* LIGAND DATABASE FILE (OPLS2005)
*
001      84    87    163    262     488
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02076   102.50558    13.34433
    3     1 S   H    _H1_     3     1.02084    40.58587   117.60701
    4     1 S   H    _H2_     4     1.02093    73.29228   -92.68836
    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     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   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     1.08610   110.54789    58.81774
   26    24 S   HC   HB22    34     1.08612   109.94660   179.13182
   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   CT   _C19    36     1.83285    97.75298  -178.14607
   34    33 S   HC   _H3_    37     1.10036   105.17639    35.15746
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CA   _C8_    38     1.51768   111.32592   -80.02719
   39    33 S   CM   _C10    64     1.50527   109.05814   146.34164
   40    39 S   HC   _H29    65     1.09900   112.11443   -73.84329
   41    38 S   CA   _C6_    39     1.41175   117.12925    93.74429
   42    41 S   HA   _H27    40     1.08863   120.24662     3.31735
   43    41 S   CA   _C4_    41     1.39193   121.46031  -175.91822
   44    43 S   HA   _H25    42     1.08532   120.21009  -179.88297
   45    43 S   CA   _C5_    43     1.38532   119.45416     0.76770
   46    45 S   HA   _H26    44     1.08662   120.09337   179.24204
   47    45 S   CA   _C7_    45     1.39556   119.98376    -0.62589
   48    47 S   HA   _H28    46     1.08623   117.08253   179.15814
   49    38 S   CA   _C9_    47     1.41411   123.63557   -82.30280
   50    49 S   CT   _C20    48     1.52024   119.56350    -5.21151
   51    50 S   HC   _H45    49     1.10189   105.67121    54.34701
   52    50 S   CT   _C14    50     1.54261   118.39226   168.17997
   53    52 S   HC   _H34    51     1.09991   110.83846   -49.09059
   54    52 S   HC   _H35    52     1.10172   107.71341  -163.34546
   55    52 S   CT   _C15    53     1.52906   115.71580    76.77533
   56    55 S   HC   _H36    54     1.09812   109.43589   140.84085
   57    55 S   HC   _H37    55     1.09707   109.91446  -103.40509
   58    55 S   CT   _C21    56     1.52778   112.58949    17.76985
   59    58 S   HC   _H46    57     1.08436   108.50785   -81.70813
   60    58 S   CT   _C18    58     1.52751   109.93636    37.34795
   61    60 S   HC   _H42    59     1.10079   109.25056    62.43498
   62    60 S   HC   _H43    60     1.10118   109.68856   177.09599
   63    58 S   CT   _C22    66     1.53235   110.68259   160.67720
   64    63 S   HC   _H47    67     1.10551   105.74865   -59.98204
   65    50 S   NE   _N21    61     1.48702   110.06769   -62.83962
   66    63 S   CT   _C16    68     1.53949   110.52284    54.84359
   67    66 S   HC   _H38    69     1.09215   110.44748    59.90521
   68    66 S   HC   _H39    70     1.09342   109.34428   -57.65609
   69    65 S   CMA  _C11    62     1.42286   120.54162    79.94125
   70    69 S   OM   _O23    63     1.26571   112.13832   148.69078
   71    66 S   CT   _C12    71     1.52643   111.35367  -177.89634
   72    71 S   HC   _H30    72     1.09898   110.01646  -173.12180
   73    71 S   HC   _H31    73     1.09950   109.72523    70.11118
   74    71 S   CT   _C13    74     1.52454   111.09548   -51.48787
   75    74 S   HC   _H32    75     1.09531   109.30052   172.17246
   76    74 S   HC   _H33    76     1.09335   109.81056   -70.50957
   77    74 S   CT   _C17    77     1.52946   111.26614    51.24751
   78    77 S   HC   _H40    78     1.10761   107.56029    67.18384
   79    77 S   HC   _H41    79     1.10801   109.61932  -178.83249
   80    63 S   NT   _N22    80     1.47779   113.13308  -177.13515
   81    80 S   CT   _C23    81     1.46203   114.55536   -54.60336
   82    81 S   HC   _H48    82     1.09342   110.13387    53.37460
