* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    152    225     436
    1     0 S   NP   _N1_     1    29.77298    89.89786   -23.00363
    2     1 S   H    _HN1     2     1.02957   109.88857    34.98105
    3     1 S   H    _H1_     3     1.02833     3.81233    78.86686
    4     1 S   H    _H2_     4     1.02782   104.29695   -80.91167
    5     1 S   CT   _CA1     5     1.50109   111.53745   157.80150
    6     5 S   HC   _HA1     6     1.09569   105.29484    55.33482
    7     5 S   CO3  _C1_     7     1.53844   112.23638   -64.99829
    8     7 S   O2Z  _O11     8     1.26365   115.04176   -47.10826
    9     7 S   O2Z  _O12     9     1.26234   114.92691   132.05100
   10     5 S   CT   _CB1    10     1.53062   107.38867   173.27474
   11    10 S   HC   HB11    11     1.09822   109.52915   -50.25231
   12    10 S   HC   HB12    12     1.09820   110.30870    66.28299
   13    10 S   CT   _CG1    13     1.53017   112.64179  -171.34120
   14    13 S   HC   HG11    14     1.09596   110.35073   -59.18508
   15    13 S   HC   HG12    15     1.09619   110.19117    60.10295
   16    13 S   C    _CD1    16     1.51756   112.04528  -179.49140
   17    16 S   O    _OE1    17     1.22750   123.17866    -9.26030
   18    16 S   N    _N2_    18     1.38653   111.74206   170.63741
   19    18 S   H    _HN2    19     1.01587   119.10972     2.95168
   20    18 S   CT1  _CA2    20     1.46290   123.19703  -175.79094
   21    20 S   HC   _HA2    21     1.09742   109.22695   -13.00657
   22    20 S   C    _C2_    22     1.53311   108.62179  -128.76242
   23    22 S   O    _O2_    23     1.23025   122.38100  -148.26240
   24    20 S   CT   _CB2    32     1.53826   111.51117   108.70094
   25    24 S   HC   HB21    33     1.09444   108.94055    58.38782
   26    24 S   HC   HB22    34     1.09336   109.70966   177.58532
   27    22 S   N    _N3_    24     1.38371   113.43560    39.25885
   28    27 S   H    _HN3    25     1.01658   119.47530    -3.67706
   29    24 S   S    _SG2    35     1.82641   110.79821   -61.62309
   30    27 S   CT   _CA3    26     1.45290   123.06391   176.86668
   31    30 S   HC   HA31    27     1.09554   107.54029   -63.21709
   32    30 S   HC   HA32    28     1.09560   107.91337    53.16353
   33    29 S   CT   _C16    36     1.87323   104.26595  -175.01705
   34    30 S   CO3  _C3_    29     1.52919   114.19192   175.14268
   35    34 S   O2Z  _O31    30     1.26357   116.06829    -0.69097
   36    34 S   O2Z  _O32    31     1.26433   114.40944   179.36665
   37    33 S   CT   _C15    37     1.55693   106.29864    72.98252
   38    37 S   HC   _H16    38     1.09885   110.25036    53.30287
   39    37 S   HC   _H17    39     1.09584   111.76152   -64.02151
   40    33 S   CT   _C17    77     1.55253   109.97427   -47.65273
   41    40 S   HC   _H18    78     1.09373   111.67990   -40.48429
   42    40 S   HC   _H19    79     1.09195   111.41090  -161.00434
   43    37 S   CT   _C14    40     1.52409   112.54450   174.08679
   44    43 S   HC   _H14    41     1.09552   109.56128  -175.48846
   45    43 S   HC   _H15    42     1.09438   111.98221    65.13986
   46    40 S   OH   _O35    80     1.42487   112.51385    80.58812
   47    46 S   HO   _H20    81     0.97267   107.23629  -178.94408
   48    43 S   CO4  _C13    43     1.50835   110.15605   -55.78329
   49    48 S   O    _O34    44     1.23053   120.85045  -130.11028
   50    48 S   CT   _C12    45     1.52977   116.10782    53.59392
   51    50 S   HC   _H4_    46     1.09362   107.01061    68.55439
   52    33 S   CT   _C11    47     1.59975   107.87089  -170.75818
   53    50 S   OS   _O36    72     1.42897   108.85428  -172.69244
   54    52 S   C3T  _C9_    48     1.55917   114.58293    62.59268
