* LIGAND DATABASE FILE (OPLS2005)
*
001      79    81    145    223     423
    1     0 S   NP   _N1_     1    28.79714    95.11892   -21.02413
    2     1 S   H    _HN1     2     1.02946    85.71608    34.08621
    3     1 S   H    _H1_     3     1.02839    35.44711   161.96829
    4     1 S   H    _H2_     4     1.02778    88.99789   -74.38316
    5     1 S   CT   _CA1     5     1.50087   146.02087   155.11093
    6     5 S   HC   _HA1     6     1.09586   105.21037    63.60685
    7     5 S   CO3  _C1_     7     1.53720   112.26759   -56.48266
    8     7 S   O2Z  _O11     8     1.26358   115.04029   -48.12166
    9     7 S   O2Z  _O12     9     1.26216   114.79067   130.88954
   10     5 S   CT   _CB1    10     1.53062   107.45093  -178.67028
   11    10 S   HC   HB11    11     1.09824   109.19659   -52.13550
   12    10 S   HC   HB12    12     1.09814   110.52583    64.38168
   13    10 S   CT   _CG1    13     1.53003   112.63461  -173.27349
   14    13 S   HC   HG11    14     1.09617   110.42326   -65.21501
   15    13 S   HC   HG12    15     1.09661   109.99118    53.98745
   16    13 S   C    _CD1    16     1.51825   112.28727   174.18520
   17    16 S   O    _OE1    17     1.22738   123.28737    -2.40053
   18    16 S   N    _N2_    18     1.38590   111.62706   178.03288
   19    18 S   H    _HN2    19     1.01618   119.02667     0.54536
   20    18 S   CT1  _CA2    20     1.46259   123.49190   178.81717
   21    20 S   HC   _HA2    21     1.09734   109.38647    -3.80951
   22    20 S   C    _C2_    22     1.53467   108.72216  -119.31713
   23    22 S   O    _O2_    23     1.23054   122.32381  -150.09714
   24    20 S   CT   _CB2    32     1.53328   111.19230   118.22510
   25    24 S   HC   HB21    33     1.09441   109.39333    55.47753
   26    24 S   HC   HB22    34     1.09494   110.59244   174.07322
   27    22 S   N    _N3_    24     1.38363   113.63897    37.61024
   28    27 S   H    _HN3    25     1.01617   119.47627    -3.90570
   29    24 S   S    _SG2    35     1.83160   111.02975   -66.83256
   30    27 S   CT   _CA3    26     1.45272   123.13208   176.93203
   31    30 S   HC   HA31    27     1.09552   107.56928   -63.11980
   32    30 S   HC   HA32    28     1.09560   107.89898    53.27853
   33    29 S   CT   _C22    36     1.86206   101.23248   152.50084
   34    30 S   CO3  _C3_    29     1.52930   114.15351   175.27267
   35    34 S   O2Z  _O31    30     1.26364   116.08046     0.70053
   36    34 S   O2Z  _O32    31     1.26432   114.40314  -179.26645
   37    33 S   CM   _C13    37     1.52443   107.53085   -68.62048
   38    37 S   HC   _H30    38     1.09426   112.79878   -50.63619
   39    33 S   CT   _C20    72     1.53609   108.72613    60.44619
   40    39 S   HC   _H40    73     1.09719   111.41448    53.97493
   41    39 S   HC   _H41    74     1.09642   111.10528   172.31252
   42    39 S   HC   _H42    75     1.09498   112.73303   -66.82016
   43    33 S   CT   _C21    76     1.54066   106.09309   176.57229
   44    43 S   HC   _H43    77     1.09690   111.81626   -61.31477
   45    43 S   HC   _H44    78     1.09740   112.31677    59.97883
   46    43 S   HC   _H45    79     1.09728   110.66957   179.43698
   47    37 S   CMA  _C14    39     1.35537   131.65567   130.41020
   48    47 S   OM   _O20    40     1.26539   127.36139    -1.42327
   49    47 S   OS   _O24    41     1.41944   109.83290  -178.72420
   50    49 S   CT   _C16    42     1.44546   114.43914  -120.97339
   51    50 S   HC   _H33    43     1.09776   110.71284   -29.49570
   52    50 S   CT   _C15    44     1.52999   108.60614    90.46059
   53    52 S   HC   _H31    45     1.09594   110.31732   -46.85734
   54    52 S   HC   _H32    46     1.09622   110.18183  -165.62636
   55    50 S   CT   _C17    56     1.54827   108.64774  -148.97412
   56    52 S   CA   _C7_    47     1.50293   110.77578    74.47184
