* LIGAND DATABASE FILE (OPLS2005)
*
001      89    92    161    243     448
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02040   103.79062     8.69658
    3     1 S   H    _H1_     3     1.02076    42.95267   111.50110
    4     1 S   H    _H2_     4     1.02100    70.31855   -96.48989
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04724   118.98282     8.58904
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08448   106.40438   -11.12153
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08733   110.25787    59.12705
   26    24 S   HC   HB22    34     1.08755   109.66015   178.75008
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   C4T  _C16    36     1.80594    98.15691  -178.21469
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   S    _S35    37     1.82511   116.63049  -151.16466
   38    33 S   S    _S36    40     1.82542   116.68316   -48.85929
   39    33 S   CT   _C20    79     1.50444   111.09863    79.98291
   40    39 S   HC   _H50    80     1.10846   109.72822   -71.78755
   41    37 S   C4T  _C13    38     1.82515    80.22495    83.84107
   42    41 S   HC   _H40    39     1.09337   115.69123   -82.38708
   43    39 S   C    _C10    81     1.53706   112.08906    45.91604
   44    43 S   O    _O28    82     1.22914   122.05474    60.24325
   45    39 S   C    _C11    86     1.53099   112.72756   170.86668
   46    45 S   O    _O29    87     1.22427   125.18152   -90.19538
   47    41 S   C    _C9_    41     1.52989   111.18820   147.39346
   48    47 S   O    _O27    42     1.22535   119.53433   -48.24339
   49    43 S   N    _N23    83     1.37698   114.32797  -120.04130
   50    49 S   H    _H51    84     1.01457   120.83171     0.21398
   51    49 S   H    _H52    85     1.01450   122.66625   179.87180
   52    45 S   OH   _O33    88     1.35860   111.95477    88.75190
   53    52 S   HO   _H55    89     0.98103   115.25121  -178.93688
   54    47 S   N    _N24    43     1.38136   114.01689   131.86671
   55    54 S   H    _H53    44     1.01641   118.40748    -0.15702
   56    54 S   C4T  _C15    45     1.44455   123.16929   179.92867
   57    56 S   C4   _C7_    46     1.55557   112.15655   -60.02626
   58    57 S   O    _O25    47     1.20873   136.17046    72.42167
   59    56 S   C4T  _C14    55     1.54429   112.37412  -154.27645
   60    59 S   HC   _H41    56     1.09733   114.99517  -142.70891
   61    56 S   OS   _O34    74     1.44141   113.58060    68.16384
   62    57 S   N4   _N22    48     1.35163    89.60156  -103.42248
   63    61 S   CT   _C18    75     1.41359   110.79334    71.71423
   64    63 S   HC   _H45    76     1.09320   109.54963  -179.97202
   65    63 S   HC   _H46    77     1.09317   109.51243    59.22781
   66    63 S   HC   _H47    78     1.09241   108.97900   -60.42087
   67    62 S   CM   _C5_    49     1.35734   139.06083   170.21445
   68    67 S   CM   _C6_    50     1.35467   121.42801  -165.05206
   69    67 S   C    _C8_    70     1.47031   117.02211    12.18248
   70    69 S   O    _O26    71     1.21454   124.26362  -117.18258
   71    68 S   CT   _C12    51     1.52679   123.37890     4.60573
   72    71 S   HC   _H38    52     1.09630   109.55558   138.25813
   73    71 S   HC   _H39    53     1.09492   109.51576  -103.65189
   74    68 S   CT   _C19    57     1.50991   124.56415  -176.18433
   75    74 S   HC   _H48    58     1.08535   108.75626   150.04267
   76    74 S   HC   _H49    59     1.08568   108.96718    31.03712
   77    69 S   OH   _O30    72     1.34762   109.38752    62.81809
   78    77 S   HO   _H54    73     0.98087   111.75127   180.00000
   79    71 S   S    _S34    54     1.82528   114.46734    19.12774
   80    74 S   S    _S37    60     1.79995   109.37509   -89.60062
   81    80 S   CRA  _C4_    61     1.76941   100.35997   180.00000
   82    81 S   N5B  _N18    62     1.31268   127.58598     0.00000
   83    82 S   N5B  _N19    63     1.37669   105.61756  -180.00000
   84    83 S   N5A  _N20    64     1.32743   111.04984    -0.04846
   85    81 S   NA   _N21    65     1.35829   123.84163  -179.97202