   55    52 S   OH   _O37    70     1.44536   107.73859   -58.71264
   56    55 S   HO   _H24    71     0.97460   106.70928  -175.83966
   57    53 S   CT   _C18    73     1.42162   113.11397   -91.35838
   58    57 S   HC   _H21    74     1.09321   108.26864   177.07176
   59    57 S   HC   _H22    75     1.09377   111.08832    57.84307
   60    57 S   HC   _H23    76     1.09425   110.20366   -64.43977
   61    54 S   C3T  _C8_    49     1.54793   125.83490   -91.86299
   62    61 S   HC   _H3_    50     1.08648   116.29049   157.27250
   63    54 S   CT   _C10    66     1.51144   118.52314    71.27290
   64    63 S   HC   _H11    67     1.09034   113.62395    26.27783
   65    63 S   HC   _H12    68     1.09376   110.16587   -95.76093
   66    63 S   HC   _H13    69     1.09680   111.03059   146.22474
   67    54 S   O3T  _O33    51     1.44584   112.39224  -156.26794
   68    61 S   CT   _C7_    52     1.49580   129.41756     1.06973
   69    68 S   HC   _H9_    53     1.08926   113.13507   -21.80283
   70    68 S   HC   _H10    54     1.09671   107.98645    94.13810
   71    68 S   CM   _C6_    55     1.50735   113.45806  -148.14906
   72    71 S   HC   _H8_    56     1.08948   114.12757   -77.39916
   73    71 S   CM   _C5_    57     1.34645   127.63010   103.81514
   74    73 S   CT   _C4_    58     1.50523   120.49069   178.43577
   75    74 S   HC   _H5_    59     1.09493   110.28762   119.17031
   76    74 S   HC   _H6_    60     1.09496   110.20509  -121.00694
   77    74 S   HC   _H7_    61     1.09516   112.39960    -0.96813
   78    73 S   CT   _C19    62     1.50248   125.00264    -2.28559
   79    78 S   HC   _H25    63     1.09481   110.10046   114.79910
   80    78 S   HC   _H26    64     1.09537   110.05543  -125.86627
   81    78 S   HC   _H27    65     1.09200   113.47779    -6.23395
  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  13   5   4   3
  22   2   1   1  15   7   6   9   4   3   8   4   3   2   1   8
   4  13   5  13   6  13   4   1   3   2   1   1  12   6   5   3
   2   1   4   7   4   3  10   3   8   7   3   2   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    52    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    50    52    54    55    40    41    42    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    44    45    48    50    51    52    54    61    67    63    55    56    53    40    41    42    46    47  
   35    36  
   36  
    0  
   38    39    43    44    45    48    49    50    52    54    55    40    41    42    46  
   39    43    44    45    48    52    40  
   43    44    45    48    52    40  
   41    42    46    47    43    50    52    54    55  
   42    46    47    52  
   46    47    52  
   44    45    48    49    50    51    52    53  
   45    48    49    50  
   48    49    50  
   47    52  
    0  
   49    50    51    52    54    55    53    57  
   50    51    52    53  
   51    52    54    61    67    63    55    56    53    57    58    59    60  
   52    54    55    53    57  
   54    61    62    67    68    63    64    65    66    55    56    53    57  
   57    58    59    60    54    55  
   61    62    67    68    69    70    71    63    64    65    66    55    56  
   56    61    63    67  
    0  
   58    59    60  
   59    60  
   60  
    0  
   62    67    68    69    70    71    72    73    63    64    65    66  
   67    68    69    70    71    63  
   64    65    66    67    68  
   65    66    67  
   66    67  
   67  
   68    69    70    71  
   69    70    71    72    73    74    78  
   70    71    72    73  
   71    72    73  
   72    73    74    75    76    77    78    79    80    81  
   73    74    78  
   74    75    76    77    78    79    80    81  
   75    76    77    78    79    80    81  
