468
   12    10 S   HC   HB12    12     1.09772   110.21861    66.69296
   13    10 S   CT   _CG1    13     1.52972   112.74089  -170.77832
   14    13 S   HC   HG11    14     1.09539   110.49034   -60.19952
   15    13 S   HC   HG12    15     1.09640   110.02169    58.88322
   16    13 S   C    _CD1    16     1.51821   112.39863   179.20969
   17    16 S   O    _OE1    17     1.22701   123.33249    -8.08772
   18    16 S   N    _N2_    18     1.38582   111.54355   172.29179
   19    18 S   H    _HN2    19     1.01602   118.88693     1.01143
   20    18 S   CT1  _CA2    20     1.46232   123.64199  -178.98201
   21    20 S   HC   _HA2    21     1.09732   109.40517   -15.12953
   22    20 S   C    _C2_    22     1.53443   108.15113  -130.74391
   23    22 S   O    _O2_    23     1.23003   122.28001  -145.74407
   24    20 S   CT   _CB2    32     1.53564   111.19846   107.22829
   25    24 S   HC   HB21    33     1.09354   109.21878    52.50196
   26    24 S   HC   HB22    34     1.09457   110.27505   171.00036
   27    22 S   N    _N3_    24     1.38517   113.32271    41.65554
   28    27 S   H    _HN3    25     1.01530   118.92700    -0.58350
   29    24 S   S    _SG2    35     1.83176   111.31293   -70.29579
   30    27 S   CT   _CA3    26     1.45454   123.46108   175.03249
   31    30 S   HC   HA31    27     1.09522   109.24991    23.98526
   32    30 S   HC   HA32    28     1.09495   107.11253   141.00920
   33    29 S   CT   _C7_    36     1.84854   103.25167   155.40520
   34    30 S   CO3  _C3_    29     1.52933   113.13451   -99.49135
   35    34 S   O2Z  _O31    30     1.26402   115.42771   -43.30884
   36    34 S   O2Z  _O32    31     1.26357   114.96296   137.62318
   37    33 S   CO4  _C6_    37     1.52618   110.21926    32.79751
   38    37 S   O    _O33    38     1.23294   122.35039  -103.98112
   39    33 S   NTH0 _N5_    56     1.47723   117.36410   -95.43809
   40    37 S   CT   _C5_    39     1.53346   117.16948    74.45663
   41    40 S   HC   _H4_    40     1.09741   106.45617  -115.78182
   42    40 S   CD   _C4_    41     1.51601   115.58804     2.72412
   43    40 S   CT   _C18    75     1.52588   109.75454   126.21936
   44    43 S   HC   _H19    76     1.09582   111.23334   -61.49582
   45    43 S   HC   _H20    77     1.09534   111.21090   178.54869
   46    43 S   HC   _H21    78     1.09520   111.13510    58.31590
   47    42 S   CO4  _C9_    42     1.51224   118.65475    27.37732
   48    47 S   O    _O34    43     1.21939   118.82283   167.62834
   49    42 S   NI   _N4_    73     1.29241   121.69290  -153.44606
   50    49 S   H    _H3_    74     1.02775   109.91934  -179.38611
   51    33 S   CT   _C8_    44     1.53902   112.69192   150.08540
   52    51 S   HC   _H5_    45     1.10593   108.42560  -165.35078
   53    51 S   CT   _C10    46     1.53176   106.11411    82.44722
   54    53 S   HC   _H6_    47     1.10074   106.91611   149.75179
   55    53 S   CO   _C11    48     1.55673   100.67647    36.01452
   56    53 S   CT   _C16    64     1.53175   116.88338   -92.74882
   57    56 S   HC   _H15    65     1.09022   113.22631    60.93309
   58    56 S   HC   _H16    66     1.09417   110.20527   -60.31312
   59    55 S   C3T  _C14    49     1.50224   117.72499  -133.68654
   60    59 S   HC   _H8_    50     1.07978   115.93326   -90.31590
   61    55 S   OS   _O35    59     1.44746   104.25022   104.01663
   62    56 S   OS   _O36    67     1.44097   108.45669  -177.11378
