* LIGAND DATABASE FILE (OPLS2005)
*
001      86    88    152    245     456
    1     0 S   NP   _N1_     1    28.51942    98.94608   -22.05236
    2     1 S   H    _HN1     2     1.02776   101.93833   -99.39225
    3     1 S   H    _H1_     3     1.02957    62.26893     5.21988
    4     1 S   H    _H2_     4     1.02835    49.58870   157.16505
    5     1 S   CT   _CA1     5     1.50143   145.19706    91.38449
    6     5 S   HC   _HA1     6     1.09574   105.19998   107.11997
    7     5 S   CO3  _C1_     7     1.53773   112.36467   -13.05590
    8     7 S   O2Z  _O11     8     1.26368   114.98738   -43.38130
    9     7 S   O2Z  _O12     9     1.26231   114.93008   135.65915
   10     5 S   CT   _CB1    10     1.53089   107.41683  -134.96504
   11    10 S   HC   HB11    11     1.09830   109.30412   -50.24999
   12    10 S   HC   HB12    12     1.09815   110.43344    66.29266
   13    10 S   CT   _CG1    13     1.53036   112.71099  -171.30579
   14    13 S   HC   HG11    14     1.09591   110.53483   -65.22596
   15    13 S   HC   HG12    15     1.09659   109.88692    53.99692
   16    13 S   C    _CD1    16     1.51847   112.24787   174.35989
   17    16 S   O    _OE1    17     1.22764   123.26438     2.60211
   18    16 S   N    _N2_    18     1.38542   111.77795  -177.47013
   19    18 S   H    _HN2    19     1.01587   119.10303     4.10904
   20    18 S   CT1  _CA2    20     1.45882   122.82129   177.47656
   21    20 S   HC   _HA2    21     1.09706   108.89571    24.45593
   22    20 S   C    _C2_    22     1.52812   106.47551   -92.81059
   23    22 S   O    _O2_    23     1.22993   122.82467   -35.24708
   24    20 S   CT   _CB2    32     1.53080   112.16133   147.62973
   25    24 S   HC   HB21    33     1.09524   109.77562    52.28172
   26    24 S   HC   HB22    34     1.09393   110.18644   170.94423
   27    22 S   N    _N3_    24     1.38439   112.69085   146.81032
   28    27 S   H    _HN3    25     1.01569   120.18175     0.83110
   29    24 S   S    _SG2    35     1.82999   110.39368   -68.11939
   30    27 S   CT   _CA3    26     1.45369   122.63029   179.72446
   31    30 S   HC   HA31    27     1.09551   107.17631   -72.08350
   32    30 S   HC   HA32    28     1.09565   108.32697    44.32728
   33    29 S   CT   _C18    36     1.86037   100.40062  -174.47054
   34    30 S   CO3  _C3_    29     1.52933   114.43065   166.58869
   35    34 S   O2Z  _O31    30     1.26387   116.16436    -1.08858
   36    34 S   O2Z  _O32    31     1.26439   114.40368   178.88162
   37    33 S   CM   _C13    37     1.53602   109.77792   -58.22576
   38    33 S   OS1  _O35    64     1.43332   113.48026    66.71849
   39    37 S   CO4  _C14    38     1.50628   112.87270   -60.54142
   40    39 S   O    _O33    39     1.22576   124.40716   142.23375
   41    37 S   CMA  _C12    46     1.36404   126.36998   121.28674
   42    41 S   OM   _O42    47     1.26335   131.50445     0.32325
   43    38 S   CO1  _C19    65     1.43321   119.19046    47.84037
   44    43 S   HC   _H3_    66     1.09669   110.48725    31.03842
   45    39 S   CM   _C15    40     1.48268   116.25246   -35.26068
   46    45 S   HC   _H14    41     1.08821   114.43247  -175.78588
   47    41 S   CM   _C11    48     1.46592   121.08304   179.25822
   48    47 S   HC   _H13    49     1.08872   115.27703   -96.60128
   49    43 S   CT   _C20    67     1.53559   106.49056   150.68606
   50    49 S   HC   _H4_    68     1.09713   110.33673    51.63789
   51    45 S   CMA  _C16    42     1.34415   125.95269     3.83472