   76    77    78  
   77    78  
   78  
   79    80    81  
   80    81  
   81  
    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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   50   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   54   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   55   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   56   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   57   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   68   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
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   268.000  1.529
   33    52   268.000  1.529
   33    40   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    48   317.000  1.522
   48    49   570.000  1.229
   48    50   317.000  1.522
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    53   320.000  1.410
   52    54   275.000  1.510
   52    55   320.000  1.410
   54    61   260.000  1.509
   54    67   335.000  1.432
   54    63   275.000  1.510
   61    62   340.000  1.088
   61    67   335.000  1.432
   61    68   275.000  1.510
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   317.000  1.510
   71    72   340.000  1.080
   71    73   549.000  1.340
   73    74   317.000  1.510
   73    78   317.000  1.510
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   55    56   553.000  0.945
   53    57   320.000  1.410
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   340.000  1.090
   40    41   340.000  1.090
   40    42   340.000  1.090
   40    46   320.000  1.410
   46    47   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  111.63000
   29    33    52    75.00000  111.63000
   29    33    40    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    52    50    58.35000  112.70000
   33    52    54    70.00000  112.37300
   33    52    55    50.00000  109.50000
   33    40    41    37.50000  110.70000
   33    40    42    37.50000  110.70000
   33    40    46    50.00000  109.50000
   37    43    44    37.50000  110.70000
   37    43    45    37.50000  110.70000
   37    43    48    63.00000  111.10000
   39    37    38    33.00000  107.80000
   43    37    38    37.50000  110.70000
   43    37    39    37.50000  110.70000
   43    48    49    80.00000  120.40000
   43    48    50    70.00000  116.00000
   45    43    44    33.00000  107.80000
   48    43    44    35.00000  109.50000
   48    43    45    35.00000  109.50000
   48    50    51    35.00000  109.50000
   48    50    52    63.00000  111.10000
   48    50    53    90.00000  108.74100
   50    48    49    80.00000  120.40000
   50    52    54    70.00000  112.37300
   50    52    55    50.00000  109.50000
   50    53    57    60.00000  109.50000
   52    33    37    58.35000  112.70000
   52    50    51    37.50000  110.70000
   52    54    61    60.00000  120.94000
   52    54    67    80.00000  116.47100
   52    54    63    58.35000  112.70000
   52    55    56    55.00000  108.50000
   54    61    62    37.50000  117.20000
   54    61    67    15.00000   60.43100
   54    61    68    60.00000  120.94000
   54    67    61    15.00000   59.14900
   54    63    64    45.00000  109.38400
   54    63    65    45.00000  109.38400
   54    63    66    45.00000  109.38400
   61    68    69    45.00000  109.38400
   61    68    70    45.00000  109.38400
   61    68    71    70.00000  112.02700
   67    54    61    15.00000   60.43100
   67    61    62    50.00000  114.27700
   68    61    62    40.00000  115.04500
   68    61    67    80.00000  116.47100
   68    71    72    35.00000  117.00000
   68    71    73    70.00000  124.00000
   70    68    69    33.00000  107.80000
   71    68    69    35.00000  109.50000
   71    68    70    35.00000  109.50000