   63    59 S   C3T  _C13    51     1.48621   107.19256   132.25716
   64    63 S   HC   _H7_    52     1.07866   120.61338   133.29625
   65    61 S   CT   _C15    60     1.41925   117.32024  -166.88069
   66    65 S   HC   _H12    61     1.09383   107.82767  -176.17766
   67    65 S   HC   _H13    62     1.09320   110.93644    66.15113
   68    65 S   HC   _H14    63     1.09288   111.63913   -57.85773
   69    62 S   CO4  _C17    68     1.36135   115.94758  -173.95918
   70    69 S   O    _O37    69     1.22510   125.56632    -1.07484
   71    63 S   CT   _C12    53     1.49666   108.95345    -4.69728
   72    71 S   HC   _H9_    54     1.09570   108.81438   110.05627
   73    71 S   HC   _H10    55     1.09025   111.83929  -132.76813
   74    59 S   NTH  _N6_    57     1.46163   124.57414    68.61762
   75    74 S   H    _H11    58     1.01948   111.57243   -11.71043
   76    69 S   N    _N7_    70     1.36851   110.19934   178.95620
   77    76 S   H    _H17    71     1.01317   121.01212  -179.95577
   78    76 S   H    _H18    72     1.01322   121.03817    -0.26834
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  11   5   4   3
  21   2   1   1  16   6  18  11   7  11   5   2   1   1   9   4
   2   1  11   4  14   7  18   8   3   2  10   6   7   5   6   5
   3   2   1   1   4   3   4   2   1   1   1   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    51    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    47    51    52    53    55    71    39  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    42    47    48    51    52    53    54    55    59    63    71    72    73    39    61    56    43  
   35    36  
   36  
    0  
   38    40    41    42    47    51    52    53    55    71    39    49    43    44    45    46  
   40    41    42    51    39    43  
   74    61    65    56    40    47    51    52    53    54    55    59    60    63    64    71    72    73  
   41    42    47    48    51    49    50    43    44    45    46  
   42    47    49    43    44    45    46  
   47    48    51    52    53    49    50    43    44    45    46  
   44    45    46    47    49  
   45    46  
   46  
    0  
   48    51    52    53    54    55    56    49    50  
   51    52    53    49  
   50    51  
    0  
   52    53    54    55    59    71    61    56    57    58    62  
   53    54    55    56  
   54    55    59    60    63    71    74    61    65    56    57    58    62    69  
   55    59    61    56    57    58    62  
   59    60    63    64    71    72    73    74    75    61    65    66    67    68    56    57    58    62  
   57    58    62    69    70    76    59    61  
   58    62    69  
   62    69  
   60    63    64    71    72    73    74    75    61    65  
   63    64    71    74    75    61  
   65    66    67    68    63    71    74  
   69    70    76    77    78  
   64    71    72    73    74    75  
   71    72    73    74    75  
   66    67    68  
   67    68  
   68  
    0  
   70    76    77    78  
   76    77    78  
   72    73    74    75  
   73    74  
   74  
   75  
    0  
   77    78  
   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   0.377500   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   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.3000   0.1700  -0.542500   1.9050   1.6860   0.051222218  -2.220205820
   40   3.5000   0.0660  -0.023900   1.9750   1.7500   0.005000000  -0.741685710