   57    55 S   CT   _C18    57     1.53862   110.15976    54.04960
   58    57 S   HC   _H34    58     1.09650   110.81585   178.33129
   59    57 S   HC   _H35    59     1.09491   111.56967    57.51178
   60    57 S   HC   _H36    60     1.09575   111.40729   -64.13318
   61    55 S   CT   _C19    61     1.53902   112.03238   174.36295
   62    61 S   HC   _H37    62     1.09643   110.65826  -178.02672
   63    61 S   HC   _H38    63     1.09464   112.07742    64.18686
   64    61 S   HC   _H39    64     1.09494   111.39999   -57.41650
   65    56 S   CA   _C4_    48     1.40551   119.54138  -161.75829
   66    65 S   HA   _H26    49     1.08818   119.43321     0.62620
   67    65 S   CA   _C6_    50     1.39668   120.50140  -179.91844
   68    67 S   CA   _C8_    51     1.39016   118.84967     0.53339
   69    68 S   CA   _C5_    52     1.39212   121.67304    -0.18975
   70    69 S   HA   _H27    53     1.08630   120.26323  -179.58082
   71    68 S   OS   _O22    65     1.40959   120.73132   179.86152
   72    56 S   CA   _C9_    54     1.40050   120.95870    19.35242
   73    71 S   CO4  _C12    66     1.39008   121.45085     1.27380
   74    73 S   O    _O21    67     1.22638   122.11441   179.39834
   75    72 S   OS   _O23    55     1.36834   124.05091    -1.17869
   76    73 S   CM   _C11    68     1.47464   116.83985    -1.24348
   77    76 S   HC   _H29    69     1.08410   117.08589  -179.63043
   78    67 S   CM   _C10    70     1.45303   122.27293  -179.14408
   79    78 S   HC   _H28    71     1.08422   119.10086    -0.19683
  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  12   5   4   3
  13   2   1   1  13   5   8   3   2   1   4   2   1   1   6   2
  10  17   8  12   5   4  12   9   9   4   3   2   5   3   2   1
  10   4  10  10   6   3   6   1   5   3   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    39    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    39    40    41    42    43    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    47    48    49    39    40    41    42    43    44    45    46  
   35    36  
   36  
    0  
   38    47    48    49    50    39    40    41    42    43    44    45    46  
   47    48    49    39    43  
   40    41    42    43    44    45    46    47  
   41    42    43  
   42    43  
   43  
   44    45    46    47  
   45    46  
   46  
    0  
   48    49    50    51    52    55  
   49    50  
   50    51    52    53    54    56    75    55    57    61  
   51    52    53    54    56    65    72    75    55    57    58    59    60    61    62    63    64  
   52    53    54    56    75    55    57    61  
   53    54    56    65    66    67    69    72    75    55    57    61  
   54    56    65    72    55  
   56    65    72    55  
   57    58    59    60    61    62    63    64    56    69    72    75  
   65    66    67    68    69    70    72    75    78  
   58    59    60    61    62    63    64    72    75  
   59    60    61    75  
   60    61    75  
   61    75  
   62    63    64    72    75  
   63    64    75  
   64    75  
   75  
   66    67    68    69    72    75    71    76    78    79  
   67    68    72    78  
   68    69    70    72    71    73    76    77    78    79  
   69    70    72    75    71    73    74    76    78    79  
   70    72    75    71    73    78  
   72    75    71  
   73    74    76    77    78    72  
   75  
   74    76    77    78    79  
   76    77    78  
    0  
   77    78    79  
   78    79  
   79  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   48   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   49   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   56   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   57   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   66   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   67   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   68   3.5500   0.0700   0.135000   2.5000   1.7750   0.001000000  -0.843144165
