* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    144    239     431
    1     0 S   NP   _N1_     1    28.02533    97.56179   -24.07178
    2     1 S   H    _HN1     2     1.02836    39.94826   171.00614
    3     1 S   H    _H1_     3     1.02778   112.06252   -97.15101
    4     1 S   H    _H2_     4     1.02957    68.11236     4.55557
    5     1 S   CT   _CA1     5     1.50150   133.24919   102.47224
    6     5 S   HC   _HA1     6     1.09577   105.19115    98.94763
    7     5 S   CO3  _C1_     7     1.53774   112.29094   -21.19547
    8     7 S   O2Z  _O11     8     1.26370   114.99087   -44.89029
    9     7 S   O2Z  _O12     9     1.26229   114.92767   134.02647
   10     5 S   CT   _CB1    10     1.53081   107.39959  -143.18986
   11    10 S   HC   HB11    11     1.09831   109.29175   -50.33917
   12    10 S   HC   HB12    12     1.09814   110.45794    66.20228
   13    10 S   CT   _CG1    13     1.53036   112.69675  -171.38306
   14    13 S   HC   HG11    14     1.09591   110.53137   -65.32110
   15    13 S   HC   HG12    15     1.09660   109.88462    53.89518
   16    13 S   C    _CD1    16     1.51859   112.21970   174.23272
   17    16 S   O    _OE1    17     1.22772   123.24958     2.73895
   18    16 S   N    _N2_    18     1.38551   111.80210  -177.22738
   19    18 S   H    _HN2    19     1.01567   119.16740     3.46068
   20    18 S   CT1  _CA2    20     1.45808   122.79729   177.74649
   21    20 S   HC   _HA2    21     1.09748   108.82226    26.63594
   22    20 S   C    _C2_    22     1.53036   107.28307   -90.22210
   23    22 S   O    _O2_    23     1.22968   123.18952   -23.74633
   24    20 S   CT   _CB2    32     1.53283   112.30988   149.79670
   25    24 S   HC   HB21    33     1.09536   110.00379    54.72108
   26    24 S   HC   HB22    34     1.09392   109.50996   173.47502
   27    22 S   N    _N3_    24     1.38548   112.46247   158.82670
   28    27 S   H    _HN3    25     1.01657   120.27589    -2.53497
   29    24 S   S    _SG2    35     1.82927   110.94093   -66.74950
   30    27 S   CT   _CA3    26     1.45339   122.57181   178.32065
   31    30 S   HC   HA31    27     1.09569   107.97148   -51.89323
   32    30 S   HC   HA32    28     1.09556   107.49040    64.48104
   33    29 S   CT   _C20    36     1.86290   101.64186   175.24107
   34    33 S   OM   _O39    37     1.32076   108.21099   -70.84466
   35    30 S   CO3  _C3_    29     1.52900   114.28254  -173.93489
   36    35 S   O2Z  _O31    30     1.26339   116.07894    -1.33954
   37    35 S   O2Z  _O32    31     1.26435   114.41081   178.61803
   38    33 S   CO4  _C19    38     1.54220   109.11963   175.26145
   39    38 S   O    _O36    39     1.23568   122.32552     9.17074
   40    33 S   CT   _C21    70     1.54479   113.45226    52.97323
   41    40 S   HC   _H4_    71     1.10161   109.00965   -67.92006
   42    38 S   CT   _C17    40     1.54446   117.88745  -174.86519
   43    42 S   HC   _H3_    41     1.10072   103.88273   -81.64941
   44    40 S   C    _C23    72     1.53193   114.71394    51.60960
   45    44 S   O    _O38    73     1.22710   124.23408    20.23150
   46    42 S   CT   _C18    42     1.53758   111.93798   164.57876
   47    46 S   HC   _H11    43     1.09752   110.57256   167.24843
   48    46 S   HC   _H12    44     1.09448   107.80786    50.69961
   49    44 S   N    _N4_    74     1.37658   113.13082  -160.84134
   50    49 S   H    _H13    75     1.01435   122.70963    -0.51586
   51    49 S   H    _H14    76     1.01414   120.15027  -178.70427
   52    46 S   CA   _C6_    45     1.51575   111.06761   -72.09177
   53    52 S   CA   _C7_    46     1.39998   118.22296   -42.93995
   54    53 S   CA   _C8_    47     1.42186   123.43895   177.31912