   41   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   49   3.2800   0.1700  -0.672400   1.8540   1.6400   0.005000000   0.000000000
   50   0.5000   0.0300   0.282700   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.322500   1.9750   1.7500   0.005000000  -0.741685710
   56   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   58   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   59   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   63   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   3.7500   0.1050   0.632500   1.9250   1.7000   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.497000   1.8100   1.6000   0.001000000  -1.480495490
   71   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.3000   0.1700  -0.625000   2.1120   1.8750   0.051222218  -2.220205820
   75   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   76   3.2500   0.1700  -0.883900   1.8100   1.6000   0.054801302  -1.445846770
   77   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
   78   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.522
   33    51   268.000  1.529
   33    39   310.000  1.447
   37    38   570.000  1.229
   37    40   317.000  1.522
   40    41   340.000  1.090
   40    42   270.000  1.508
   40    43   268.000  1.529
   42    47   275.000  1.494
   42    49   500.000  1.261
   47    48   570.000  1.229
   47    51   317.000  1.522
   51    52   340.000  1.090
   51    53   268.000  1.529
   53    54   340.000  1.090
   53    55   250.000  1.527
   53    56   268.000  1.529
   55    59   275.000  1.510
   55    39   310.000  1.447
   55    61   320.000  1.380
   59    60   340.000  1.088
   59    63   260.000  1.509
   59    74   315.000  1.448
   63    64   340.000  1.088
   63    71   275.000  1.510
   63    74   315.000  1.448
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    39   310.000  1.447
   74    75   500.000  1.015
   61    65   320.000  1.410
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    62   320.000  1.410
   62    69   214.000  1.327
   69    70   570.000  1.229
   69    76   435.000  1.380
   76    77   434.000  1.010
   76    78   434.000  1.010
   49    50   434.000  1.010
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  110.18000
   29    33    51    75.00000  111.63000
   29    33    39    85.00000  109.00000
   33    37    38    80.00000  120.40000
   33    37    40    70.00000  116.00000
   33    51    47    63.00000  111.10000
   33    51    52    37.50000  110.70000
   33    51    53    58.35000  112.70000
   33    39    55    80.00000  110.40700
   33    39    71    80.00000  110.40700
   37    40    41    35.00000  109.50000
   37    40    42    70.00000  109.29000
   37    40    43    63.00000  111.10000
   40    37    38    80.00000  120.40000
   40    42    47    60.00000  116.68000
   40    42    49    65.00000  122.10100
   40    43    44    37.50000  110.70000
   40    43    45    37.50000  110.70000
   40    43    46    37.50000  110.70000
   42    40    41    45.00000  109.49600
   42    47    48    75.00000  122.07900
   42    47    51    60.00000  115.38000
   42    49    50    35.00000  113.00000
   47    51    52    35.00000  109.50000
   47    51    53    63.00000  111.10000
   51    33    37    63.00000  111.10000
   51    47    48    80.00000  120.40000
   51    53    54    37.50000  110.70000
   51    53    55    75.00000  109.43000