   83    81 S   HC   _H49    83     1.09428   110.21753   -66.62463
   84    81 S   HC   _H50    84     1.09355   110.22804   173.44100
  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   6   2   1   1  15   8   3   8   4   6   3   5   3   6   2
   9  14   7  11   6   5  12   5   4  15   8   9   4   3  17   7
   2  11   6   5   1   1   9   5   4   7   5   4   7   3   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    49    69    39    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    43    47    49    50    65    69    70    39    40  
   38    41    49    69    39    40  
   36    37  
   37  
    0  
   41    42    43    44    45    47    48    49    50    51    52    65    69    39    40  
   40    41    49    50    60    65    69    70  
   65    69    70  
   42    43    44    45    46    47    49    50  
   43    44    45    49  
   44    45    46    47    48    49  
   45    46    47  
   46    47    48    49    50  
   47    48    49  
   48    49    50    51    52    65  
   49    50  
   50    51    52    53    54    55    60    65    69  
   51    52    53    54    55    56    57    58    60    61    62    65    69    70  
   52    53    54    55    60    65    69  
   53    54    55    56    57    58    59    60    65    69    63  
   54    55    56    57    58    65  
   55    56    57    58    65  
   56    57    58    59    60    61    62    65    63    64    66    80  
   57    58    59    60    63  
   58    59    60    63  
   59    60    61    62    65    69    63    64    66    67    68    71    77    80    81  
   60    61    62    65    63    64    66    80  
   61    62    65    69    70    63    64    66    80  
   62    65    69    63  
   65    69    63  
   64    66    67    68    71    72    73    74    77    78    79    80    81    82    83    84    65  
   66    67    68    71    77    80    81  
   69    70  
   67    68    71    72    73    74    75    76    77    80    81  
   68    71    72    73    74    80  
   71    72    73    74    80  
   70  
    0  
   72    73    74    75    76    77    78    79    80  
   73    74    75    76    77  
   74    75    76    77  
   75    76    77    78    79    80    81  
   76    77    78    79    80  
   77    78    79    80  
   78    79    80    81    82    83    84  
   79    80    81  
   80    81  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.222500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   40   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   42   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   43   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   44   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   45   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   46   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   47   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   48   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   49   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   50   3.5000   0.0660   0.290300   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.115300   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.2500   0.1700  -0.993100   1.9050   1.6860   0.051222218  -2.220205820
   66   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0760   0.497600   2.0020   1.7750   0.023028004  -0.852763146
   70   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   71   3.5000   0.0660  -0.120000   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  -0.120000   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   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   81   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0150   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    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   340.000  1.090
   33    38   317.000  1.510
   33    39   317.000  1.510
   38    41   469.000  1.400