   52    51 S   OM   _O41    43     1.26157   129.84372  -178.40541
   53    47 S   CM   _C10    50     1.34595   123.75709    85.77579
   54    53 S   HC   _H12    51     1.08808   119.34300     0.08393
   55    49 S   CT   _C21    69     1.52943   111.27917   174.10891
   56    55 S   HC   _H5_    70     1.09673   110.19425    73.15599
   57    49 S   OH5  _O40    85     1.42868   110.00664   -65.82853
   58    57 S   HO   _H20    86     0.97446   107.21216    45.84760
   59    33 S   CO4  _C17    44     1.54485   109.08974  -171.74526
   60    59 S   O    _O34    45     1.23503   121.38585  -118.15636
   61    53 S   CA   _C9_    52     1.47069   124.76385   179.15420
   62    55 S   CT   _C22    71     1.53123   111.33088   -49.70743
   63    62 S   HC   _H6_    72     1.09646   108.61276   -72.18494
   64    55 S   OH5  _O39    83     1.43075   109.74274  -170.89351
   65    64 S   HO   _H19    84     0.97239   107.98392    59.33963
   66    61 S   CA   _C4_    53     1.40303   122.58486    32.34922
   67    66 S   HA   _H8_    54     1.08732   120.93304    -0.83650
   68    62 S   CT   _C23    73     1.53311   110.68085    49.48929
   69    68 S   HC   _H7_    74     1.09814   110.36565    65.14566
   70    62 S   OH5  _O38    81     1.42690   109.73823   171.19614
   71    70 S   HO   _H18    82     0.97237   108.10092   -57.12840
   72    66 S   CA   _C5_    55     1.39700   120.62135   178.49963
   73    72 S   HA   _H9_    56     1.08626   119.79536   179.80617
   74    43 S   OS1  _O36    75     1.42834   110.44470   -90.77323
   75    68 S   CT   _C24    76     1.53135   112.71410  -174.94309
   76    75 S   HC   _H15    77     1.09421   111.14693   -64.20001
   77    75 S   HC   _H16    78     1.09487   110.07899   174.92630
   78    72 S   CA   _C6_    57     1.39087   119.70021    -0.53449
   79    75 S   OH5  _O37    79     1.42258   110.28100    56.12526
   80    79 S   HO   _H17    80     0.97624   107.38292   173.43687
   81    78 S   CA   _C7_    58     1.39169   120.66221    -0.23070
   82    81 S   HA   _H10    59     1.08594   121.03607  -179.65170
   83    78 S   OH   _O43    62     1.36605   118.23915  -179.97202
   84    83 S   HO   _H21    63     0.97235   108.53459   179.88636
   85    61 S   CA   _C8_    60     1.40350   118.64748  -150.44323
   86    85 S   HA   _H11    61     1.08815   120.47347     1.76868
  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
  16   2   1   1  14  13   9   4   8   3  14   6   5   3   6   3
  12   7   3   2   8   3  13   7   4   1   1   1   9  12   7   3
   1   8   4   9   6   3   1   7   3   4   4   3   2   6   1   1
   5   3   2   1   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    59    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    39    51    59    60    41    38    43  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    39    40    45    51    52    59    60    41    42    47    38    43    44    49    74  
   35    36  
   36  
    0  
   39    40    45    46    51    59    60    41    42    47    48    53    38    43  
   43    44    49    50    55    68    74    57    39    41    51    59    60  
   40    45    46    51    52    59    41    42    47  
   45    46    51    41  
   42    47    48    53    54    61    45    59  
   47    48    53  
   44    49    50    55    56    62    68    69    74    75    64    57    58    59  
   49    50    55    68    74    57  
   46    51    52    59    60  
   51    52    59  
   48    53    54    61    66    85  
   53    54    61  
   50    55    56    62    63    68    74    70    64    65    57    58  