   51    53    56    58.35000  112.70000
   53    51    52    37.50000  110.70000
   53    55    59    65.00000  112.71400
   53    55    39    75.00000  113.73300
   53    55    61    90.00000  108.56700
   53    56    57    37.50000  110.70000
   53    56    58    37.50000  110.70000
   53    56    62    50.00000  109.50000
   55    53    54    45.00000  108.72000
   55    59    60    40.00000  115.04500
   55    59    63    60.00000  120.94000
   55    59    74    80.00000  104.84000
   55    39    71    80.00000  110.40700
   55    61    65    60.00000  109.50000
   59    63    64    37.50000  117.20000
   59    63    71    60.00000  120.94000
   59    63    74    30.00000   60.00000
   59    74    63    10.00000   60.00000
   59    74    75    50.00000  109.23200
   63    59    60    37.50000  117.20000
   63    71    72    45.00000  109.38400
   63    71    73    45.00000  109.38400
   63    71    39    75.00000  113.73300
   63    74    75    50.00000  109.23200
   71    63    64    40.00000  115.04500
   73    71    72    33.00000  107.80000
   39    33    37    75.00000  112.82000
   39    33    51    75.00000  113.73300
   39    55    59    75.00000  113.73300
   39    71    72    50.00000  110.15500
   39    71    73    50.00000  110.15500
   74    59    60    50.00000  110.59500
   74    59    63    30.00000   60.00000
   74    63    64    50.00000  110.59500
   74    63    71    80.00000  111.29100
   61    55    59    90.00000  108.56700
   61    55    39   100.00000  112.06800
   61    65    66    35.00000  109.50000
   61    65    67    35.00000  109.50000
   61    65    68    35.00000  109.50000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   56    53    54    37.50000  110.70000
   56    53    55    75.00000  109.43000
   56    62    69    83.00000  116.90000
   58    56    57    33.00000  107.80000
   62    56    57    35.00000  109.50000
   62    56    58    35.00000  109.50000
   62    69    70    83.00000  123.40000
   62    69    76   110.00000  108.75700
   69    76    77    50.00000  116.34900
   69    76    78    50.00000  116.34900
   76    69    70    85.00000  125.96000
   78    76    77    35.00000  120.00000
   49    42    47    60.00000  126.98800
   43    40    41    37.50000  110.70000
   43    40    42    70.00000  111.76100
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  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    51   0.01700  1.0 1.0
   24    29    33    51  -0.23550 -1.0 2.0
   24    29    33    51   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.30150 -1.0 2.0
   29    33    37    40   0.65300  1.0 1.0
   29    33    37    40  -0.03850 -1.0 2.0
   29    33    37    40   0.33900  1.0 3.0
   29    33    51    47   0.56750  1.0 1.0
   29    33    51    47  -0.07550 -1.0 2.0
   29    33    51    47   0.20000  1.0 3.0
   29    33    51    52   0.15000  1.0 3.0
   29    33    51    53   0.44750  1.0 1.0
   29    33    51    53  -0.17800 -1.0 2.0
   29    33    51    53   0.20200  1.0 3.0
   29    33    39    55   0.23200  1.0 1.0
   29    33    39    55   0.02100 -1.0 2.0
   29    33    39    55   0.24950  1.0 3.0
   29    33    39    71   0.23200  1.0 1.0
   29    33    39    71   0.02100 -1.0 2.0
   29    33    39    71   0.24950  1.0 3.0
   33    37    40    41   0.00000  1.0 1.0
   33    37    40    42   0.65300  1.0 1.0
   33    37    40    42  -0.03850 -1.0 2.0
   33    37    40    42   0.33900  1.0 3.0