   55    54 S   OM   _O34    48     1.28405   121.25049  -179.83331
   56    53 S   CO4  _C15    65     1.49980   115.43577    -5.54121
   57    56 S   O    _O35    66     1.23001   120.83587  -139.05860
   58    54 S   CA   _C9_    49     1.45576   116.35046    -2.06630
   59    42 S   CT   _C16    67     1.52756   115.30461    37.07566
   60    58 S   CA   _C10    50     1.44096   121.46905     1.31537
   61    59 S   CO4  _C22    68     1.52485   115.16713   -28.21881
   62    61 S   O    _O37    69     1.23512   121.31702  -147.30578
   63    59 S   OH   _O40    77     1.44050   106.41386  -144.00331
   64    63 S   HO   _H15    78     0.97473   107.32376   180.00000
   65    52 S   CA   _C5_    51     1.40920   122.52622   138.74921
   66    60 S   CA   _C11    56     1.44492   116.94399  -174.16215
   67    66 S   Cl   Cl1_    57     1.74234   124.23638   168.26276
   68    65 S   CT   _C4_    52     1.51440   117.29584    12.17976
   69    68 S   HC   _H5_    53     1.09343   110.91794   -93.88692
   70    68 S   HC   _H6_    54     1.09522   111.83662    27.43722
   71    68 S   HC   _H7_    55     1.09368   111.11280   141.64934
   72    66 S   CA   _C12    58     1.39850   123.05200    -5.94989
   73    72 S   HA   _H8_    59     1.08733   121.26834  -179.44187
   74    72 S   CA   _C13    60     1.37321   119.79571     1.91234
   75    74 S   HA   _H9_    61     1.08606   120.17496   179.96574
   76    58 S   CA   _C14    62     1.43717   121.90182  -178.66075
   77    76 S   OH   _O33    63     1.37974   122.98481    -2.16609
   78    77 S   HO   _H10    64     0.97495   107.44894     0.81012
  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   9   5   4   3
  14   7   2   1   1  14   5  12   6  14   8   7   4  12   5   4
   3   1   1  14  12  11   4   8   3  11   4  12   3   1   1   1
   8   7   3   3   2   1   1   5   3   4   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    61    40    41    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    46    59    61    62    40    41    44    45    49  
   38    39    42    61    40    41    44  
   36    37  
   37  
    0  
   39    42    43    46    47    48    52    56    59    61    40    41    44    63  
   42    43    46    59    40  
   41    44    45    49    50    51    63    42    56    59    61    62  
   44    45    49    59    61    62  
   43    46    47    48    52    53    65    56    57    59    61    62    63    64  
   46    47    48    52    56    59    61    63  
   45    49    50    51    59    61    62  
   49    50    51    61  
   47    48    52    53    54    60    65    68    56    59    61    63  
   48    52    53    65    59  
   52    53    65    59  
   50    51    61  
   51  
    0  
   53    54    55    58    60    65    68    69    70    71    66    56    57    59  
   54    55    58    60    65    68    76    56    57    59    61    63  
   55    58    60    65    66    74    76    77    56    57    59  
   58    60    76    56  
   57    59    61    62    63    64    58    65  
   59    61    63  
   60    65    68    66    67    72    74    75    76    77    78  
   61    62    63    64  
   65    68    69    70    71    66    67    72    73    74    76    77  
   62    63    64  
   63  
   64  
    0  
   68    69    70    71    66    67    72    76  
   67    72    73    74    75    76    68  
   72    73    74  
   69    70    71  
   70    71  
   71  
    0  
   73    74    75    76    77  
   74    75    76  
   75    76    77    78  
   76    77  