   86    85 S   CT   _C17    66     1.44087   129.91807    -0.09065
   87    86 S   HC   _H42    67     1.09328   107.93722    89.99528
   88    86 S   HC   _H43    68     1.09313   109.47822  -149.69478
   89    86 S   HC   _H44    69     1.09350   109.30581   -30.21659
  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   8   5   4   3
  13   2   1   1  10   9  11   6   6   3   7   4   4   2   7   3
   2   1   1   1   1  10   4  13  10   4  11   5   6   8   3   2
   1   1  13  12   5   2   7   3   2   7   3   2   1   1   1   6
   8   4   3   5   4   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    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    38    39    40    43    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    38    47    39    40    43    44    49    45    46    52  
   35    36  
   36  
    0  
   41    42    38    47    48    54    39    40    43    45  
   47    48    54    39    40    43    45    41    42  
   40    43    44    49    50    51    45    46    52    53    41  
   43    44    49    45    46    52  
   42    47    48    54    55    56  
   47    48    54  
   44    49    50    51    45    46    52  
   49    50    51    45  
   46    52    53    49  
   52    53  
   48    54    55    56    57    59    61  
   54    55    56  
   50    51  
   51  
    0  
   53  
    0  
   55    56    57    58    62    79    59    60    61    63  
   56    57    59    61  
   57    58    62    67    71    79    59    60    61    63    64    65    66  
   58    62    67    68    79    59    60    69    61    63  
   62    67    59    61  
   60    69    61    63    62    67    68    71    72    73    79  
   61    62    67    71    79  
   63    64    65    66    62    79  
   67    68    71    79    74    69    70    77  
   64    65    66  
   65    66  
   66  
    0  
   68    71    72    73    79    74    75    76    80    69    70    77    78  
   71    72    73    79    74    75    76    80    81    69    70    77  
   70    77    78    71    74  
   77    78  
   72    73    79    74    75    76    80  
   73    79    74  
   79    74  
   75    76    80    81    82    85    79  
   76    80    81  
   80    81  
   78  
    0  
    0  
   81    82    83    84    85    86  
   82    83    84    85    86    87    88    89  
   83    84    85    86  
   84    85    86  
   85    86    87    88    89  
   86    87    88    89  
   87    88    89  
   88    89  
   89  
    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  -0.324000   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   0.410700   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   3.6000   0.3550  -0.313000   2.0300   1.8000   0.025682759  -1.666211680
   38   3.6000   0.3550  -0.313000   2.0300   1.8000   0.025682759  -1.666211680
   39   3.5000   0.0660  -0.001200   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.253000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   45   3.7500   0.1050   0.520000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.440000   1.9750   1.7500   0.001000000  -0.126889456
   47   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   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   3.0000   0.1700  -0.530000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.450000   0.9960   0.8600   0.030040813  -0.651083722
   54   3.2500   0.1700  -0.466500   2.1120   1.8750   0.051222218  -2.220205820
   55   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   56   3.5000   0.0660   0.366500   1.9750   1.7500   0.005000000  -0.741685710
   57   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   59   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   61   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.2500   0.1700  -0.296300   1.8100   1.6000   0.054801302  -1.445846770
   63   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5500   0.0760   0.051300   2.0020   1.7750   0.023028004  -0.852763146
   68   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   69   3.7500   0.1050   0.520000   2.1120   1.8750   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.440000   1.9750   1.7500   0.001000000  -0.126889456