   33    37    40    43   0.60050  1.0 1.0
   33    37    40    43   0.05600 -1.0 2.0
   33    37    40    43   0.26150  1.0 3.0
   33    51    53    54   0.15000  1.0 3.0
   33    51   -53    55   3.97050  1.0 1.0
   33    51    53    56   0.56750  1.0 1.0
   33    51    53    56  -0.07550 -1.0 2.0
   33    51    53    56   0.20000  1.0 3.0
   37    33    51    47   0.11950  1.0 1.0
   37    33    51    47   0.20300 -1.0 2.0
   37    33    51    47  -0.70800  1.0 3.0
   37    33    51    52  -0.11250  1.0 3.0
   37    33    51    53  -0.95700  1.0 1.0
   37    33    51    53  -0.18200 -1.0 2.0
   37    33    51    53   0.29450  1.0 3.0
   37    33    39    55  -1.76800  1.0 1.0
   37    33    39    55   1.02600 -1.0 2.0
   37    33    39    55   0.19700  1.0 3.0
   37    33    39    71  -1.76800  1.0 1.0
   37    33    39    71   1.02600 -1.0 2.0
   37    33    39    71   0.19700  1.0 3.0
   37    40   -42    47   0.00000  1.0 1.0
   37    40    42    49   0.00000  1.0 1.0
   37    40    43    44  -0.11250  1.0 3.0
   37    40    43    45  -0.11250  1.0 3.0
   37    40    43    46  -0.11250  1.0 3.0
   38    37    40    41   0.00000  1.0 1.0
   38    37    40    42   0.30150 -1.0 2.0
   38    37    40    43   0.30150 -1.0 2.0
   40    42    47    48   1.00000 -1.0 2.0
   40    42    47    51   0.25700  1.0 1.0
   40    42    47    51   0.66200 -1.0 2.0
   40    42    47    51   0.04450  1.0 3.0
   40    42    49    50   6.00000 -1.0 2.0
   41    40    42    47   0.00000  1.0 1.0
   41    40    42    49   0.00000  1.0 1.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    45   0.15000  1.0 3.0
   41    40    43    46   0.15000  1.0 3.0
   42    40    43    44   0.15000  1.0 3.0
   42    40    43    45   0.15000  1.0 3.0
   42    40    43    46   0.15000  1.0 3.0
   42    47   -51    33   0.65300  1.0 1.0
   42    47   -51    33  -0.03850 -1.0 2.0
   42    47   -51    33   0.33900  1.0 3.0
   42    47    51    52   0.00000  1.0 1.0
   42    47    51    53   0.65300  1.0 1.0
   42    47    51    53  -0.03850 -1.0 2.0
   42    47    51    53   0.33900  1.0 3.0
   47    42    49    50   6.00000 -1.0 2.0
   47    51    53    54  -0.11250  1.0 3.0
   47    51    53    55  -0.95700  1.0 1.0
   47    51    53    55  -0.18200 -1.0 2.0
   47    51    53    55   0.29450  1.0 3.0
   47    51    53    56  -0.95700  1.0 1.0
   47    51    53    56  -0.18200 -1.0 2.0
   47    51    53    56   0.29450  1.0 3.0
   48    47    51    33   0.30150 -1.0 2.0
   48    47    51    52   0.00000  1.0 1.0
   48    47    51    53   0.30150 -1.0 2.0
   51    33    37    38   0.30150 -1.0 2.0
   51    33   -37    40   0.60050  1.0 1.0
   51    33   -37    40   0.05600 -1.0 2.0
   51    33   -37    40   0.26150  1.0 3.0
   51    33   -39    55   1.99000  1.0 1.0
   51    33   -39    55   0.18800 -1.0 2.0
   51    33   -39    55   0.81350  1.0 3.0
   51    33    39    71   1.99000  1.0 1.0
   51    33    39    71   0.18800 -1.0 2.0
   51    33    39    71   0.81350  1.0 3.0
   51    53    55    59   0.47050  1.0 1.0
   51    53    55    59   0.03900 -1.0 2.0
   51    53    55    59   0.20100  1.0 3.0
   51    53   -55    39   1.53400  1.0 1.0
   51    53   -55    39  -0.09950 -1.0 2.0
   51    53   -55    39   0.05700  1.0 3.0
   51    53    55    61   0.62750  1.0 1.0
   51    53    55    61  -0.30950 -1.0 2.0
   51    53    55    61   0.27300  1.0 3.0
   51    53    56    57   0.15000  1.0 3.0