   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  -0.175000   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   4.2000   0.3000  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   46   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   50   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   51   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   52   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   53   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   54   3.5500   0.0700  -0.170000   2.5000   1.7750   0.001000000  -0.843144165
   55   3.1500   0.2500  -0.830000   1.7825   1.5750   0.001000000  -0.126889456
   56   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   59   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   60   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   66   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   67   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   68   3.5000   0.0660  -0.065000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   77   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.435000   0.9960   0.8600   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   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    34   570.000  1.307
   33    38   317.000  1.522
   33    40   268.000  1.529
   38    39   570.000  1.229
   38    42   317.000  1.522
   42    43   340.000  1.090
   42    46   268.000  1.529
   42    59   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    52   317.000  1.510
   52    53   469.000  1.400
   52    65   469.000  1.400
   53    54   469.000  1.400
   53    56   310.000  1.470
   54    55   450.000  1.364
   54    58   469.000  1.400
   58    60   469.000  1.400
   58    76   469.000  1.400
   60    65   469.000  1.400
   60    66   469.000  1.400
   65    68   317.000  1.510
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   66    67   300.000  1.725
   66    72   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   367.000  1.080
   74    76   469.000  1.400
   76    77   450.000  1.364
   77    78   553.000  0.945
   56    57   570.000  1.229
   56    59   317.000  1.522
   59    61   317.000  1.522
   59    63   320.000  1.410
   61    62   570.000  1.229
   61    40   317.000  1.522
   40    41   340.000  1.090
   40    44   317.000  1.522
   44    45   570.000  1.229
   44    49   490.000  1.335
   49    50   434.000  1.010
   49    51   434.000  1.010
   63    64   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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    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    34    85.00000  114.68000
   29    33    38    75.00000  110.18000
   29    33    40    75.00000  111.63000
   33    38    39    80.00000  120.40000
   33    38    42    70.00000  116.00000
   33    40    61    63.00000  111.10000
   33    40    41    37.50000  110.70000
   33    40    44    63.00000  111.10000
   38    33    34    90.00000  108.74100
   38    42    43    35.00000  109.50000
   38    42    46    63.00000  111.10000
   38    42    59    63.00000  111.10000
   42    38    39    80.00000  120.40000
   42    46    47    37.50000  110.70000
   42    46    48    37.50000  110.70000
   42    46    52    70.00000  112.17500
   42    59    56    63.00000  111.10000
   42    59    61    63.00000  111.10000
   42    59    63    50.00000  109.50000
   46    42    43    37.50000  110.70000
   46    52    53    70.00000  120.00000
   46    52    65    70.00000  120.00000
   48    46    47    33.00000  107.80000
   52    46    47    35.00000  109.50000
   52    46    48    35.00000  109.50000
   52    53    54    63.00000  120.00000
   52    53    56    60.00000  119.52600
   52    65    60    63.00000  120.00000
   52    65    68    70.00000  120.00000
   53    54    55    70.00000  120.00000
   53    54    58    63.00000  120.00000
   53    56    57    75.00000  123.78400
   53    56    59    65.00000  115.47100
   54    58    60    63.00000  120.00000