   71    73    74    70.00000  124.00000
   71    73    78    70.00000  124.00000
   73    71    72    35.00000  120.00000
   73    74    75    35.00000  109.50000
   73    74    76    35.00000  109.50000
   73    74    77    35.00000  109.50000
   73    78    79    35.00000  109.50000
   73    78    80    35.00000  109.50000
   73    78    81    35.00000  109.50000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   78    73    74    65.00000  117.92700
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   63    54    61    60.00000  120.94000
   63    54    67    80.00000  116.47100
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   55    52    54    50.00000  109.50000
   53    50    51    35.00000  109.50000
   53    50    52    50.00000  109.50000
   53    57    58    35.00000  109.50000
   53    57    59    35.00000  109.50000
   53    57    60    35.00000  109.50000
   59    57    58    33.00000  107.80000
   60    57    58    33.00000  107.80000
   60    57    59    33.00000  107.80000
   40    33    37    58.35000  112.70000
   40    33    52    58.35000  112.70000
   40    46    47    55.00000  108.50000
   42    40    41    33.00000  107.80000
   46    40    41    35.00000  109.50000
   46    40    42    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  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    52   0.01700  1.0 1.0
   24    29    33    52  -0.23550 -1.0 2.0
   24    29    33    52   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    52    50   0.44750  1.0 1.0
   29    33    52    50  -0.17800 -1.0 2.0
   29    33    52    50   0.20200  1.0 3.0
   29    33    52    54   0.44750  1.0 1.0
   29    33    52    54  -0.17800 -1.0 2.0
   29    33    52    54   0.20200  1.0 3.0
   29    33    52    55   0.56750  1.0 1.0
   29    33    52    55  -0.07550 -1.0 2.0
   29    33    52    55   0.20000  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    42   0.15000  1.0 3.0
   29    33    40    46   0.56750  1.0 1.0
   29    33    40    46  -0.07550 -1.0 2.0
   29    33    40    46   0.20000  1.0 3.0
   33    37    43    44   0.15000  1.0 3.0
   33    37    43    45   0.15000  1.0 3.0
   33    37    43    48  -0.95700  1.0 1.0
   33    37    43    48  -0.18200 -1.0 2.0
   33    37    43    48   0.29450  1.0 3.0
   33    52    54    61   0.07850  1.0 1.0
   33    52    54    61  -0.03950 -1.0 2.0
   33    52    54    61   0.67350  1.0 3.0
   33    52    54    67   0.02550  1.0 1.0
   33    52    54    67  -0.02600 -1.0 2.0
   33    52    54    67   1.20400  1.0 3.0
   33    52    54    63   0.56750  1.0 1.0
   33    52    54    63  -0.07550 -1.0 2.0
   33    52    54    63   0.20000  1.0 3.0
   33    52    55    56  -0.11600  1.0 1.0
   33    52    55    56  -0.09450 -1.0 2.0
   33    52    55    56   0.21250  1.0 3.0
   33    40    46    47  -0.11600  1.0 1.0
   33    40    46    47  -0.09450 -1.0 2.0
   33    40    46    47   0.21250  1.0 3.0
   37    33    52    50   0.56750  1.0 1.0
   37    33    52    50  -0.07550 -1.0 2.0
   37    33    52    50   0.20000  1.0 3.0
   37    33    52    54   0.47050  1.0 1.0
   37    33    52    54   0.03900 -1.0 2.0
   37    33    52    54   0.20100  1.0 3.0
   37    33    52    55   0.86500  1.0 1.0
   37    33    52    55  -0.17500 -1.0 2.0
   37    33    52    55   0.20800  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    42   0.15000  1.0 3.0
   37    33    40    46   0.86500  1.0 1.0
   37    33    40    46  -0.17500 -1.0 2.0
   37    33    40    46   0.20800  1.0 3.0
   37    43    48    49   0.30150 -1.0 2.0
   37    43   -48    50   0.60050  1.0 1.0
   37    43   -48    50   0.05600 -1.0 2.0
   37    43   -48    50   0.26150  1.0 3.0
   38    37    43    44   0.15000  1.0 3.0