   71   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660   0.047500   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   3.0000   0.1700  -0.530000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.450000   0.9960   0.8600   0.030040813  -0.651083722
   79   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   80   3.6000   0.3550  -0.320000   2.0300   1.8000   0.025682759  -1.666211680
   81   3.5500   0.0700   0.552100   2.5000   1.7750   0.001000000  -0.843144165
   82   3.2800   0.1700  -0.392400   1.8000   1.6000   0.001000000  -0.511443539
   83   3.2800   0.1700  -0.040200   1.8650   1.6500   0.001000000  -0.511443539
   84   3.2800   0.1700  -0.248300   1.8650   1.6500   0.001000000  -0.511443539
   85   3.2500   0.1700   0.158800   1.8000   1.6000   0.001000000  -0.511443539
   86   3.5000   0.0660  -0.057500   1.9750   1.7500   0.005000000  -0.741685710
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   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   200.000  1.824
   33    37   200.000  1.824
   33    38   200.000  1.824
   33    39   260.000  1.519
   37    41   200.000  1.824
   41    42   340.000  1.090
   41    38   200.000  1.824
   41    47   317.000  1.522
   47    48   570.000  1.229
   47    54   490.000  1.335
   54    55   434.000  1.010
   54    56   337.000  1.449
   56    57   250.000  1.540
   56    59   268.000  1.529
   56    61   320.000  1.410
   57    58   930.000  1.212
   57    62   440.000  1.369
   62    67   400.000  1.384
   62    59   305.000  1.456
   67    68   549.000  1.340
   67    69   410.000  1.444
   68    71   317.000  1.510
   68    74   317.000  1.510
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    79   222.000  1.810
   79    59   200.000  1.824
   59    60   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    80   222.000  1.810
   80    81   245.000  1.755
   81    82   488.000  1.335
   81    85   477.000  1.343
   82    83   290.000  1.379
   83    84   420.000  1.291
   84    85   400.000  1.349
   85    86   320.000  1.443
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   340.000  1.090
   69    70   570.000  1.229
   69    77   450.000  1.364
   77    78   553.000  0.945
   61    63   320.000  1.410
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   39    40   340.000  1.090
   39    43   317.000  1.522
   39    45   317.000  1.522
   43    44   570.000  1.229
   43    49   490.000  1.335
   49    50   434.000  1.010
   49    51   434.000  1.010
   45    46   570.000  1.229
   45    52   450.000  1.364
   52    53   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    85.00000   99.86700
   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  118.28000
   29    33    38    75.00000  118.28000
   29    33    39    75.00000  111.63000
   33    37    41    60.00000   90.00000
   33    38    41    60.00000   90.00000
   33    39    40    45.00000  111.22300
   33    39    43    63.00000  111.10000
   33    39    45    63.00000  111.10000
   37    41    42    45.00000  109.41400
   37    41    38    65.00000   91.00000
   37    41    47    70.00000  112.33000
   41    47    48    80.00000  120.40000
   41    47    54    70.00000  116.60000
   38    33    37    65.00000   91.00000
   38    41    42    45.00000  109.41400
   47    41    42    35.00000  109.50000
   47    41    38    70.00000  112.33000
   47    54    55    35.00000  119.80000
   47    54    56    50.00000  121.90000
   54    47    48    80.00000  122.90000
   54    56    57    75.00000  110.24000
   54    56    59    80.00000  110.05700
   54    56    61    95.00000  111.00000
   56    54    55    38.00000  118.40000
   56    57    58    60.00000  136.58000
   56    57    62    95.00000   92.72400
   56    59    62   105.00000   87.49700
   56    59    79    65.00000  119.05700
   56    59    60    37.50000  110.70000
   56    61    63    60.00000  109.50000
   57    62    67    50.00000  132.10000
   57    62    59   100.00000   93.00000
   62    57    58    75.00000  131.60000
   62    67    68    75.00000  120.83300