   55    56    62    74    64    57    58  
   52    59    60  
   59    60  
   54    61    66    67    72    81    85    86  
   61    66    85  
   56    62    63    68    69    74    75    70    71    64    65    57    58  
   62    63    68    70    64    65    57  
   58    62    64    74  
    0  
   60  
    0  
   66    67    72    73    78    81    82    85    86  
   63    68    69    74    75    76    77    79    70    71    64    65  
   68    69    74    75    70    71    64  
   65    68    70  
    0  
   67    72    73    78    81    85    86    83  
   72    73    78    85  
   69    74    75    76    77    79    80    70    71  
   74    75    76    77    79    70  
   71    74    75  
    0  
   73    78    81    82    85    83    84  
   78    81    83  
   75    76    77    79  
   76    77    79    80  
   77    79    80  
   79    80  
   81    82    85    86    83    84  
   80  
    0  
   82    85    86    83    84  
   85    86    83  
   84    85  
    0  
   86  
    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  -0.316400   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   0.465900   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  -0.670200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   39   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   41   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   52   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   53   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   54   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   58   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   59   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   65   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   66   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   67   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   68   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   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   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   75   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   79   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   80   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   81   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   82   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   83   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   85   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   86   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   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    59   317.000  1.522
   33    38   335.000  1.422
   37    39   320.000  1.462
   37    41   465.000  1.376
   39    40   570.000  1.229
   39    45   320.000  1.462
   45    46   340.000  1.080
   45    51   465.000  1.376
   51    52   745.000  1.250
   51    59   270.000  1.476
   59    60   570.000  1.229
   41    42   745.000  1.250
   41    47   465.000  1.376
   47    48   340.000  1.080
   47    53   549.000  1.340
   53    54   340.000  1.080
   53    61   320.000  1.460
   61    66   469.000  1.400
   61    85   469.000  1.400
   66    67   367.000  1.080
   66    72   469.000  1.400
   72    73   367.000  1.080
   72    78   469.000  1.400
   78    81   469.000  1.400
   78    83   450.000  1.364
   81    82   367.000  1.080
   81    85   469.000  1.400
   85    86   367.000  1.080
   83    84   553.000  0.945
   38    43   370.000  1.399
   43    44   360.000  1.097
   43    49   255.000  1.525
   43    74   370.000  1.399
   49    50   340.000  1.090