   69   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   70   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   71   3.0000   0.1700  -0.215000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   73   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   75   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   77   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.4200   0.0300   0.115000   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    39   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.080
   37    47   465.000  1.376
   47    48   745.000  1.250
   47    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    55   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    56   317.000  1.510
   56    65   469.000  1.400
   56    72   469.000  1.400
   65    66   367.000  1.080
   65    67   469.000  1.400
   67    68   469.000  1.400
   67    78   320.000  1.460
   68    69   469.000  1.400
   68    71   450.000  1.364
   69    70   367.000  1.080
   69    72   469.000  1.400
   72    75   450.000  1.364
   75    55   320.000  1.410
   55    57   268.000  1.529
   55    61   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   71    73   214.000  1.327
   73    74   570.000  1.229
   73    76   320.000  1.462
   76    77   340.000  1.080
   76    78   549.000  1.340
   78    79   340.000  1.080
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
   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  112.20000
   29    33    39    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    35.00000  117.00000
   33    37    47    70.00000  124.00000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    46    37.50000  110.70000
   37    47    48    65.00000  137.10300
   37    47    49    80.00000  120.01400
   47    37    38    40.00000  120.50800
   47    49    50    90.00000  111.18400
   49    47    48    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    55    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    54    37.50000  110.70000
   50    52    56    70.00000  112.17500
   50    55    75    50.00000  109.50000
   50    55    57    58.35000  112.70000
   50    55    61    58.35000  112.70000
   52    50    51    37.50000  110.70000
   52    56    65    70.00000  120.00000
   52    56    72    70.00000  120.00000
   54    52    53    33.00000  107.80000
   56    52    53    35.00000  109.50000
   56    52    54    35.00000  109.50000
   56    65    66    35.00000  120.00000
   56    65    67    63.00000  120.00000
   56    72    69    63.00000  120.00000
   56    72    75    70.00000  120.00000
   65    67    68    63.00000  120.00000
   65    67    78    60.00000  120.93500
   67    65    66    35.00000  120.00000
   67    68    69    63.00000  120.00000
   67    68    71    70.00000  120.00000
   67    78    76    60.00000  123.20500
   67    78    79    40.00000  117.26300
   68    69    70    35.00000  120.00000
   68    69    72    63.00000  120.00000
   68    71    73    85.00000  115.98000
   69    72    75    70.00000  120.00000
   72    56    65    63.00000  120.00000
   72    69    70    35.00000  120.00000
   72    75    55    75.00000  111.00000
   75    55    57    50.00000  109.50000
   75    55    61    50.00000  109.50000
   55    50    51    37.50000  110.70000
   55    50    52    58.35000  112.70000
   55    57    58    37.50000  110.70000
   55    57    59    37.50000  110.70000
   55    57    60    37.50000  110.70000
   55    61    62    37.50000  110.70000
   55    61    63    37.50000  110.70000
   55    61    64    37.50000  110.70000
   59    57    58    33.00000  107.80000
   60    57    58    33.00000  107.80000
   60    57    59    33.00000  107.80000
   61    55    57    58.35000  112.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   71    68    69    70.00000  120.00000