   38    37    43    45   0.15000  1.0 3.0
   38    37    43    48  -0.11250  1.0 3.0
   39    37    43    44   0.15000  1.0 3.0
   39    37    43    45   0.15000  1.0 3.0
   39    37    43    48  -0.11250  1.0 3.0
   43    48    50    51   0.00000  1.0 1.0
   43    48    50    52   0.60050  1.0 1.0
   43    48    50    52   0.05600 -1.0 2.0
   43    48    50    52   0.26150  1.0 3.0
   43    48    50    53   0.55300  1.0 1.0
   43    48    50    53   1.25850 -1.0 2.0
   43    48    50    53  -0.23600  1.0 3.0
   44    43    48    49   0.00000  1.0 1.0
   44    43    48    50   0.00000  1.0 1.0
   45    43    48    49   0.00000  1.0 1.0
   45    43    48    50   0.00000  1.0 1.0
   48    50   -52    33  -0.95700  1.0 1.0
   48    50   -52    33  -0.18200 -1.0 2.0
   48    50   -52    33   0.29450  1.0 3.0
   48    50    52    54  -0.95700  1.0 1.0
   48    50    52    54  -0.18200 -1.0 2.0
   48    50    52    54   0.29450  1.0 3.0
   48    50    52    55  -0.09450  1.0 1.0
   48    50    52    55  -1.12950 -1.0 2.0
   48    50    52    55   0.54000  1.0 3.0
   48    50    53    57  -1.11000  1.0 1.0
   48    50    53    57   0.50250 -1.0 2.0
   48    50    53    57   0.47450  1.0 3.0
   49    48    50    51   0.00000  1.0 1.0
   49    48    50    52   0.30150 -1.0 2.0
   49    48    50    53   0.30150 -1.0 2.0
   50    52    54    61   0.07850  1.0 1.0
   50    52    54    61  -0.03950 -1.0 2.0
   50    52    54    61   0.67350  1.0 3.0
   50    52    54    67   0.02550  1.0 1.0
   50    52    54    67  -0.02600 -1.0 2.0
   50    52    54    67   1.20400  1.0 3.0
   50    52    54    63   0.56750  1.0 1.0
   50    52    54    63  -0.07550 -1.0 2.0
   50    52    54    63   0.20000  1.0 3.0
   50    52    55    56  -0.11600  1.0 1.0
   50    52    55    56  -0.09450 -1.0 2.0
   50    52    55    56   0.21250  1.0 3.0
   50    53    57    58   0.37050  1.0 3.0
   50    53    57    59   0.37050  1.0 3.0
   50    53    57    60   0.37050  1.0 3.0
   51    50    52    33   0.15000  1.0 3.0
   51    50    52    54   0.15000  1.0 3.0
   51    50    52    55   0.23400  1.0 3.0
   51    50    53    57   0.37050  1.0 3.0
   52    33    37    38   0.15000  1.0 3.0
   52    33    37    39   0.15000  1.0 3.0
   52    33   -37    43   0.56750  1.0 1.0
   52    33   -37    43  -0.07550 -1.0 2.0
   52    33   -37    43   0.20000  1.0 3.0
   52    33    40    41   0.15000  1.0 3.0
   52    33    40    42   0.15000  1.0 3.0
   52    33    40    46   0.86500  1.0 1.0
   52    33    40    46  -0.17500 -1.0 2.0
   52    33    40    46   0.20800  1.0 3.0
   52    50    53    57   0.06250  1.0 1.0
   52    50    53    57  -0.01100 -1.0 2.0
   52    50    53    57   0.28050  1.0 3.0
   52    54    61    62   0.15000  1.0 3.0
   52    54   -61    67   0.02550  1.0 1.0
   52    54   -61    67  -0.02600 -1.0 2.0
   52    54   -61    67   1.20400  1.0 3.0
   52    54    61    68   0.56750  1.0 1.0
   52    54    61    68  -0.07550 -1.0 2.0
   52    54    61    68   0.20000  1.0 3.0
   52    54   -67    61   0.06250  1.0 1.0
   52    54   -67    61  -0.01100 -1.0 2.0
   52    54   -67    61   0.28050  1.0 3.0
   52    54    63    64   0.15000  1.0 3.0
   52    54    63    65   0.15000  1.0 3.0
   52    54    63    66   0.15000  1.0 3.0
   54    52    55    56  -0.11600  1.0 1.0
   54    52    55    56  -0.09450 -1.0 2.0
   54    52    55    56   0.21250  1.0 3.0
   54    61    68    69   0.15000  1.0 3.0
   54    61    68    70   0.15000  1.0 3.0
   54    61    68    71   0.34400  1.0 1.0
   54    61    68    71   0.09450 -1.0 2.0
   54    61    68    71   0.11100  1.0 3.0
   61    54    63    64   0.15000  1.0 3.0
   61    54    63    65   0.15000  1.0 3.0
   61    54    63    66   0.15000  1.0 3.0
   61    68    71    72   0.00000  1.0 1.0