   49    55   268.000  1.529
   49    57   355.000  1.421
   55    56   340.000  1.090
   55    62   268.000  1.529
   55    64   355.000  1.421
   62    63   340.000  1.090
   62    68   268.000  1.529
   62    70   355.000  1.421
   68    69   340.000  1.090
   68    74   335.000  1.422
   68    75   268.000  1.529
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    79   355.000  1.421
   79    80   580.000  0.967
   70    71   580.000  0.967
   64    65   580.000  0.967
   57    58   580.000  0.967
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    59    75.00000  110.18000
   29    33    38    85.00000  114.68000
   33    37    39    65.00000  116.34900
   33    37    41    70.00000  124.00000
   33    59    51    65.00000  118.62400
   33    59    60    80.00000  120.40000
   33    38    43    90.00000  112.10700
   37    39    40    80.00000  123.72100
   37    39    45    65.00000  118.65900
   37    41    42    65.00000  137.10300
   37    41    47    70.00000  123.01800
   39    45    46    40.00000  117.72500
   39    45    51    60.00000  125.92000
   45    39    40    80.00000  123.72100
   45    51    52    65.00000  137.10300
   45    51    59    65.00000  114.61000
   51    45    46    40.00000  120.50800
   51    59    60    80.00000  120.81000
   59    33    37    70.00000  109.06800
   59    51    52    85.00000  116.28000
   41    37    39    60.00000  125.92000
   41    47    48    40.00000  120.50800
   41    47    53    70.00000  117.34000
   47    41    42    65.00000  137.10300
   47    53    54    35.00000  120.00000
   47    53    61    60.00000  123.20500
   53    47    48    35.00000  120.00000
   53    61    66    60.00000  120.93500
   53    61    85    60.00000  120.93500
   61    53    54    40.00000  117.26300
   61    66    67    35.00000  120.00000
   61    66    72    63.00000  120.00000
   61    85    81    63.00000  120.00000
   61    85    86    35.00000  120.00000
   66    72    73    35.00000  120.00000
   66    72    78    63.00000  120.00000
   72    66    67    35.00000  120.00000
   72    78    81    63.00000  120.00000
   72    78    83    70.00000  120.00000
   78    72    73    35.00000  120.00000
   78    81    82    35.00000  120.00000
   78    81    85    63.00000  120.00000
   78    83    84    35.00000  113.00000
   81    85    86    35.00000  120.00000
   85    61    66    63.00000  120.00000
   85    81    82    35.00000  120.00000
   83    78    81    70.00000  120.00000
   38    33    37    85.00000  110.90400
   38    33    59    90.00000  108.74100
   38    43    44    60.00000  105.75400
   38    43    49    90.00000  109.70700
   38    43    74   110.00000  113.16000
   43    49    50    45.00000  109.54000
   43    49    55    70.00000  111.10000
   43    49    57    90.00000  109.42000
   43    74    68    90.00000  112.10700
   49    43    44    45.00000  111.65000
   49    55    56    37.50000  110.70000
   49    55    62    58.35000  112.70000
   49    55    64    90.00000  111.45300
   49    57    58    65.00000  108.53500
   55    49    50    37.50000  110.70000
   55    62    63    37.50000  110.70000
   55    62    68    58.35000  112.70000
   55    62    70    90.00000  111.45300
   55    64    65    65.00000  108.53500
   62    55    56    37.50000  110.70000
   62    68    69    37.50000  110.70000
   62    68    74    95.00000  107.88500
   62    68    75    58.35000  112.70000
   62    70    71    65.00000  108.53500
   68    62    63    37.50000  110.70000
   68    75    76    37.50000  110.70000
   68    75    77    37.50000  110.70000
