* LIGAND DATABASE FILE (OPLS2005)
*
001      89    91    167    248     476
    1     0 S   NP   _N1_     1    29.18692    91.00078   -21.05864
    2     1 S   H    _HN1     2     1.02946   105.57167    23.31533
    3     1 S   H    _H1_     3     1.02840    18.14296   120.45686
    4     1 S   H    _H2_     4     1.02779    91.75742   -86.27454
    5     1 S   CT   _CA1     5     1.50141   126.30743   154.17931
    6     5 S   HC   _HA1     6     1.09572   105.21315    48.44975
    7     5 S   CO3  _C1_     7     1.53785   112.41542   -71.72755
    8     7 S   O2Z  _O11     8     1.26357   115.00525   -42.00672
    9     7 S   O2Z  _O12     9     1.26235   114.92970   137.12895
   10     5 S   CT   _CB1    10     1.53078   107.42489   166.37513
   11    10 S   HC   HB11    11     1.09822   109.30487   -50.15011
   12    10 S   HC   HB12    12     1.09834   110.39531    66.36202
   13    10 S   CT   _CG1    13     1.53075   112.76482  -171.28612
   14    13 S   HC   HG11    14     1.09589   110.34278   -63.25690
   15    13 S   HC   HG12    15     1.09631   110.14519    56.05640
   16    13 S   C    _CD1    16     1.51777   112.13420   176.28064
   17    16 S   O    _OE1    17     1.22739   123.12800    -7.36117
   18    16 S   N    _N2_    18     1.38655   111.87099   172.94726
   19    18 S   H    _HN2    19     1.01571   119.21280     2.26581
   20    18 S   CT1  _CA2    20     1.46140   123.08635  -177.39962
   21    20 S   HC   _HA2    21     1.09569   109.11681    -5.91831
   22    20 S   C    _C2_    22     1.53424   109.06691  -121.19107
   23    22 S   O    _O2_    23     1.23043   122.05981  -148.30294
   24    20 S   CT   _CB2    32     1.53535   111.76567   116.10336
   25    24 S   HC   HB21    33     1.09658   109.48615    65.71205
   26    24 S   HC   HB22    34     1.09571   110.94704  -176.95515
   27    22 S   N    _N3_    24     1.38458   113.56033    39.23049
   28    27 S   H    _HN3    25     1.01507   118.91822    -0.75899
   29    24 S   S    _SG2    35     1.82718   114.44059   -53.60304
   30    27 S   CT   _CA3    26     1.45447   123.48412   174.80461
   31    30 S   HC   HA31    27     1.09520   109.27585    23.95389
   32    30 S   HC   HA32    28     1.09495   107.12636   140.98608
   33    29 S   CT   _C24    36     1.82524   100.07203   -71.43876
   34    33 S   HC   _H3_    37     1.09384   110.77334    43.96711
   35    33 S   HC   _H4_    38     1.09429   108.20542   -72.58136
   36    30 S   CO3  _C3_    29     1.52926   113.03836   -99.52796
   37    36 S   O2Z  _O31    30     1.26408   115.38176   -44.82025
   38    36 S   O2Z  _O32    31     1.26349   114.99585   136.07156
   39    33 S   CM   _C9_    39     1.52079   109.57291   164.30045
   40    39 S   CMA  _C10    40     1.36554   123.31584   100.87103
   41    40 S   OM   _O22    41     1.26865   124.98365     0.78808
   42    39 S   CT   _C21    86     1.51755   113.04375   -80.97162
   43    42 S   HC   _H45    87     1.09524   109.93745   -53.65852
   44    42 S   HC   _H46    88     1.09452   110.59272    66.09216
   45    42 S   HC   _H47    89     1.09279   113.94482  -172.97823
   46    40 S   OS   _O27    42     1.41393   110.85789  -178.93449
   47    46 S   CT   _C18    43     1.43474   119.80604   166.88574
   48    47 S   HC   _H41    44     1.09888   109.44668    41.30999
   49    47 S   CT   _C13    45     1.54720   111.91872   -76.74997
   50    49 S   HC   _H35    46     1.09631   109.64148    60.11580
   51    49 S   HC   _H36    47     1.09850   107.74884   174.54562
   52    47 S   CT   _C16    61     1.55631   108.89365   157.67033
   53    52 S   HC   _H39    62     1.09712   108.94869   164.31079
   54    49 S   C3T  _C19    48     1.51359   116.47479   -62.29572
   55    52 S   CM   _C6_    63     1.49615   111.11693   -74.67872
   56    54 S   C3T  _C17    49     1.52576   118.59959   -88.29161
   57    56 S   HC   _H40    50     1.08288   119.15141     4.61660
   58    55 S   CO4  _C7_    64     1.47273   109.97791   103.70429
   59    58 S   O    _O23    65     1.21757   127.04220  -171.28395
   60    55 S   CM   _C8_    67     1.33606   127.99922   -78.62716
   61    60 S   HC   _H31    68     1.08495   120.74248     1.41541
   62    60 S   HC   _H32    69     1.08503   121.76266  -178.83837
   63    54 S   CT   _C23    82     1.50103   117.01179    76.89329
   64    63 S   HC   _H51    83     1.09435   112.36838   162.55860
   65    63 S   HC   _H52    84     1.09509   110.57567    43.07307
   66    63 S   HC   _H53    85     1.09165   111.01995   -76.85516
   67    56 S   CT   _C12    51     1.49904   124.96589   161.18972