   62    67    69    70.00000  117.92000
   62    59    79    80.00000  108.62000
   62    59    60    50.00000  112.01000
   67    68    71    70.00000  124.00000
   67    68    74    70.00000  124.00000
   67    69    70    80.00000  125.30000
   67    69    77    90.00000  111.55000
   68    71    72    35.00000  109.50000
   68    71    73    35.00000  109.50000
   68    71    79    75.00000  112.20000
   68    74    75    35.00000  109.50000
   68    74    76    35.00000  109.50000
   68    74    80    75.00000  112.20000
   71    79    59    85.00000   99.86700
   73    71    72    33.00000  107.80000
   79    71    72    35.00000  109.50000
   79    71    73    35.00000  109.50000
   79    59    60    45.00000  109.41400
   59    56    57   100.00000   86.36000
   59    62    67    50.00000  132.70000
   74    68    71    65.00000  117.92700
   74    80    81    85.00000   97.05500
   76    74    75    33.00000  107.80000
   80    74    75    35.00000  109.50000
   80    74    76    35.00000  109.50000
   80    81    82    70.00000  126.12900
   80    81    85    70.00000  123.45500
   81    82    83   100.00000  108.10500
   81    85    84    95.00000  110.06400
   81    85    86    60.00000  127.66100
   82    83    84   100.00000  111.97400
   83    84    85   110.00000  106.81600
   84    85    86    75.00000  118.68000
   85    81    82    70.00000  120.00000
   85    86    87    50.00000  108.61900
   85    86    88    50.00000  108.61900
   85    86    89    50.00000  108.61900
   88    86    87    33.00000  107.80000
   89    86    87    33.00000  107.80000
   89    86    88    33.00000  107.80000
   69    67    68    70.00000  118.70000
   69    77    78    35.00000  113.00000
   77    69    70   100.00000  123.32000
   61    56    57    90.00000  108.55600
   61    56    59    50.00000  109.50000
   61    63    64    35.00000  109.50000
   61    63    65    35.00000  109.50000
   61    63    66    35.00000  109.50000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   39    33    37    75.00000  111.63000
   39    33    38    75.00000  111.63000
   39    43    44    80.00000  120.40000
   39    43    49    70.00000  116.60000
   39    45    46    80.00000  120.40000
   39    45    52    70.00000  108.00000
   43    39    40    35.00000  109.50000
   43    49    50    35.00000  119.80000
   43    49    51    35.00000  119.80000
   49    43    44    80.00000  122.90000
   51    49    50    35.00000  120.00000
   45    39    40    35.00000  109.50000
   45    39    43    75.00000  103.47400
   45    52    53    35.00000  113.00000
   52    45    46   100.00000  123.32000
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  -0.25000 -1.0 2.0
   20    24    29    33  -0.01800  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   0.08500  1.0 1.0
   24    29    33    37  -0.53150 -1.0 2.0
   24    29    33    37   0.48050  1.0 3.0
   24    29    33    38   0.08500  1.0 1.0
   24    29    33    38  -0.53150 -1.0 2.0
   24    29    33    38   0.48050  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    41   0.08500  1.0 1.0
   29    33    37    41  -0.53150 -1.0 2.0
   29    33    37    41   0.48050  1.0 3.0
   29    33   -38    41   0.08500  1.0 1.0
   29    33   -38    41  -0.53150 -1.0 2.0
   29    33   -38    41   0.48050  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.56750  1.0 1.0
   29    33    39    43  -0.07550 -1.0 2.0
   29    33    39    43   0.20000  1.0 3.0
   29    33    39    45   0.56750  1.0 1.0
   29    33    39    45  -0.07550 -1.0 2.0
   29    33    39    45   0.20000  1.0 3.0
   33    37    41    42   0.00000  1.0 1.0
   33    37   -41    38   0.00000  1.0 1.0
   33    37    41    47   0.01700  1.0 1.0
   33    37    41    47  -0.23550 -1.0 2.0
   33    37    41    47   0.21350  1.0 3.0
   33    39    43    44   0.30150 -1.0 2.0
   33    39    43    49   1.39750  1.0 1.0
   33    39    43    49  -0.07950 -1.0 2.0
   33    39    43    49  -0.18750  1.0 3.0
   33    39    45    46   0.30150 -1.0 2.0
   33    39    45    52   0.50000  1.0 1.0
   33    39    45    52   0.27300 -1.0 2.0