   68    75    79    90.00000  111.45300
   74    43    44    60.00000  105.75400
   74    43    49    90.00000  109.70700
   74    68    69    55.00000  108.98800
   75    68    69    37.50000  110.70000
   75    68    74    95.00000  107.88500
   75    79    80    65.00000  108.53500
   77    75    76    33.00000  107.80000
   79    75    76    60.00000  109.39000
   79    75    77    60.00000  109.39000
   70    62    63    60.00000  109.39000
   70    62    68    90.00000  111.45300
   64    55    56    60.00000  109.39000
   64    55    62    90.00000  111.45300
   57    49    50    60.00000  109.39000
   57    49    55    90.00000  111.45300
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    59   0.01700  1.0 1.0
   24    29    33    59  -0.23550 -1.0 2.0
   24    29    33    59   0.21350  1.0 3.0
   24    29    33    38   0.13850  1.0 1.0
   24    29    33    38  -1.34450 -1.0 2.0
   24    29    33    38   0.57400  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    39   0.09700  1.0 1.0
   29    33    37    39   0.15600 -1.0 2.0
   29    33    37    39  -0.50800  1.0 3.0
   29    33    37    41   0.42700  1.0 1.0
   29    33    37    41  -0.70350 -1.0 2.0
   29    33    37    41  -0.43150  1.0 3.0
   29    33    59    51   0.65300  1.0 1.0
   29    33    59    51  -0.03850 -1.0 2.0
   29    33    59    51   0.33900  1.0 3.0
   29    33    59    60   0.30150 -1.0 2.0
   29    33    38    43   0.14700  1.0 1.0
   29    33    38    43  -1.16150 -1.0 2.0
   29    33    38    43   0.48700  1.0 3.0
   33    37    39    40  -0.64400  1.0 1.0
   33    37    39    40   0.26850 -1.0 2.0
   33    37    39    45   1.50000 -1.0 2.0
   33    37    41    42   7.00000 -1.0 2.0
   33    37    41    47   7.00000 -1.0 2.0
   33    38    43    44   0.37050  1.0 3.0
   33    38    43    49   0.06250  1.0 1.0
   33    38    43    49  -0.01100 -1.0 2.0
   33    38    43    49   0.28050  1.0 3.0
   33    38    43    74  -0.12700  1.0 1.0
   33    38    43    74  -1.16200 -1.0 2.0
   33    38    43    74   0.58800  1.0 3.0
   37    33    59    51   0.65300  1.0 1.0
   37    33    59    51  -0.03850 -1.0 2.0
   37    33    59    51   0.33900  1.0 3.0
   37    33    59    60   0.30150 -1.0 2.0
   37    33    38    43  -0.77900  1.0 1.0
   37    33    38    43  -0.36900 -1.0 2.0
   37    33    38    43   0.40400  1.0 3.0
   37    39    45    46   0.93700 -1.0 2.0
   37    39   -45    51  -1.18350  1.0 1.0
   37    39   -45    51   1.45950 -1.0 2.0
   37    41    47    48   7.00000 -1.0 2.0
   37    41    47    53   7.00000 -1.0 2.0
   39    37    41    42   7.00000 -1.0 2.0
   39    37    41    47   7.00000 -1.0 2.0
   39    45    51    52   7.00000 -1.0 2.0
   39    45    51    59   7.00000 -1.0 2.0
   40    39    45    46   0.00000  1.0 1.0
   40    39    45    51   1.00000 -1.0 2.0
   45    51   -59    33  -0.33500  1.0 1.0
   45    51   -59    33   1.06600 -1.0 2.0
   45    51   -59    33  -0.14000  1.0 3.0
   45    51    59    60   1.00000 -1.0 2.0
   46    45    51    52   7.00000 -1.0 2.0
   46    45    51    59   7.00000 -1.0 2.0
   52    51    59    33   0.32450 -1.0 2.0
   52    51    59    33   0.17400  1.0 3.0
   52    51    59    60  -0.11900  1.0 1.0
   52    51    59    60   0.76850 -1.0 2.0
   52    51    59    60   0.14100  1.0 3.0
   59    33   -37    39   0.09700  1.0 1.0
   59    33   -37    39   0.15600 -1.0 2.0
   59    33   -37    39  -0.50800  1.0 3.0
   59    33    37    41  -0.51250  1.0 1.0
   59    33    37    41  -0.88800 -1.0 2.0
   59    33    37    41   0.08850  1.0 3.0