   51    53    56    58   0.15000  1.0 3.0
   51    53    56    62   0.62750  1.0 1.0
   51    53    56    62  -0.30950 -1.0 2.0
   51    53    56    62   0.27300  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    55   0.15000  1.0 3.0
   52    51    53    56   0.15000  1.0 3.0
   53    55    59    60   0.15000  1.0 3.0
   53    55    59    63   0.07850  1.0 1.0
   53    55    59    63  -0.03950 -1.0 2.0
   53    55    59    63   0.67350  1.0 3.0
   53    55    59    74   1.53400  1.0 1.0
   53    55    59    74  -0.09950 -1.0 2.0
   53    55    59    74   0.05700  1.0 3.0
   53    55   -39    33   1.99000  1.0 1.0
   53    55   -39    33   0.18800 -1.0 2.0
   53    55   -39    33   0.81350  1.0 3.0
   53    55    39    71   1.99000  1.0 1.0
   53    55    39    71   0.18800 -1.0 2.0
   53    55    39    71   0.81350  1.0 3.0
   53    55    61    65   0.06250  1.0 1.0
   53    55    61    65  -0.01100 -1.0 2.0
   53    55    61    65   0.28050  1.0 3.0
   53    56    62    69  -0.25900  1.0 1.0
   53    56    62    69  -0.47000 -1.0 2.0
   53    56    62    69   0.11750  1.0 3.0
   54    53    55    59   0.15000  1.0 3.0
   54    53    55    39   0.15000  1.0 3.0
   54    53    55    61   0.23400  1.0 3.0
   54    53    56    57   0.15000  1.0 3.0
   54    53    56    58   0.15000  1.0 3.0
   54    53    56    62   0.23400  1.0 3.0
   55    53    56    57   0.15000  1.0 3.0
   55    53    56    58   0.15000  1.0 3.0
   55    53    56    62   0.62750  1.0 1.0
   55    53    56    62  -0.30950 -1.0 2.0
   55    53    56    62   0.27300  1.0 3.0
   55    59    63    64   0.15000  1.0 3.0
   55    59   -63    71   3.97050  1.0 1.0
   55    59   -63    74   1.53400  1.0 1.0
   55    59   -63    74  -0.09950 -1.0 2.0
   55    59   -63    74   0.05700  1.0 3.0
   55    59   -74    63  -0.35450  1.0 1.0
   55    59   -74    63   0.44050 -1.0 2.0
   55    59   -74    63   0.77100  1.0 3.0
   55    59    74    75   0.03200  1.0 1.0
   55    59    74    75   0.33800 -1.0 2.0
   55    61    65    66   0.37050  1.0 3.0
   55    61    65    67   0.37050  1.0 3.0
   55    61    65    68   0.37050  1.0 3.0
   59    55    39    33   1.99000  1.0 1.0
   59    55    39    33   0.18800 -1.0 2.0
   59    55    39    33   0.81350  1.0 3.0
   59    55   -39    71   1.99000  1.0 1.0
   59    55   -39    71   0.18800 -1.0 2.0
   59    55   -39    71   0.81350  1.0 3.0
   59    55    61    65   0.06250  1.0 1.0
   59    55    61    65  -0.01100 -1.0 2.0
   59    55    61    65   0.28050  1.0 3.0
   59    63    71    72   0.15000  1.0 3.0
   59    63    71    73   0.15000  1.0 3.0
   59    63   -71    39   1.53400  1.0 1.0
   59    63   -71    39  -0.09950 -1.0 2.0
   59    63   -71    39   0.05700  1.0 3.0
   59    63   -74    75   0.03200  1.0 1.0
   59    63   -74    75   0.33800 -1.0 2.0
   60    59    63    64   0.15000  1.0 3.0
   60    59    63    71   0.15000  1.0 3.0
   60    59   -63    74   0.15000  1.0 3.0
   60    59   -74    63   0.28000  1.0 3.0
   60    59    74    75   0.20000  1.0 3.0
   63    59   -74    75   0.03200  1.0 1.0
   63    59   -74    75   0.33800 -1.0 2.0
   63    71    39    33   1.99000  1.0 1.0
   63    71    39    33   0.18800 -1.0 2.0
   63    71    39    33   0.81350  1.0 3.0
   63    71   -39    55   1.99000  1.0 1.0
   63    71   -39    55   0.18800 -1.0 2.0
   63    71   -39    55   0.81350  1.0 3.0
   64    63    71    72   0.15000  1.0 3.0
   64    63    71    73   0.15000  1.0 3.0