   38    49   469.000  1.400
   41    42   367.000  1.080
   41    43   469.000  1.400
   43    44   367.000  1.080
   43    45   469.000  1.400
   45    46   367.000  1.080
   45    47   469.000  1.400
   47    48   367.000  1.080
   47    49   469.000  1.400
   49    50   317.000  1.510
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    65   382.000  1.448
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   268.000  1.529
   58    59   340.000  1.090
   58    60   268.000  1.529
   58    63   268.000  1.529
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    65   382.000  1.448
   65    69   415.000  1.382
   69    70   745.000  1.250
   69    39   465.000  1.376
   39    40   340.000  1.080
   63    64   340.000  1.090
   63    66   268.000  1.529
   63    80   382.000  1.448
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    71   268.000  1.529
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   382.000  1.448
   80    81   382.000  1.448
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    35.00000  109.50000
   29    33    38    80.00000  109.48900
   29    33    39    75.00000  112.20000
   33    38    41    70.00000  120.00000
   33    38    49    70.00000  120.00000
   33    39    69    70.00000  124.00000
   33    39    40    35.00000  117.00000
   38    33    34    35.00000  109.50000
   38    41    42    35.00000  120.00000
   38    41    43    63.00000  120.00000
   38    49    47    63.00000  120.00000
   38    49    50    70.00000  120.00000
   41    43    44    35.00000  120.00000
   41    43    45    63.00000  120.00000
   43    41    42    35.00000  120.00000
   43    45    46    35.00000  120.00000
   43    45    47    63.00000  120.00000
   45    43    44    35.00000  120.00000
   45    47    48    35.00000  120.00000
   45    47    49    63.00000  120.00000
   47    45    46    35.00000  120.00000
   47    49    50    70.00000  120.00000
   49    38    41    63.00000  120.00000
   49    47    48    35.00000  120.00000
   49    50    51    35.00000  109.50000
   49    50    52    70.00000  112.17500
   49    50    65    75.00000  113.31400
   50    52    53    37.50000  110.70000
   50    52    54    37.50000  110.70000
   50    52    55    58.35000  112.70000
   50    65    60    50.00000  115.00000
   50    65    69    50.00000  121.00000
   52    50    51    37.50000  110.70000
   52    55    56    37.50000  110.70000
   52    55    57    37.50000  110.70000
   52    55    58    58.35000  112.70000
   54    52    53    33.00000  107.80000
   55    52    53    37.50000  110.70000
   55    52    54    37.50000  110.70000
   55    58    59    37.50000  110.70000
   55    58    60    58.35000  112.70000
   55    58    63    58.35000  112.70000
   57    55    56    33.00000  107.80000
   58    55    56    37.50000  110.70000
   58    55    57    37.50000  110.70000
   58    60    61    37.50000  110.70000
   58    60    62    37.50000  110.70000
   58    60    65    80.00000  111.61500
   58    63    64    37.50000  110.70000
   58    63    66    58.35000  112.70000
   58    63    80    56.20000  109.47000
   60    58    59    37.50000  110.70000
   60    65    69    50.00000  121.00000
   62    60    61    33.00000  107.80000
   65    50    51    35.00000  109.50000
   65    50    52    80.00000  111.61500
   65    60    61    35.00000  109.50000
   65    60    62    35.00000  109.50000
   65    69    70   105.00000  113.92000
   65    69    39    75.00000  114.40000
   69    39    40    40.00000  120.50800
   39    33    34    35.00000  109.50000
   39    33    38    70.00000  112.99600
   39    69    70    65.00000  137.10300
   63    58    59    37.50000  110.70000
   63    58    60    58.35000  112.70000
   63    66    67    37.50000  110.70000
   63    66    68    37.50000  110.70000
   63    66    71    58.35000  112.70000
   63    80    77    51.80000  107.20000
