* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    151    241     435
    1     0 S   NP   _N1_     1    28.89404    95.28408   -19.72340
    2     1 S   H    _HN1     2     1.02777    78.21016   -70.11307
    3     1 S   H    _H1_     3     1.02962    94.97995    37.59124
    4     1 S   H    _H2_     4     1.02839    38.05450   149.03394
    5     1 S   CT   _CA1     5     1.50079   146.32405   177.29499
    6     5 S   HC   _HA1     6     1.09563   105.33250    40.98131
    7     5 S   CO3  _C1_     7     1.53868   112.33986   -79.49300
    8     7 S   O2Z  _O11     8     1.26348   114.97929   -44.76501
    9     7 S   O2Z  _O12     9     1.26233   114.95893   134.62543
   10     5 S   CT   _CB1    10     1.53113   107.47816   159.10228
   11    10 S   HC   HB11    11     1.09814   109.63897   -49.63062
   12    10 S   HC   HB12    12     1.09832   110.30001    67.01875
   13    10 S   CT   _CG1    13     1.52975   112.51904  -170.71735
   14    13 S   HC   HG11    14     1.09556   110.32124   -57.52781
   15    13 S   HC   HG12    15     1.09618   110.18515    61.57392
   16    13 S   C    _CD1    16     1.51765   112.18061  -178.03616
   17    16 S   O    _OE1    17     1.22707   123.23125   -13.05208
   18    16 S   N    _N2_    18     1.38541   111.58205   167.26219
   19    18 S   H    _HN2    19     1.01601   118.97530     1.99743
   20    18 S   CT1  _CA2    20     1.46207   123.60311  -176.52346
   21    20 S   HC   _HA2    21     1.09726   109.39045   -17.76026
   22    20 S   C    _C2_    22     1.53403   108.24395  -133.53950
   23    22 S   O    _O2_    23     1.22999   122.29993  -146.08730
   24    20 S   CT   _CB2    32     1.53506   110.97554   104.49099
   25    24 S   HC   HB21    33     1.09497   109.36736    52.02128
   26    24 S   HC   HB22    34     1.09495   110.65807   170.66217
   27    22 S   N    _N3_    24     1.38522   113.30070    41.36591
   28    27 S   H    _HN3    25     1.01534   118.92252    -0.53155
   29    24 S   S    _SG2    35     1.83236   111.60453   -70.32212
   30    27 S   CT   _CA3    26     1.45454   123.43523   175.04706
   31    30 S   HC   HA31    27     1.09524   109.22019    24.50552
   32    30 S   HC   HA32    28     1.09494   107.11644   141.52113
   33    29 S   CT   _C7_    36     1.84554   101.20267   150.49400
   34    30 S   CO3  _C3_    29     1.52934   113.16811   -98.95405
   35    34 S   O2Z  _O31    30     1.26400   115.44206   -43.06427
   36    34 S   O2Z  _O32    31     1.26360   114.95783   137.88722
   37    33 S   CO4  _C6_    37     1.54558   106.22924    56.58835
   38    37 S   O    _O33    38     1.23416   122.25510  -102.27495
   39    33 S   NTH0 _N5_    56     1.48399   117.22668   -63.86863
   40    37 S   CT   _C5_    39     1.52044   117.81874    74.02052
   41    40 S   HC   _H4_    40     1.09764   106.24527  -108.16725
   42    40 S   CD   _C4_    41     1.50280   114.61456    10.12724
   43    40 S   CT   _C18    75     1.52553   110.47947   133.57320
   44    43 S   HC   _H19    76     1.09553   111.33620   -61.10513
   45    43 S   HC   _H20    77     1.09544   111.15739   178.97397
   46    43 S   HC   _H21    78     1.09518   111.18052    58.81358
   47    42 S   CO4  _C9_    42     1.50333   118.40025    29.56120
   48    47 S   O    _O34    43     1.22357   118.22349   148.81751
   49    42 S   NI   _N4_    73     1.29212   123.15484  -151.16100
   50    49 S   H    _H3_    74     1.02554   110.66852     0.17583
   51    33 S   CT   _C8_    44     1.53622   112.00365   177.19418
   52    51 S   HC   _H5_    45     1.09821   110.39360    49.79677
   53    51 S   CT   _C10    46     1.53573   102.49450   167.40350
   54    53 S   HC   _H6_    47     1.10115   108.04181    79.60149
   55    53 S   CO   _C11    48     1.54923   104.25488   -34.27653
   56    53 S   CT   _C16    64     1.53183   114.82996  -163.84142
   57    56 S   HC   _H15    65     1.09411   111.86597    54.81965
   58    56 S   HC   _H16    66     1.09570   109.87485   -65.16158
   59    55 S   C3T  _C14    49     1.50439   115.47377  -102.01455
   60    59 S   HC   _H8_    50     1.07992   115.94403  -103.28042
   61    55 S   OS   _O35    59     1.44220   106.03627   136.17548
   62    56 S   OS   _O36    67     1.43728   108.90748   176.69820
   63    59 S   C3T  _C13    51     1.47777   107.38756   118.74918
   64    63 S   HC   _H7_    52     1.07803   120.80572   131.96888
   65    61 S   CT   _C15    60     1.42211   115.91576  -166.39547
   66    65 S   HC   _H12    61     1.09366   107.85766  -177.31547
   67    65 S   HC   _H13    62     1.09331   111.14781    64.61092
   68    65 S   HC   _H14    63     1.09319   111.52666   -58.81753
   69    62 S   CO4  _C17    68     1.36110   115.85687  -176.47485
   70    69 S   O    _O37    69     1.22506   125.56973    -0.73222
   71    63 S   CT   _C12    53     1.48910   109.24923    -7.63473
   72    71 S   HC   _H9_    54     1.09453   110.39220   128.90180
   73    71 S   HC   _H10    55     1.09409   107.98143  -112.77903
   74    59 S   NTH  _N6_    57     1.46165   125.21761    54.69646
   75    74 S   H    _H11    58     1.01778   111.92224   -12.09016
   76    69 S   N    _N7_    70     1.36857   110.18683   179.30903
   77    76 S   H    _H17    71     1.01326   121.02044  -180.00000
   78    76 S   H    _H18    72     1.01328   121.02357    -0.05595
  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