   71    73    74    83.00000  123.40000
   71    73    76    90.00000  111.29400
   73    76    77    40.00000  117.72500
   73    76    78    65.00000  118.96000
   76    73    74    80.00000  123.72100
   76    78    79    35.00000  120.00000
   78    67    68    60.00000  120.93500
   78    76    77    35.00000  120.00000
   39    33    37    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
   43    33    37    70.00000  112.02700
   43    33    39    58.35000  112.70000
   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  -0.62250  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    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
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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   0.00000  1.0 1.0
   29    33    37    47   0.42700  1.0 1.0
   29    33    37    47  -0.70350 -1.0 2.0
   29    33    37    47  -0.43150  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    46   0.15000  1.0 3.0
   33    37    47    48   7.00000 -1.0 2.0
   33    37    47    49   7.00000 -1.0 2.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    46   0.15000  1.0 3.0
   37    47    49    50  -2.26850  1.0 1.0
   37    47    49    50   3.39050 -1.0 2.0
   38    37    47    48   7.00000 -1.0 2.0
   38    37    47    49   7.00000 -1.0 2.0
   47    49    50    51   0.08050  1.0 3.0
   47    49    50    52  -0.46850  1.0 1.0
   47    49    50    52   0.09300 -1.0 2.0
   47    49    50    52  -0.12850  1.0 3.0
   47    49    50    55  -0.46850  1.0 1.0
   47    49    50    55   0.09300 -1.0 2.0
   47    49    50    55  -0.12850  1.0 3.0
   48    47    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    54   0.23400  1.0 3.0
   49    50    52    56  -0.64350  1.0 1.0
   49    50    52    56  -0.04200 -1.0 2.0
   49    50    52    56   0.19800  1.0 3.0
   49    50    55    75   1.11900  1.0 1.0
   49    50    55    75  -1.16350 -1.0 2.0
   49    50    55    75  -0.34150  1.0 3.0
   49    50    55    57   0.62750  1.0 1.0
   49    50    55    57  -0.30950 -1.0 2.0
   49    50    55    57   0.27300  1.0 3.0
   49    50    55    61   0.62750  1.0 1.0
   49    50    55    61  -0.30950 -1.0 2.0
   49    50    55    61   0.27300  1.0 3.0
   50    52    56    65   0.04150 -1.0 2.0
   50    52    56    72   0.04150 -1.0 2.0
   50    55    57    58   0.15000  1.0 3.0
   50    55    57    59   0.15000  1.0 3.0
   50    55    57    60   0.15000  1.0 3.0
   50    55    61    62   0.15000  1.0 3.0
   50    55    61    63   0.15000  1.0 3.0
   50    55    61    64   0.15000  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    54   0.15000  1.0 3.0
   51    50    52    56   0.43200  1.0 3.0
   51    50    55    75   0.23400  1.0 3.0
   51    50    55    57   0.15000  1.0 3.0
   51    50    55    61   0.15000  1.0 3.0
   52    50    55    75   0.62750  1.0 1.0
   52    50    55    75  -0.30950 -1.0 2.0
   52    50    55    75   0.27300  1.0 3.0
   52    50    55    57   0.56750  1.0 1.0
   52    50    55    57  -0.07550 -1.0 2.0
   52    50    55    57   0.20000  1.0 3.0
   52    50    55    61   0.56750  1.0 1.0
   52    50    55    61  -0.07550 -1.0 2.0
   52    50    55    61   0.20000  1.0 3.0
   52    56    65    66   3.62500 -1.0 2.0
   52    56    65    67   3.62500 -1.0 2.0
   52    56    72    69   3.62500 -1.0 2.0
   52    56   -72    75   3.62500 -1.0 2.0
   53    52    56    65   0.00000  1.0 1.0
   53    52    56    72   0.00000  1.0 1.0
   54    52    56    65   0.00000  1.0 1.0
   54    52    56    72   0.00000  1.0 1.0
   56    65    67    68   3.62500 -1.0 2.0
   56    65    67    78   3.62500 -1.0 2.0
   56    72    75    55   1.63200 -1.0 2.0
   65    56    72    69   3.62500 -1.0 2.0
   65    56    72    75   3.62500 -1.0 2.0
   65    67   -68    69   3.62500 -1.0 2.0
   65    67    68    71   3.62500 -1.0 2.0
   65    67    78    76   0.15800  1.0 1.0