   33    39    45    52   0.22500  1.0 3.0
   37    33   -38    41   0.00000  1.0 1.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    43   0.56750  1.0 1.0
   37    33    39    43  -0.07550 -1.0 2.0
   37    33    39    43   0.20000  1.0 3.0
   37    33    39    45   0.56750  1.0 1.0
   37    33    39    45  -0.07550 -1.0 2.0
   37    33    39    45   0.20000  1.0 3.0
   37    41   -38    33   0.00000  1.0 1.0
   37    41    47    48   0.30150 -1.0 2.0
   37    41    47    54   0.00000  1.0 1.0
   41    47    54    55   2.45000 -1.0 2.0
   41    47    54    56   1.49850  1.0 1.0
   41    47    54    56   1.53950 -1.0 2.0
   42    41   -38    33   0.00000  1.0 1.0
   42    41    47    48   0.00000  1.0 1.0
   42    41    47    54   0.00000  1.0 1.0
   38    33   -37    41   0.00000  1.0 1.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.56750  1.0 1.0
   38    33    39    43  -0.07550 -1.0 2.0
   38    33    39    43   0.20000  1.0 3.0
   38    33    39    45   0.56750  1.0 1.0
   38    33    39    45  -0.07550 -1.0 2.0
   38    33    39    45   0.20000  1.0 3.0
   38    41    47    48   0.30150 -1.0 2.0
   38    41    47    54   0.00000  1.0 1.0
   47    41   -38    33   0.01700  1.0 1.0
   47    41   -38    33  -0.23550 -1.0 2.0
   47    41   -38    33   0.21350  1.0 3.0
   47    54    56    57  -0.42300  1.0 1.0
   47    54    56    57  -0.07000 -1.0 2.0
   47    54    56    57   0.04150  1.0 3.0
   47    54    56    59  -0.43950  1.0 1.0
   47    54    56    59  -0.08100 -1.0 2.0
   47    54    56    59   0.03350  1.0 3.0
   47    54    56    61  -2.75650  1.0 1.0
   47    54    56    61  -1.18150 -1.0 2.0
   47    54    56    61   0.81900  1.0 3.0
   48    47    54    55   2.45000 -1.0 2.0
   48    47    54    56   3.04450 -1.0 2.0
   54    56    57    58   0.30150 -1.0 2.0
   54    56    57    62   0.00000  1.0 1.0
   54    56   -59    62   2.20050  1.0 1.0
   54    56   -59    62   0.63450 -1.0 2.0
   54    56   -59    62  -0.91300  1.0 3.0
   54    56    59    79   0.00000  1.0 1.0
   54    56    59    60   0.15000  1.0 3.0
   54    56    61    63  -2.37750  1.0 1.0
   54    56    61    63  -0.08150 -1.0 2.0
   54    56    61    63   0.59000  1.0 3.0
   55    54    56    57   0.00000  1.0 1.0
   55    54    56    59   0.00000  1.0 1.0
   55    54    56    61   0.00000  1.0 1.0
   56    57    62    67   3.00000 -1.0 2.0
   56    57   -62    59   3.00000 -1.0 2.0
   56    61    63    64   0.37050  1.0 3.0
   56    61    63    65   0.37050  1.0 3.0
   56    61    63    66   0.37050  1.0 3.0
   57    56   -59    62   3.00000 -1.0 2.0
   57    56    59    79   0.00000  1.0 1.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    61    63  -1.11000  1.0 1.0
   57    56    61    63   0.50250 -1.0 2.0
   57    56    61    63   0.47450  1.0 3.0
   57    62    67    68   0.00000  1.0 1.0
   57    62    67    69   0.00000  1.0 1.0
   57    62   -59    56   0.00000  1.0 1.0
   57    62   -59    79   0.00000  1.0 1.0
   57    62   -59    60   0.00000  1.0 1.0
   58    57    62    67   3.00000 -1.0 2.0
   58    57    62    59   3.00000 -1.0 2.0
   62    67    68    71   7.00000 -1.0 2.0
   62    67    68    74   7.00000 -1.0 2.0
   62    67    69    70  -0.52200  1.0 1.0
   62    67    69    70   0.82950 -1.0 2.0
   62    67    69    77   1.50000 -1.0 2.0
   67    62   -59    56   0.00000  1.0 1.0
   67    62    59    79   0.00000  1.0 1.0
   67    62    59    60   0.00000  1.0 1.0
   67    68    71    72   0.00000  1.0 1.0
   67    68    71    73   0.00000  1.0 1.0
   67    68   -71    79   0.42700  1.0 1.0
   67    68   -71    79  -0.70350 -1.0 2.0
   67    68   -71    79  -0.43150  1.0 3.0
   67    68    74    75   0.00000  1.0 1.0
   67    68    74    76   0.00000  1.0 1.0
   67    68    74    80   0.42700  1.0 1.0
   67    68    74    80  -0.70350 -1.0 2.0
   67    68    74    80  -0.43150  1.0 3.0
   67    69    77    78   1.22000  1.0 1.0
   67    69    77    78   0.17300 -1.0 2.0
   68    67    69    70   1.00000 -1.0 2.0
   68    67    69    77  -0.01000  1.0 1.0
   68    67    69    77   1.29850 -1.0 2.0
   68    67    69    77  -0.09550  1.0 3.0