   63    80    81    51.80000  107.20000
   66    63    64    37.50000  110.70000
   66    71    72    37.50000  110.70000
   66    71    73    37.50000  110.70000
   66    71    74    58.35000  112.70000
   68    66    67    33.00000  107.80000
   71    66    67    37.50000  110.70000
   71    66    68    37.50000  110.70000
   71    74    75    37.50000  110.70000
   71    74    76    37.50000  110.70000
   71    74    77    58.35000  112.70000
   73    71    72    33.00000  107.80000
   74    71    72    37.50000  110.70000
   74    71    73    37.50000  110.70000
   74    77    78    37.50000  110.70000
   74    77    79    37.50000  110.70000
   74    77    80    56.20000  109.47000
   76    74    75    33.00000  107.80000
   77    74    75    37.50000  110.70000
   77    74    76    37.50000  110.70000
   77    80    81    51.80000  107.20000
   79    77    78    33.00000  107.80000
   80    63    64    35.00000  109.50000
   80    63    66    56.20000  109.47000
   80    77    78    35.00000  109.50000
   80    77    79    35.00000  109.50000
   80    81    82    35.00000  109.50000
   80    81    83    35.00000  109.50000
   80    81    84    35.00000  109.50000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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   0.32350  1.0 3.0
   24    29    33    38  -0.23050  1.0 1.0
   24    29    33    38   0.06200 -1.0 2.0
   24    29    33    38   0.47200  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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    41  -0.16000  1.0 1.0
   29    33    38    41  -0.03200 -1.0 2.0
   29    33    38    41   0.04500  1.0 3.0
   29    33    38    49  -0.16000  1.0 1.0
   29    33    38    49  -0.03200 -1.0 2.0
   29    33    38    49   0.04500  1.0 3.0
   29    33    39    69   0.42700  1.0 1.0
   29    33    39    69  -0.70350 -1.0 2.0
   29    33    39    69  -0.43150  1.0 3.0
   29    33    39    40   0.00000  1.0 1.0
   33    38    41    42   3.62500 -1.0 2.0
   33    38    41    43   3.62500 -1.0 2.0
   33    38    49    47   3.62500 -1.0 2.0
   33    38    49    50   3.62500 -1.0 2.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    49   0.00000  1.0 1.0
   34    33    39    69   0.00000  1.0 1.0
   34    33    39    40   0.33100  1.0 3.0
   38    33    39    69   1.44450  1.0 1.0
   38    33    39    69   0.06600 -1.0 2.0
   38    33    39    69   0.29250  1.0 3.0
   38    33    39    40   0.00000  1.0 1.0
   38    41    43    44   3.62500 -1.0 2.0
   38    41    43    45   3.62500 -1.0 2.0
   38    49    50    51   0.00000  1.0 1.0
   38    49    50    52   0.04150 -1.0 2.0
   38    49    50    65  -0.06000  1.0 1.0
   38    49    50    65   0.30500 -1.0 2.0
   38    49    50    65   0.09200  1.0 3.0
   41    38    49    47   3.62500 -1.0 2.0
   41    38    49    50   3.62500 -1.0 2.0
   41    43    45    46   3.62500 -1.0 2.0
   41    43   -45    47   3.62500 -1.0 2.0
   42    41    43    44   3.62500 -1.0 2.0
   42    41    43    45   3.62500 -1.0 2.0
   43    45    47    48   3.62500 -1.0 2.0
   43    45    47    49   3.62500 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   44    43    45    47   3.62500 -1.0 2.0
   45    47   -49    38   3.62500 -1.0 2.0
   45    47    49    50   3.62500 -1.0 2.0
   46    45    47    48   3.62500 -1.0 2.0
   46    45    47    49   3.62500 -1.0 2.0
   47    49    50    51   0.00000  1.0 1.0
   47    49    50    52   0.04150 -1.0 2.0
   47    49    50    65  -0.06000  1.0 1.0
   47    49    50    65   0.30500 -1.0 2.0
   47    49    50    65   0.09200  1.0 3.0
   48    47    49    38   3.62500 -1.0 2.0
   48    47    49    50   3.62500 -1.0 2.0
   49    38    41    42   3.62500 -1.0 2.0
   49    38   -41    43   3.62500 -1.0 2.0
   49    50    52    53   0.43200  1.0 3.0
   49    50    52    54   0.43200  1.0 3.0
   49    50    52    55  -0.03700  1.0 1.0