   65    67    78    76   1.85350 -1.0 2.0
   65    67    78    76  -0.48700  1.0 3.0
   65    67    78    79   0.56550  1.0 3.0
   66    65    67    68   3.62500 -1.0 2.0
   66    65    67    78   3.62500 -1.0 2.0
   67    68    69    70   3.62500 -1.0 2.0
   67    68    69    72   3.62500 -1.0 2.0
   67    68    71    73   0.01300  1.0 1.0
   67    68    71    73   0.97950 -1.0 2.0
   67    68    71    73  -0.55700  1.0 3.0
   68    67    78    76   0.15800  1.0 1.0
   68    67    78    76   1.85350 -1.0 2.0
   68    67    78    76  -0.48700  1.0 3.0
   68    67    78    79   0.56550  1.0 3.0
   68    69   -72    56   3.62500 -1.0 2.0
   68    69    72    75   3.62500 -1.0 2.0
   68    71    73    74   3.00000 -1.0 2.0
   68    71   -73    76   2.00000 -1.0 2.0
   69    68    71    73   0.01300  1.0 1.0
   69    68    71    73   0.97950 -1.0 2.0
   69    68    71    73  -0.55700  1.0 3.0
   69    72    75    55   1.63200 -1.0 2.0
   70    69    72    56   3.62500 -1.0 2.0
   70    69    72    75   3.62500 -1.0 2.0
   72    56    65    66   3.62500 -1.0 2.0
   72    56   -65    67   3.62500 -1.0 2.0
   72    75   -55    50  -0.32850  1.0 1.0
   72    75   -55    50  -0.35800 -1.0 2.0
   72    75   -55    50   0.33950  1.0 3.0
   72    75    55    57  -0.32850  1.0 1.0
   72    75    55    57  -0.35800 -1.0 2.0
   72    75    55    57   0.33950  1.0 3.0
   72    75    55    61  -0.32850  1.0 1.0
   72    75    55    61  -0.35800 -1.0 2.0
   72    75    55    61   0.33950  1.0 3.0
   75    55    57    58   0.23400  1.0 3.0
   75    55    57    59   0.23400  1.0 3.0
   75    55    57    60   0.23400  1.0 3.0
   75    55    61    62   0.23400  1.0 3.0
   75    55    61    63   0.23400  1.0 3.0
   75    55    61    64   0.23400  1.0 3.0
   55    50    52    53   0.15000  1.0 3.0
   55    50    52    54   0.15000  1.0 3.0
   55    50   -52    56  -0.03700  1.0 1.0
   55    50   -52    56   0.37200 -1.0 2.0
   55    50   -52    56  -0.47300  1.0 3.0
   57    55    61    62   0.15000  1.0 3.0
   57    55    61    63   0.15000  1.0 3.0
   57    55    61    64   0.15000  1.0 3.0
   61    55    57    58   0.15000  1.0 3.0
   61    55    57    59   0.15000  1.0 3.0
   61    55    57    60   0.15000  1.0 3.0
   71    68    69    70   3.62500 -1.0 2.0
   71    68    69    72   3.62500 -1.0 2.0
   71    73    76    77   1.63100 -1.0 2.0
   71    73    76    78  -0.56150  1.0 1.0
   71    73    76    78   2.19150 -1.0 2.0
   73    76   -78    67   7.00000 -1.0 2.0
   73    76    78    79   7.00000 -1.0 2.0
   74    73    76    77   0.00000  1.0 1.0
   74    73    76    78   1.00000 -1.0 2.0
   77    76    78    67   7.00000 -1.0 2.0
   77    76    78    79   7.00000 -1.0 2.0
   78    67    68    69   3.62500 -1.0 2.0
   78    67   -68    71   3.62500 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    47   0.09850  1.0 1.0
   39    33    37    47   0.15250 -1.0 2.0
   39    33    37    47  -0.50650  1.0 3.0
   39    33    43    44   0.15000  1.0 3.0
   39    33    43    45   0.15000  1.0 3.0
   39    33    43    46   0.15000  1.0 3.0
   43    33    37    38   0.00000  1.0 1.0
   43    33    37    47   0.09850  1.0 1.0
   43    33    37    47   0.15250 -1.0 2.0
   43    33    37    47  -0.50650  1.0 3.0
   43    33    39    40   0.15000  1.0 3.0
   43    33    39    41   0.15000  1.0 3.0
   43    33    39    42   0.15000  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    38    37    47  15.00000 -1.0 2.0
   48    49    47    37  15.00000 -1.0 2.0
   65    72    56    52   4.00000 -1.0 2.0
   67    66    65    56   1.10000 -1.0 2.0
   68    78    67    65   4.00000 -1.0 2.0
   69    71    68    67   4.00000 -1.0 2.0
   72    70    69    68   1.10000 -1.0 2.0
   69    75    72    56   4.00000 -1.0 2.0
   71    76    73    74  10.50000 -1.0 2.0
   73    77    76    78   1.10000 -1.0 2.0
   67    79    78    76   1.10000 -1.0 2.0
END