   54    58    76    63.00000  120.00000
   58    54    55    70.00000  120.00000
   58    60    65    63.00000  120.00000
   58    60    66    63.00000  120.00000
   58    76    74    63.00000  120.00000
   58    76    77    70.00000  120.00000
   60    65    68    70.00000  120.00000
   60    66    67    75.00000  120.00000
   60    66    72    63.00000  120.00000
   65    52    53    63.00000  120.00000
   65    68    69    35.00000  109.50000
   65    68    70    35.00000  109.50000
   65    68    71    35.00000  109.50000
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   66    60    65    63.00000  120.00000
   66    72    73    35.00000  120.00000
   66    72    74    63.00000  120.00000
   72    66    67    75.00000  120.00000
   72    74    75    35.00000  120.00000
   72    74    76    63.00000  120.00000
   74    72    73    35.00000  120.00000
   74    76    77    70.00000  120.00000
   76    58    60    63.00000  120.00000
   76    74    75    35.00000  120.00000
   76    77    78    35.00000  113.00000
   56    53    54    60.00000  119.52600
   56    59    61    75.00000  107.99600
   56    59    63    90.00000  109.61100
   59    42    43    37.50000  110.70000
   59    42    46    58.35000  112.70000
   59    56    57    80.00000  120.40000
   59    61    62    80.00000  120.40000
   59    61    40    70.00000  116.00000
   59    63    64    55.00000  108.50000
   61    40    41    35.00000  109.50000
   61    40    44    70.00000  107.85200
   40    33    34    50.00000  109.50000
   40    33    38    63.00000  111.10000
   40    61    62    80.00000  120.40000
   40    44    45    80.00000  120.40000
   40    44    49    70.00000  116.60000
   44    40    41    35.00000  109.50000
   44    49    50    35.00000  119.80000
   44    49    51    35.00000  119.80000
   49    44    45    80.00000  122.90000
   51    49    50    35.00000  120.00000
   63    59    61    90.00000  109.61100
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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    34   0.13850  1.0 1.0
   24    29    33    34  -1.34450 -1.0 2.0
   24    29    33    34   0.57400  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    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    38    39   0.30150 -1.0 2.0
   29    33    38    42   0.65300  1.0 1.0
   29    33    38    42  -0.03850 -1.0 2.0
   29    33    38    42   0.33900  1.0 3.0
   29    33    40    61   0.56750  1.0 1.0
   29    33    40    61  -0.07550 -1.0 2.0
   29    33    40    61   0.20000  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.56750  1.0 1.0
   29    33    40    44  -0.07550 -1.0 2.0
   29    33    40    44   0.20000  1.0 3.0
   33    38    42    43   0.00000  1.0 1.0
   33    38    42    46   0.60050  1.0 1.0
   33    38    42    46   0.05600 -1.0 2.0
   33    38    42    46   0.26150  1.0 3.0
   33    38    42    59   0.60050  1.0 1.0
   33    38    42    59   0.05600 -1.0 2.0
   33    38    42    59   0.26150  1.0 3.0
   33    40    44    45   0.30150 -1.0 2.0
   33    40    44    49   1.39750  1.0 1.0
   33    40    44    49  -0.07950 -1.0 2.0
   33    40    44    49  -0.18750  1.0 3.0
   34    33    38    39   0.30150 -1.0 2.0
   34    33    38    42   0.55300  1.0 1.0
   34    33    38    42   1.25850 -1.0 2.0
   34    33    38    42  -0.23600  1.0 3.0
   34    33    40    61  -0.09450  1.0 1.0
   34    33    40    61  -1.12950 -1.0 2.0
   34    33    40    61   0.54000  1.0 3.0
   34    33    40    41   0.23400  1.0 3.0
   34    33    40    44  -0.09450  1.0 1.0
   34    33    40    44  -1.12950 -1.0 2.0
   34    33    40    44   0.54000  1.0 3.0
   38    33    40    61   0.11950  1.0 1.0
   38    33    40    61   0.20300 -1.0 2.0
   38    33    40    61  -0.70800  1.0 3.0