   49    50    52    55   0.37200 -1.0 2.0
   49    50    52    55  -0.47300  1.0 3.0
   49    50    65    60   0.00000  1.0 1.0
   49    50    65    69  -0.12500  1.0 1.0
   49    50    65    69  -0.12500 -1.0 2.0
   49    50    65    69   0.25000  1.0 3.0
   50    52    55    56   0.15000  1.0 3.0
   50    52    55    57   0.15000  1.0 3.0
   50    52    55    58   0.56750  1.0 1.0
   50    52    55    58  -0.07550 -1.0 2.0
   50    52    55    58   0.20000  1.0 3.0
   50    65    69    70   1.00000 -1.0 2.0
   50    65    69    39  -0.54700  1.0 1.0
   50    65    69    39   1.23000 -1.0 2.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    54   0.15000  1.0 3.0
   51    50    52    55   0.15000  1.0 3.0
   51    50    65    60   0.00000  1.0 1.0
   51    50    65    69   0.00000  1.0 1.0
   52    50    65    60   0.00000  1.0 1.0
   52    50    65    69   0.25450  1.0 1.0
   52    50    65    69  -0.61700 -1.0 2.0
   52    50    65    69  -0.23550  1.0 3.0
   52    55    58    59   0.15000  1.0 3.0
   52    55   -58    60   0.56750  1.0 1.0
   52    55   -58    60  -0.07550 -1.0 2.0
   52    55   -58    60   0.20000  1.0 3.0
   52    55    58    63   0.56750  1.0 1.0
   52    55    58    63  -0.07550 -1.0 2.0
   52    55    58    63   0.20000  1.0 3.0
   53    52    55    56   0.15000  1.0 3.0
   53    52    55    57   0.15000  1.0 3.0
   53    52    55    58   0.15000  1.0 3.0
   54    52    55    56   0.15000  1.0 3.0
   54    52    55    57   0.15000  1.0 3.0
   54    52    55    58   0.15000  1.0 3.0
   55    58    60    61   0.15000  1.0 3.0
   55    58    60    62   0.15000  1.0 3.0
   55    58    60    65   1.26750  1.0 1.0
   55    58    60    65  -0.00950 -1.0 2.0
   55    58    60    65   0.30600  1.0 3.0
   55    58    63    64   0.15000  1.0 3.0
   55    58    63    66   0.56750  1.0 1.0
   55    58    63    66  -0.07550 -1.0 2.0
   55    58    63    66   0.20000  1.0 3.0
   55    58    63    80   1.53400  1.0 1.0
   55    58    63    80  -0.09950 -1.0 2.0
   55    58    63    80   0.05700  1.0 3.0
   56    55    58    59   0.15000  1.0 3.0
   56    55    58    60   0.15000  1.0 3.0
   56    55    58    63   0.15000  1.0 3.0
   57    55    58    59   0.15000  1.0 3.0
   57    55    58    60   0.15000  1.0 3.0
   57    55    58    63   0.15000  1.0 3.0
   58    60   -65    50   0.00000  1.0 1.0
   58    60    65    69   0.25450  1.0 1.0
   58    60    65    69  -0.61700 -1.0 2.0
   58    60    65    69  -0.23550  1.0 3.0
   58    63    66    67   0.15000  1.0 3.0
   58    63    66    68   0.15000  1.0 3.0
   58    63    66    71   0.56750  1.0 1.0
   58    63    66    71  -0.07550 -1.0 2.0
   58    63    66    71   0.20000  1.0 3.0
   58    63    80    77   0.23450  1.0 1.0
   58    63    80    77   0.02050 -1.0 2.0
   58    63    80    77   0.25250  1.0 3.0
   58    63    80    81   0.23450  1.0 1.0
   58    63    80    81   0.02050 -1.0 2.0
   58    63    80    81   0.25250  1.0 3.0
   59    58    60    61   0.15000  1.0 3.0
   59    58    60    62   0.15000  1.0 3.0
   59    58    60    65   0.22950  1.0 3.0
   59    58    63    64   0.15000  1.0 3.0
   59    58    63    66   0.15000  1.0 3.0
   59    58    63    80   0.15000  1.0 3.0
   60    58    63    64   0.15000  1.0 3.0
   60    58    63    66   0.56750  1.0 1.0
   60    58    63    66  -0.07550 -1.0 2.0
   60    58    63    66   0.20000  1.0 3.0
   60    58    63    80   1.53400  1.0 1.0
   60    58    63    80  -0.09950 -1.0 2.0
   60    58    63    80   0.05700  1.0 3.0
   60    65    69    70   1.00000 -1.0 2.0
   60    65    69    39  -0.54700  1.0 1.0
   60    65    69    39   1.23000 -1.0 2.0
   61    60    65    50   0.00000  1.0 1.0
   61    60    65    69   0.00000  1.0 1.0
   62    60    65    50   0.00000  1.0 1.0
   62    60    65    69   0.00000  1.0 1.0
   65    50    52    53   0.22950  1.0 3.0