   68    67 S   HC   _H33    52     1.09742   107.34241   155.54602
   69    67 S   HC   _H34    53     1.09635   110.40577    39.90148
   70    84 S   OS   _O25    66     1.44321   108.13699   126.48024
   71    54 S   O3T  _O26    81     1.44355   112.32957  -152.41200
   72    67 S   CT   _C15    54     1.54112   114.39803   -83.63777
   73    72 S   HC   _H38    55     1.09879   106.03888  -169.33960
   74    72 S   CM   _C5_    56     1.52493   114.08878   -49.61720
   75    72 S   OS   _O28    74     1.44311   108.44018    76.48710
   76    74 S   CM   _C4_    57     1.35039   127.06162    87.03697
   77    76 S   HC   _H30    58     1.09017   117.54893   179.45285
   78    74 S   CT   _C20    70     1.50945   113.67656   -92.97188
   79    78 S   HC   _H42    71     1.09500   110.23070   -61.43935
   80    78 S   HC   _H43    72     1.09509   112.56955   178.46481
   81    78 S   HC   _H44    73     1.09493   110.22642    58.44303
   82    75 S   CO4  _C11    75     1.36232   117.89899   152.50803
   83    82 S   O    _O24    76     1.22334   126.46030    -0.58081
   84    76 S   CT   _C14    59     1.50906   128.38506    -2.54806
   85    84 S   HC   _H37    60     1.08550   111.27040    10.48006
   86    82 S   CT   _C22    77     1.49876   109.54743   177.49157
   87    86 S   HC   _H48    78     1.09220   109.56711   -79.25193
   88    86 S   HC   _H49    79     1.09350   109.33198   160.73295
   89    86 S   HC   _H50    80     1.09337   110.22186    42.27820
  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   6   5   4   3
  10   4   3   2   1   1   8  10   3   4   2   1   1  10  17   8
  15   6   5  14   7  11   9  13   6   8   3   4   1   1   5   3
   2   1  10   6   5   5   1  13   5  10   8   7   3   4   2   1
   1   5   4   1   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    42  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    46    42    43    44    45  
   35    39    40    42  
   39    40    42  
   37    38  
   38  
    0  
   40    41    46    47    42    43    44    45  
   41    46    47    48    49    52    42    43    44    45  
   46    47    42  
   43    44    45    46  
   44    45  
   45  
    0  
   47    48    49    50    51    54    84    52    53    55  
   48    49    50    51    54    56    76    84    85    52    53    55    58    70    60    71    63  
   49    50    51    54    84    52    53    55  
   50    51    54    56    57    67    84    52    53    55    71    63    64    65    66  
   51    54    56    52    71    63  
   54    56    52    71    63  
   53    55    58    59    70    60    61    62    54    74    76    77    84    85  
   55    58    70    60    76    84    85  
   56    57    67    68    69    72    71    63    64    65    66  
   58    59    70    60    61    62    76    84    85  
   57    67    68    69    72    73    74    75    71    63    64    65    66  
   67    68    69    72    71    63  
   59    70    60    61    62    76    84    85  
   70    60    84  
   61    62    70    84  
   62  
    0  
   64    65    66    67    71  
   65    66    71  
   66    71  
   71  
   68    69    72    73    74    76    78    75    82    71  
   69    72    73    74    75    71  
   72    73    74    75    71  
   74    76    77    84    85  
   72  
   73    74    76    77    84    78    79    80    81    75    82    83    86  
   74    76    78    75    82  
   76    77    84    85    78    79    80    81    75    82  
   82    83    86    87    88    89    76    78  
   77    84    85    78    79    80    81  
   84    85    78  
   79    80    81    84  
   80    81  
   81  
    0  
   83    86    87    88    89  
   86    87    88    89  
   85  
    0  
   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  -0.335000   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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   47   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   55   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   56   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   59   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   60   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   71   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   72   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   74   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   75   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   77   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   84   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   86   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   88   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   89   2.4200   0.0150   0.060000   1.3810   1.2100   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    42   317.000  1.510