   61    68    71    73   0.09850  1.0 1.0
   61    68    71    73   0.15250 -1.0 2.0
   61    68    71    73  -0.50650  1.0 3.0
   62    61   -67    54   0.36800  1.0 3.0
   62    61    68    69   0.15000  1.0 3.0
   62    61    68    70   0.15000  1.0 3.0
   62    61    68    71   0.15000  1.0 3.0
   67    54   -61    62   0.23400  1.0 3.0
   67    54   -61    68   0.02550  1.0 1.0
   67    54   -61    68  -0.02600 -1.0 2.0
   67    54   -61    68   1.20400  1.0 3.0
   67    54    63    64   0.23400  1.0 3.0
   67    54    63    65   0.23400  1.0 3.0
   67    54    63    66   0.23400  1.0 3.0
   67    61    68    69   0.23400  1.0 3.0
   67    61    68    70   0.23400  1.0 3.0
   67    61    68    71   0.61850  1.0 1.0
   67    61    68    71  -0.22750 -1.0 2.0
   67    61    68    71   0.15300  1.0 3.0
   68    61   -67    54   0.06250  1.0 1.0
   68    61   -67    54  -0.01100 -1.0 2.0
   68    61   -67    54   0.28050  1.0 3.0
   68    71    73    74   7.00000 -1.0 2.0
   68    71    73    78   7.00000 -1.0 2.0
   69    68    71    72   0.33100  1.0 3.0
   69    68    71    73   0.00000  1.0 1.0
   70    68    71    72   0.33100  1.0 3.0
   70    68    71    73   0.00000  1.0 1.0
   71    73    74    75   0.00000  1.0 1.0
   71    73    74    76   0.00000  1.0 1.0
   71    73    74    77   0.00000  1.0 1.0
   71    73    78    79   0.00000  1.0 1.0
   71    73    78    80   0.00000  1.0 1.0
   71    73    78    81   0.00000  1.0 1.0
   72    71    73    74   7.00000 -1.0 2.0
   72    71    73    78   7.00000 -1.0 2.0
   74    73    78    79   0.34800  1.0 3.0
   74    73    78    80   0.34800  1.0 3.0
   74    73    78    81   0.34800  1.0 3.0
   78    73    74    75   0.34800  1.0 3.0
   78    73    74    76   0.34800  1.0 3.0
   78    73    74    77   0.34800  1.0 3.0
   63    54    61    62   0.15000  1.0 3.0
   63    54   -61    67   0.02550  1.0 1.0
   63    54   -61    67  -0.02600 -1.0 2.0
   63    54   -61    67   1.20400  1.0 3.0
   63    54    61    68   0.56750  1.0 1.0
   63    54    61    68  -0.07550 -1.0 2.0
   63    54    61    68   0.20000  1.0 3.0
   63    54   -67    61   0.06250  1.0 1.0
   63    54   -67    61  -0.01100 -1.0 2.0
   63    54   -67    61   0.28050  1.0 3.0
   55    52    54    61   0.86500  1.0 1.0
   55    52    54    61  -0.17500 -1.0 2.0
   55    52    54    61   0.20800  1.0 3.0
   55    52    54    67   3.69350  1.0 1.0
   55    52    54    67  -1.82950 -1.0 2.0
   55    52    54    63   0.86500  1.0 1.0
   55    52    54    63  -0.17500 -1.0 2.0
   55    52    54    63   0.20800  1.0 3.0
   53    50    52    33   0.62750  1.0 1.0
   53    50    52    33  -0.30950 -1.0 2.0
   53    50    52    33   0.27300  1.0 3.0
   53    50    52    54  -0.26800  1.0 1.0
   53    50    52    54   0.69150 -1.0 2.0
   53    50    52    54  -0.48750  1.0 3.0
   53    50    52    55   3.69350  1.0 1.0
   53    50    52    55  -1.82950 -1.0 2.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    43   0.56750  1.0 1.0
   40    33    37    43  -0.07550 -1.0 2.0
   40    33    37    43   0.20000  1.0 3.0
   40    33    52    50   0.56750  1.0 1.0
   40    33    52    50  -0.07550 -1.0 2.0
   40    33    52    50   0.20000  1.0 3.0
   40    33    52    54   0.47050  1.0 1.0
   40    33    52    54   0.03900 -1.0 2.0
   40    33    52    54   0.20100  1.0 3.0
   40    33    52    55   0.86500  1.0 1.0
   40    33    52    55  -0.17500 -1.0 2.0
   40    33    52    55   0.20800  1.0 3.0
   41    40    46    47   0.19450  1.0 3.0
   42    40    46    47   0.19450  1.0 3.0
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
   43    50    48    49  10.50000 -1.0 2.0
   68    72    71    73  15.00000 -1.0 2.0
   74    78    73    71  15.00000 -1.0 2.0
END