   59    33    38    43  -1.11000  1.0 1.0
   59    33    38    43   0.50250 -1.0 2.0
   59    33    38    43   0.47450  1.0 3.0
   41    37    39    40   1.00000 -1.0 2.0
   41    37    39    45  -1.18350  1.0 1.0
   41    37    39    45   1.45950 -1.0 2.0
   41    47    53    54   7.00000 -1.0 2.0
   41    47    53    61   7.00000 -1.0 2.0
   42    41    47    48   7.00000 -1.0 2.0
   42    41    47    53   7.00000 -1.0 2.0
   47    53    61    66   0.15800  1.0 1.0
   47    53    61    66   1.85350 -1.0 2.0
   47    53    61    66  -0.48700  1.0 3.0
   47    53    61    85   0.15800  1.0 1.0
   47    53    61    85   1.85350 -1.0 2.0
   47    53    61    85  -0.48700  1.0 3.0
   48    47    53    54   7.00000 -1.0 2.0
   48    47    53    61   7.00000 -1.0 2.0
   53    61    66    67   3.62500 -1.0 2.0
   53    61    66    72   3.62500 -1.0 2.0
   53    61    85    81   3.62500 -1.0 2.0
   53    61    85    86   3.62500 -1.0 2.0
   54    53    61    66   0.56550  1.0 3.0
   54    53    61    85   0.56550  1.0 3.0
   61    66    72    73   3.62500 -1.0 2.0
   61    66    72    78   3.62500 -1.0 2.0
   66    61    85    81   3.62500 -1.0 2.0
   66    61    85    86   3.62500 -1.0 2.0
   66    72   -78    81   3.62500 -1.0 2.0
   66    72    78    83   3.62500 -1.0 2.0
   67    66    72    73   3.62500 -1.0 2.0
   67    66    72    78   3.62500 -1.0 2.0
   72    78    81    82   3.62500 -1.0 2.0
   72    78    81    85   3.62500 -1.0 2.0
   72    78    83    84   0.84100 -1.0 2.0
   73    72    78    81   3.62500 -1.0 2.0
   73    72    78    83   3.62500 -1.0 2.0
   78    81   -85    61   3.62500 -1.0 2.0
   78    81    85    86   3.62500 -1.0 2.0
   81    78    83    84   0.84100 -1.0 2.0
   82    81    85    61   3.62500 -1.0 2.0
   82    81    85    86   3.62500 -1.0 2.0
   85    61    66    67   3.62500 -1.0 2.0
   85    61   -66    72   3.62500 -1.0 2.0
   83    78    81    82   3.62500 -1.0 2.0
   83    78    81    85   3.62500 -1.0 2.0
   38    33    37    39   0.09700  1.0 1.0
   38    33    37    39   0.15600 -1.0 2.0
   38    33    37    39  -0.50800  1.0 3.0
   38    33    37    41   0.39000  1.0 1.0
   38    33    37    41  -0.05800 -1.0 2.0
   38    33    37    41  -0.55150  1.0 3.0
   38    33    59    51   0.65300  1.0 1.0
   38    33    59    51  -0.03850 -1.0 2.0
   38    33    59    51   0.33900  1.0 3.0
   38    33    59    60   0.30150 -1.0 2.0
   38    43    49    50   0.23400  1.0 3.0
   38    43    49    55   0.62750  1.0 1.0
   38    43    49    55  -0.30950 -1.0 2.0
   38    43    49    55   0.27300  1.0 3.0
   38    43    49    57   1.51850  1.0 1.0
   38    43    74    68  -0.70400  1.0 1.0
   38    43    74    68  -0.90350 -1.0 2.0
   43    49    55    56   0.15000  1.0 3.0
   43    49    55    62   0.56750  1.0 1.0
   43    49    55    62  -0.07550 -1.0 2.0
   43    49    55    62   0.20000  1.0 3.0
   43    49    55    64  -0.47750  1.0 1.0
   43    49    57    58   0.29150  1.0 1.0
   43    49    57    58  -0.28350 -1.0 2.0
   43    49    57    58   0.43600  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    55   0.15000  1.0 3.0
   44    43    49    57   0.23400  1.0 3.0
   44    43    74    68   0.37050  1.0 3.0
   49    43    74    68   0.06250  1.0 1.0
   49    43    74    68  -0.01100 -1.0 2.0
   49    43    74    68   0.28050  1.0 3.0
   49    55    62    63   0.15000  1.0 3.0
   49    55   -62    68   0.56750  1.0 1.0
   49    55   -62    68  -0.07550 -1.0 2.0
   49    55   -62    68   0.20000  1.0 3.0
   49    55    62    70  -0.47750  1.0 1.0
   49    55    64    65   0.29150  1.0 1.0