   38    33    40    41  -0.11250  1.0 3.0
   38    33    40    44   0.11950  1.0 1.0
   38    33    40    44   0.20300 -1.0 2.0
   38    33    40    44  -0.70800  1.0 3.0
   38    42    46    47  -0.11250  1.0 3.0
   38    42    46    48  -0.11250  1.0 3.0
   38    42    46    52   0.56750  1.0 1.0
   38    42    46    52  -0.07550 -1.0 2.0
   38    42    46    52   0.20000  1.0 3.0
   38    42    59    56   0.11950  1.0 1.0
   38    42    59    56   0.20300 -1.0 2.0
   38    42    59    56  -0.70800  1.0 3.0
   38    42   -59    61   0.11950  1.0 1.0
   38    42   -59    61   0.20300 -1.0 2.0
   38    42   -59    61  -0.70800  1.0 3.0
   38    42    59    63  -0.09450  1.0 1.0
   38    42    59    63  -1.12950 -1.0 2.0
   38    42    59    63   0.54000  1.0 3.0
   39    38    42    43   0.00000  1.0 1.0
   39    38    42    46   0.30150 -1.0 2.0
   39    38    42    59   0.30150 -1.0 2.0
   42    46    52    53   0.04150 -1.0 2.0
   42    46    52    65   0.04150 -1.0 2.0
   42    59    61    62   0.30150 -1.0 2.0
   42    59    61    40   0.60050  1.0 1.0
   42    59    61    40   0.05600 -1.0 2.0
   42    59    61    40   0.26150  1.0 3.0
   42    59    63    64  -0.11600  1.0 1.0
   42    59    63    64  -0.09450 -1.0 2.0
   42    59    63    64   0.21250  1.0 3.0
   43    42    46    47   0.15000  1.0 3.0
   43    42    46    48   0.15000  1.0 3.0
   43    42    46    52   0.43200  1.0 3.0
   43    42    59    56  -0.11250  1.0 3.0
   43    42    59    61  -0.11250  1.0 3.0
   43    42    59    63   0.23400  1.0 3.0
   46    42    59    56  -0.95700  1.0 1.0
   46    42    59    56  -0.18200 -1.0 2.0
   46    42    59    56   0.29450  1.0 3.0
   46    42    59    61  -0.95700  1.0 1.0
   46    42    59    61  -0.18200 -1.0 2.0
   46    42    59    61   0.29450  1.0 3.0
   46    42    59    63   0.86500  1.0 1.0
   46    42    59    63  -0.17500 -1.0 2.0
   46    42    59    63   0.20800  1.0 3.0
   46    52    53    54   3.62500 -1.0 2.0
   46    52   -53    56   3.62500 -1.0 2.0
   46    52    65    60   3.62500 -1.0 2.0
   46    52    65    68   3.62500 -1.0 2.0
   47    46    52    53   0.00000  1.0 1.0
   47    46    52    65   0.00000  1.0 1.0
   48    46    52    53   0.00000  1.0 1.0
   48    46    52    65   0.00000  1.0 1.0
   52    53    54    55   3.62500 -1.0 2.0
   52    53    54    58   3.62500 -1.0 2.0
   52    53    56    57   1.05000 -1.0 2.0
   52    53    56    59   2.26350  1.0 1.0
   52    53    56    59   0.76750 -1.0 2.0
   52    53    56    59   0.22500  1.0 3.0
   52    65    68    69   0.00000  1.0 1.0
   52    65    68    70   0.00000  1.0 1.0
   52    65    68    71   0.00000  1.0 1.0
   53    52    65    60   3.62500 -1.0 2.0
   53    52    65    68   3.62500 -1.0 2.0
   53    54   -58    60   3.62500 -1.0 2.0
   53    54    58    76   3.62500 -1.0 2.0
   53    56   -59    42   0.05850 -1.0 2.0
   53    56   -59    42   0.17250  1.0 3.0
   53    56    59    61   0.65300  1.0 1.0
   53    56    59    61  -0.03850 -1.0 2.0
   53    56    59    61   0.33900  1.0 3.0
   53    56    59    63   0.65300  1.0 1.0
   53    56    59    63  -0.03850 -1.0 2.0
   53    56    59    63   0.33900  1.0 3.0
   54    53    56    57   1.05000 -1.0 2.0
   54    53    56    59   2.26350  1.0 1.0
   54    53    56    59   0.76750 -1.0 2.0
   54    53    56    59   0.22500  1.0 3.0
   54    58    60    65   3.62500 -1.0 2.0
   54    58    60    66   3.62500 -1.0 2.0
   54    58    76    74   3.62500 -1.0 2.0
   54    58    76    77   3.62500 -1.0 2.0
   55    54    58    60   3.62500 -1.0 2.0
   55    54    58    76   3.62500 -1.0 2.0
   58    60   -65    52   3.62500 -1.0 2.0
   58    60    65    68   3.62500 -1.0 2.0
   58    60    66    67   3.62500 -1.0 2.0