   65    50    52    54   0.22950  1.0 3.0
   65    50   -52    55   1.26750  1.0 1.0
   65    50   -52    55  -0.00950 -1.0 2.0
   65    50   -52    55   0.30600  1.0 3.0
   65    69    39    33   7.00000 -1.0 2.0
   65    69    39    40   7.00000 -1.0 2.0
   70    69    39    33   7.00000 -1.0 2.0
   70    69    39    40   7.00000 -1.0 2.0
   39    33    38    41   0.18050 -1.0 2.0
   39    33    38    49   0.18050 -1.0 2.0
   63    58    60    61   0.15000  1.0 3.0
   63    58    60    62   0.15000  1.0 3.0
   63    58    60    65   1.26750  1.0 1.0
   63    58    60    65  -0.00950 -1.0 2.0
   63    58    60    65   0.30600  1.0 3.0
   63    66    71    72   0.15000  1.0 3.0
   63    66    71    73   0.15000  1.0 3.0
   63    66    71    74   0.56750  1.0 1.0
   63    66    71    74  -0.07550 -1.0 2.0
   63    66    71    74   0.20000  1.0 3.0
   63    80    81    82   0.28000  1.0 3.0
   63    80    81    83   0.28000  1.0 3.0
   63    80    81    84   0.28000  1.0 3.0
   64    63    66    67   0.15000  1.0 3.0
   64    63    66    68   0.15000  1.0 3.0
   64    63    66    71   0.15000  1.0 3.0
   64    63    80    77   0.28000  1.0 3.0
   64    63    80    81   0.28000  1.0 3.0
   66    63    80    77   0.23450  1.0 1.0
   66    63    80    77   0.02050 -1.0 2.0
   66    63    80    77   0.25250  1.0 3.0
   66    63    80    81   0.58650  1.0 1.0
   66    63    80    81   0.12600 -1.0 2.0
   66    63    80    81   0.33350  1.0 3.0
   66    71    74    75   0.15000  1.0 3.0
   66    71    74    76   0.15000  1.0 3.0
   66    71   -74    77   0.56750  1.0 1.0
   66    71   -74    77  -0.07550 -1.0 2.0
   66    71   -74    77   0.20000  1.0 3.0
   67    66    71    72   0.15000  1.0 3.0
   67    66    71    73   0.15000  1.0 3.0
   67    66    71    74   0.15000  1.0 3.0
   68    66    71    72   0.15000  1.0 3.0
   68    66    71    73   0.15000  1.0 3.0
   68    66    71    74   0.15000  1.0 3.0
   71    74    77    78   0.15000  1.0 3.0
   71    74    77    79   0.15000  1.0 3.0
   71    74    77    80   1.53400  1.0 1.0
   71    74    77    80  -0.09950 -1.0 2.0
   71    74    77    80   0.05700  1.0 3.0
   72    71    74    75   0.15000  1.0 3.0
   72    71    74    76   0.15000  1.0 3.0
   72    71    74    77   0.15000  1.0 3.0
   73    71    74    75   0.15000  1.0 3.0
   73    71    74    76   0.15000  1.0 3.0
   73    71    74    77   0.15000  1.0 3.0
   74    77   -80    63   0.23450  1.0 1.0
   74    77   -80    63   0.02050 -1.0 2.0
   74    77   -80    63   0.25250  1.0 3.0
   74    77    80    81   0.58650  1.0 1.0
   74    77    80    81   0.12600 -1.0 2.0
   74    77    80    81   0.33350  1.0 3.0
   75    74    77    78   0.15000  1.0 3.0
   75    74    77    79   0.15000  1.0 3.0
   75    74    77    80   0.15000  1.0 3.0
   76    74    77    78   0.15000  1.0 3.0
   76    74    77    79   0.15000  1.0 3.0
   76    74    77    80   0.15000  1.0 3.0
   77    80    81    82   0.28000  1.0 3.0
   77    80    81    83   0.28000  1.0 3.0
   77    80    81    84   0.28000  1.0 3.0
   78    77    80    63   0.28000  1.0 3.0
   78    77    80    81   0.28000  1.0 3.0
   79    77    80    63   0.28000  1.0 3.0
   79    77    80    81   0.28000  1.0 3.0
   80    63    66    67   0.15000  1.0 3.0
   80    63    66    68   0.15000  1.0 3.0
   80    63   -66    71   1.53400  1.0 1.0
   80    63   -66    71  -0.09950 -1.0 2.0
   80    63   -66    71   0.05700  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   41    49    38    33   4.00000 -1.0 2.0
   43    42    41    38   1.10000 -1.0 2.0
   45    44    43    41   1.10000 -1.0 2.0
   47    46    45    43   1.10000 -1.0 2.0
   49    48    47    45   1.10000 -1.0 2.0
   47    50    49    38   4.00000 -1.0 2.0
   60    69    65    50   1.00000 -1.0 2.0
   65    70    69    39   1.10000 -1.0 2.0
   33    40    39    69   1.10000 -1.0 2.0
END