   64    63    71    39   0.15000  1.0 3.0
   64    63   -74    59   0.28000  1.0 3.0
   64    63    74    75   0.20000  1.0 3.0
   71    63   -74    59  -0.35450  1.0 1.0
   71    63   -74    59   0.44050 -1.0 2.0
   71    63   -74    59   0.77100  1.0 3.0
   71    63    74    75   0.03200  1.0 1.0
   71    63    74    75   0.33800 -1.0 2.0
   72    71    39    33   0.28000  1.0 3.0
   72    71    39    55   0.10550  1.0 3.0
   73    71    39    33   0.28000  1.0 3.0
   73    71    39    55   0.10550  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    40  -0.05600  1.0 1.0
   39    33    37    40   0.24350 -1.0 2.0
   39    33    37    40   1.01150  1.0 3.0
   39    33    51    47  -3.56550  1.0 1.0
   39    33    51    47  -0.67500 -1.0 2.0
   39    33    51    47   1.11300  1.0 3.0
   39    33    51    52   0.15000  1.0 3.0
   39    33   -51    53   1.53400  1.0 1.0
   39    33   -51    53  -0.09950 -1.0 2.0
   39    33   -51    53   0.05700  1.0 3.0
   39    55    59    60   0.15000  1.0 3.0
   39    55   -59    63   1.53400  1.0 1.0
   39    55   -59    63  -0.09950 -1.0 2.0
   39    55   -59    63   0.05700  1.0 3.0
   39    55    59    74   2.32150  1.0 1.0
   39    55    61    65  -1.02450  1.0 1.0
   39    55    61    65  -0.46500 -1.0 2.0
   39    55    61    65   0.47400  1.0 3.0
   74    59   -63    64   0.15000  1.0 3.0
   74    59   -63    71   1.53400  1.0 1.0
   74    59   -63    71  -0.09950 -1.0 2.0
   74    59   -63    71   0.05700  1.0 3.0
   74    63    71    72   0.15000  1.0 3.0
   74    63    71    73   0.15000  1.0 3.0
   74    63   -71    39   2.32150  1.0 1.0
   61    55    59    60   0.23400  1.0 3.0
   61    55    59    63  -0.26800  1.0 1.0
   61    55    59    63   0.69150 -1.0 2.0
   61    55    59    63  -0.48750  1.0 3.0
   61    55    59    74   2.01850  1.0 1.0
   61    55    59    74  -0.32950 -1.0 2.0
   61    55    59    74  -0.50350  1.0 3.0
   61    55    39    33   1.00600  1.0 1.0
   61    55    39    33  -1.41450 -1.0 2.0
   61    55    39    33   0.25150  1.0 3.0
   61    55    39    71   1.00600  1.0 1.0
   61    55    39    71  -1.41450 -1.0 2.0
   61    55    39    71   0.25150  1.0 3.0
   56    53    55    59   0.47050  1.0 1.0
   56    53    55    59   0.03900 -1.0 2.0
   56    53    55    59   0.20100  1.0 3.0
   56    53    55    39   1.53400  1.0 1.0
   56    53    55    39  -0.09950 -1.0 2.0
   56    53    55    39   0.05700  1.0 3.0
   56    53    55    61   0.62750  1.0 1.0
   56    53    55    61  -0.30950 -1.0 2.0
   56    53    55    61   0.27300  1.0 3.0
   56    62    69    70   3.00000 -1.0 2.0
   56    62    69    76  -0.80800  1.0 1.0
   56    62    69    76   2.06850 -1.0 2.0
   57    56    62    69   0.08050  1.0 3.0
   58    56    62    69   0.08050  1.0 3.0
   62    69    76    77   2.56700 -1.0 2.0
   62    69    76    78   2.56700 -1.0 2.0
   70    69    76    77   2.45000 -1.0 2.0
   70    69    76    78   2.45000 -1.0 2.0
   49    42    47    48   1.00000 -1.0 2.0
   49    42    47    51   1.50000 -1.0 2.0
   43    40    42    47   0.00000  1.0 1.0
   43    40    42    49   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
   35    30    34    36  10.50000 -1.0 2.0
   33    40    37    38  10.50000 -1.0 2.0
   40    47    42    49  10.50000 -1.0 2.0
   42    51    47    48  10.50000 -1.0 2.0
   62    76    69    70  10.50000 -1.0 2.0
   78    69    76    77   1.00000 -1.0 2.0
END