   58    60    66    72   3.62500 -1.0 2.0
   58    76    77    78   0.84100 -1.0 2.0
   60    58    76    74   3.62500 -1.0 2.0
   60    58    76    77   3.62500 -1.0 2.0
   60    65    68    69   0.00000  1.0 1.0
   60    65    68    70   0.00000  1.0 1.0
   60    65    68    71   0.00000  1.0 1.0
   60    66    72    73   3.62500 -1.0 2.0
   60    66   -72    74   3.62500 -1.0 2.0
   65    52   -53    54   3.62500 -1.0 2.0
   65    52    53    56   3.62500 -1.0 2.0
   65    60    66    67   3.62500 -1.0 2.0
   65    60    66    72   3.62500 -1.0 2.0
   66    60    65    52   3.62500 -1.0 2.0
   66    60    65    68   3.62500 -1.0 2.0
   66    72    74    75   3.62500 -1.0 2.0
   66    72    74    76   3.62500 -1.0 2.0
   67    66    72    73   3.62500 -1.0 2.0
   67    66    72    74   3.62500 -1.0 2.0
   72    74   -76    58   3.62500 -1.0 2.0
   72    74    76    77   3.62500 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    76    77    78   0.84100 -1.0 2.0
   75    74    76    58   3.62500 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   76    58    60    65   3.62500 -1.0 2.0
   76    58   -60    66   3.62500 -1.0 2.0
   56    53    54    55   3.62500 -1.0 2.0
   56    53    54    58   3.62500 -1.0 2.0
   56    59    61    62   0.30150 -1.0 2.0
   56    59    61    40   0.65300  1.0 1.0
   56    59    61    40  -0.03850 -1.0 2.0
   56    59    61    40   0.33900  1.0 3.0
   56    59    63    64   0.91850  1.0 1.0
   56    59    63    64   0.57950  1.0 3.0
   57    56    59    42   0.30150 -1.0 2.0
   57    56    59    61   0.30150 -1.0 2.0
   57    56    59    63   0.30150 -1.0 2.0
   59    42    46    47   0.15000  1.0 3.0
   59    42    46    48   0.15000  1.0 3.0
   59    42   -46    52  -0.03700  1.0 1.0
   59    42   -46    52   0.37200 -1.0 2.0
   59    42   -46    52  -0.47300  1.0 3.0
   59    61   -40    33   0.60050  1.0 1.0
   59    61   -40    33   0.05600 -1.0 2.0
   59    61   -40    33   0.26150  1.0 3.0
   59    61    40    41   0.00000  1.0 1.0
   59    61    40    44   0.65300  1.0 1.0
   59    61    40    44  -0.03850 -1.0 2.0
   59    61    40    44   0.33900  1.0 3.0
   61    59    63    64   0.91850  1.0 1.0
   61    59    63    64   0.57950  1.0 3.0
   61    40    44    45   0.30150 -1.0 2.0
   61    40    44    49   0.00000  1.0 1.0
   62    61    40    33   0.30150 -1.0 2.0
   62    61    40    41   0.00000  1.0 1.0
   62    61    40    44   0.30150 -1.0 2.0
   40    33    38    39   0.30150 -1.0 2.0
   40    33   -38    42   0.60050  1.0 1.0
   40    33   -38    42   0.05600 -1.0 2.0
   40    33   -38    42   0.26150  1.0 3.0
   40    44    49    50   2.45000 -1.0 2.0
   40    44    49    51   2.45000 -1.0 2.0
   41    40    44    45   0.00000  1.0 1.0
   41    40    44    49   0.00000  1.0 1.0
   45    44    49    50   2.45000 -1.0 2.0
   45    44    49    51   2.45000 -1.0 2.0
   63    59    61    62   0.30150 -1.0 2.0
   63    59    61    40   0.55300  1.0 1.0
   63    59    61    40   1.25850 -1.0 2.0
   63    59    61    40  -0.23600  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
   36    30    35    37  10.50000 -1.0 2.0
   33    42    38    39  10.50000 -1.0 2.0
   53    65    52    46   4.00000 -1.0 2.0
   54    56    53    52   4.00000 -1.0 2.0
   58    55    54    53   4.00000 -1.0 2.0
   60    76    58    54   4.00000 -1.0 2.0
   65    66    60    58   4.00000 -1.0 2.0
   60    68    65    52   4.00000 -1.0 2.0
   72    67    66    60   4.00000 -1.0 2.0
   74    73    72    66   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   74    77    76    58   4.00000 -1.0 2.0
   53    59    56    57  10.50000 -1.0 2.0
   59    40    61    62  10.50000 -1.0 2.0
   40    49    44    45  10.50000 -1.0 2.0
   51    44    49    50   1.00000 -1.0 2.0
END