   68    71    79    59  -0.70200  1.0 1.0
   68    71    79    59  -0.14350 -1.0 2.0
   68    71    79    59   0.55200  1.0 3.0
   68    74    80    81   0.00000  1.0 1.0
   71    68    74    75   0.34800  1.0 3.0
   71    68    74    76   0.34800  1.0 3.0
   71    68    74    80   0.30250  1.0 1.0
   71    68    74    80  -0.14950 -1.0 2.0
   71    68    74    80   0.36900  1.0 3.0
   71    79    59    56   0.25150  1.0 1.0
   71    79    59    56  -1.17200 -1.0 2.0
   71    79    59    56   0.53050  1.0 3.0
   71    79   -59    62   0.01700  1.0 1.0
   71    79   -59    62  -0.23550 -1.0 2.0
   71    79   -59    62   0.21350  1.0 3.0
   71    79    59    60   0.00000  1.0 1.0
   72    71    79    59   0.32350  1.0 3.0
   73    71    79    59   0.32350  1.0 3.0
   59    56   -57    58  -0.11250  1.0 1.0
   59    56   -57    58   0.11400 -1.0 2.0
   59    56   -57    58  -0.28950  1.0 3.0
   59    56   -57    62   3.00000 -1.0 2.0
   59    56    61    63   0.06250  1.0 1.0
   59    56    61    63  -0.01100 -1.0 2.0
   59    56    61    63   0.28050  1.0 3.0
   59    62   -67    68   0.00000  1.0 1.0
   59    62    67    69   0.00000  1.0 1.0
   74    68    71    72   0.34800  1.0 3.0
   74    68    71    73   0.34800  1.0 3.0
   74    68    71    79   0.30250  1.0 1.0
   74    68    71    79  -0.14950 -1.0 2.0
   74    68    71    79   0.36900  1.0 3.0
   74    80    81    82   0.63150 -1.0 2.0
   74    80    81    85   0.63150 -1.0 2.0
   75    74    80    81   0.24000  1.0 3.0
   76    74    80    81   0.24000  1.0 3.0
   80    81    82    83   3.62500 -1.0 2.0
   80    81    85    84   3.62500 -1.0 2.0
   80    81    85    86   3.62500 -1.0 2.0
   81    82   -83    84   3.62500 -1.0 2.0
   81    85    86    87   0.00000  1.0 1.0
   81    85    86    88   0.00000  1.0 1.0
   81    85    86    89   0.00000  1.0 1.0
   82    81   -85    84   3.62500 -1.0 2.0
   82    81    85    86   3.62500 -1.0 2.0
   82    83   -84    85   3.62500 -1.0 2.0
   83    84   -85    81   3.62500 -1.0 2.0
   83    84    85    86   3.62500 -1.0 2.0
   84    85    86    87   0.00000  1.0 1.0
   84    85    86    88   0.00000  1.0 1.0
   84    85    86    89   0.00000  1.0 1.0
   85    81   -82    83   3.62500 -1.0 2.0
   69    67    68    71   7.00000 -1.0 2.0
   69    67    68    74   7.00000 -1.0 2.0
   70    69    77    78   0.92200  1.0 1.0
   70    69    77    78   3.74100 -1.0 2.0
   61    56    57    58   0.30150 -1.0 2.0
   61    56    57    62   0.00000  1.0 1.0
   61    56   -59    62   1.12100  1.0 1.0
   61    56   -59    62  -0.16500 -1.0 2.0
   61    56    59    79   0.00000  1.0 1.0
   61    56    59    60   0.15000  1.0 3.0
   39    33    37    41  -0.25000 -1.0 2.0
   39    33    37    41  -0.01800  1.0 3.0
   39    33   -38    41  -0.25000 -1.0 2.0
   39    33   -38    41  -0.01800  1.0 3.0
   39    43    49    50   2.45000 -1.0 2.0
   39    43    49    51   2.45000 -1.0 2.0
   39    45    52    53   1.50000  1.0 1.0
   39    45    52    53   2.45000 -1.0 2.0
   40    39    43    44   0.00000  1.0 1.0
   40    39    43    49   0.00000  1.0 1.0
   40    39    45    46   0.00000  1.0 1.0
   40    39    45    52   0.00000  1.0 1.0
   43    39    45    46   0.30150 -1.0 2.0
   43    39    45    52   0.40000  1.0 3.0
   44    43    49    50   2.45000 -1.0 2.0
   44    43    49    51   2.45000 -1.0 2.0
   45    39    43    44   0.30150 -1.0 2.0
   45    39    43    49   0.00000  1.0 1.0
   46    45    52    53   0.92200  1.0 1.0
   46    45    52    53   3.74100 -1.0 2.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   41    54    47    48  10.50000 -1.0 2.0
   55    47    54    56   1.00000 -1.0 2.0
   56    62    57    58  10.50000 -1.0 2.0
   59    57    62    67   1.00000 -1.0 2.0
   62    69    67    68   1.10000 -1.0 2.0
   71    74    68    67   1.10000 -1.0 2.0
   82    85    81    80   4.00000 -1.0 2.0
   84    86    85    81   4.00000 -1.0 2.0
   67    77    69    70  10.50000 -1.0 2.0
   39    49    43    44  10.50000 -1.0 2.0
   51    43    49    50   1.00000 -1.0 2.0
   39    52    45    46  10.50000 -1.0 2.0
END