   49    55    64    65  -0.28350 -1.0 2.0
   49    55    64    65   0.43600  1.0 3.0
   50    49    55    56   0.15000  1.0 3.0
   50    49    55    62   0.15000  1.0 3.0
   50    49    55    64   0.23400  1.0 3.0
   50    49    57    58   0.19450  1.0 3.0
   55    49    57    58   0.29150  1.0 1.0
   55    49    57    58  -0.28350 -1.0 2.0
   55    49    57    58   0.43600  1.0 3.0
   55    62    68    69   0.15000  1.0 3.0
   55    62    68    74   0.62750  1.0 1.0
   55    62    68    74  -0.30950 -1.0 2.0
   55    62    68    74   0.27300  1.0 3.0
   55    62    68    75   0.56750  1.0 1.0
   55    62    68    75  -0.07550 -1.0 2.0
   55    62    68    75   0.20000  1.0 3.0
   55    62    70    71   0.29150  1.0 1.0
   55    62    70    71  -0.28350 -1.0 2.0
   55    62    70    71   0.43600  1.0 3.0
   56    55    62    63   0.15000  1.0 3.0
   56    55    62    68   0.15000  1.0 3.0
   56    55    62    70   0.23400  1.0 3.0
   56    55    64    65   0.19450  1.0 3.0
   62    55    64    65   0.29150  1.0 1.0
   62    55    64    65  -0.28350 -1.0 2.0
   62    55    64    65   0.43600  1.0 3.0
   62    68   -74    43   0.06250  1.0 1.0
   62    68   -74    43  -0.01100 -1.0 2.0
   62    68   -74    43   0.28050  1.0 3.0
   62    68    75    76   0.15000  1.0 3.0
   62    68    75    77   0.15000  1.0 3.0
   62    68    75    79  -0.47750  1.0 1.0
   63    62    68    69   0.15000  1.0 3.0
   63    62    68    74   0.23400  1.0 3.0
   63    62    68    75   0.15000  1.0 3.0
   63    62    70    71   0.19450  1.0 3.0
   68    62    70    71   0.29150  1.0 1.0
   68    62    70    71  -0.28350 -1.0 2.0
   68    62    70    71   0.43600  1.0 3.0
   68    75    79    80   0.29150  1.0 1.0
   68    75    79    80  -0.28350 -1.0 2.0
   68    75    79    80   0.43600  1.0 3.0
   69    68    74    43   0.37050  1.0 3.0
   69    68    75    76   0.15000  1.0 3.0
   69    68    75    77   0.15000  1.0 3.0
   69    68    75    79   0.23400  1.0 3.0
   74    43    49    50   0.23400  1.0 3.0
   74    43   -49    55   0.62750  1.0 1.0
   74    43   -49    55  -0.30950 -1.0 2.0
   74    43   -49    55   0.27300  1.0 3.0
   74    43    49    57   1.51850  1.0 1.0
   74    68    75    76   0.23400  1.0 3.0
   74    68    75    77   0.23400  1.0 3.0
   74    68    75    79   1.51850  1.0 1.0
   75    68    74    43   0.06250  1.0 1.0
   75    68    74    43  -0.01100 -1.0 2.0
   75    68    74    43   0.28050  1.0 3.0
   76    75    79    80   0.19450  1.0 3.0
   77    75    79    80   0.19450  1.0 3.0
   70    62    68    69   0.23400  1.0 3.0
   70    62    68    74   1.51850  1.0 1.0
   70    62    68    75  -0.47750  1.0 1.0
   64    55    62    63   0.23400  1.0 3.0
   64    55    62    68  -0.47750  1.0 1.0
   64    55    62    70   3.77950  1.0 1.0
   57    49    55    56   0.23400  1.0 3.0
   57    49    55    62  -0.47750  1.0 1.0
   57    49    55    64   3.77950  1.0 1.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    39    37    41   1.10000 -1.0 2.0
   37    45    39    40  10.50000 -1.0 2.0
   39    46    45    51   1.10000 -1.0 2.0
   59    52    51    45   1.10000 -1.0 2.0
   33    51    59    60  10.50000 -1.0 2.0
   47    42    41    37   1.10000 -1.0 2.0
   41    48    47    53  15.00000 -1.0 2.0
   61    54    53    47  15.00000 -1.0 2.0
   66    85    61    53   4.00000 -1.0 2.0
   72    67    66    61   1.10000 -1.0 2.0
   78    73    72    66   1.10000 -1.0 2.0
   81    83    78    72   4.00000 -1.0 2.0
   85    82    81    78   1.10000 -1.0 2.0
   81    86    85    61   1.10000 -1.0 2.0
END