   40    41   745.000  1.250
   40    46   440.000  1.360
   46    47   320.000  1.410
   47    48   340.000  1.090
   47    49   268.000  1.529
   47    52   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    54   275.000  1.510
   54    56   260.000  1.509
   54    71   335.000  1.432
   54    63   275.000  1.510
   56    57   340.000  1.088
   56    67   275.000  1.510
   56    71   335.000  1.432
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    72   268.000  1.529
   72    73   340.000  1.090
   72    74   317.000  1.510
   72    75   320.000  1.410
   74    76   549.000  1.340
   74    78   317.000  1.510
   76    77   340.000  1.080
   76    84   317.000  1.510
   84    85   340.000  1.090
   84    52   268.000  1.529
   84    70   320.000  1.410
   52    53   340.000  1.090
   52    55   317.000  1.510
   55    58   320.000  1.462
   55    60   549.000  1.340
   58    59   570.000  1.229
   58    70   214.000  1.327
   60    61   340.000  1.080
   60    62   340.000  1.080
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   75    82   214.000  1.327
   82    83   570.000  1.229
   82    86   317.000  1.522
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    42    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    46    80.00000  120.01400
   39    42    43    35.00000  109.50000
   39    42    44    35.00000  109.50000
   39    42    45    35.00000  109.50000
   40    46    47    90.00000  111.18400
   46    40    41    65.00000  121.00000
   46    47    48    35.00000  109.50000
   46    47    49    50.00000  109.50000
   46    47    52    50.00000  109.50000
   47    49    50    37.50000  110.70000
   47    49    51    37.50000  110.70000
   47    49    54    70.00000  112.37300
   47    52    84    58.35000  112.70000
   47    52    53    37.50000  110.70000
   47    52    55    70.00000  112.02700
   49    47    48    37.50000  110.70000
   49    54    56    60.00000  120.94000
   49    54    71    80.00000  116.47100
   49    54    63    58.35000  112.70000
   51    49    50    33.00000  107.80000
   54    49    50    45.00000  109.38400
   54    49    51    45.00000  109.38400
   54    56    57    37.50000  117.20000
   54    56    67    60.00000  120.94000
   54    56    71    15.00000   60.43100
   54    71    56    15.00000   59.14900
   54    63    64    45.00000  109.38400
   54    63    65    45.00000  109.38400
   54    63    66    45.00000  109.38400
   56    67    68    45.00000  109.38400
   56    67    69    45.00000  109.38400
   56    67    72    70.00000  112.37300
   67    56    57    40.00000  115.04500
   67    72    73    37.50000  110.70000
   67    72    74    70.00000  112.02700
   67    72    75    50.00000  109.50000
   69    67    68    33.00000  107.80000
   72    67    68    37.50000  110.70000
   72    67    69    37.50000  110.70000
   72    74    76    70.00000  124.00000
   72    74    78    65.00000  117.92700
   72    75    82    83.00000  116.90000
   74    72    73    35.00000  109.50000
   74    76    77    35.00000  120.00000
   74    76    84    70.00000  124.00000
   74    78    79    35.00000  109.50000
   74    78    80    35.00000  109.50000
   74    78    81    35.00000  109.50000
   76    84    85    35.00000  109.50000
   76    84    52    70.00000  112.02700
   76    84    70    85.00000  110.90400
   84    76    77    35.00000  117.00000
   84    52    53    37.50000  110.70000
   84    52    55    70.00000  112.02700
   84    70    58    83.00000  116.90000
   52    47    48    37.50000  110.70000
   52    47    49    58.35000  112.70000
   52    84    85    37.50000  110.70000
   52    55    58    65.00000  116.34900
   52    55    60    70.00000  124.00000
   55    52    53    35.00000  109.50000
   55    58    59    80.00000  123.72100
   55    58    70    90.00000  111.29400
   55    60    61    35.00000  120.00000
   55    60    62    35.00000  120.00000
   70    84    85    35.00000  109.50000
   70    84    52    50.00000  109.50000
   70    58    59    83.00000  123.40000
   60    55    58    65.00000  118.96000
   62    60    61    35.00000  117.00000
   78    74    76    70.00000  124.00000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   75    72    73    35.00000  109.50000
   75    72    74    85.00000  110.90400
   75    82    83    83.00000  123.40000
   75    82    86    81.00000  111.40000
   82    86    87    35.00000  109.50000
   82    86    88    35.00000  109.50000
   82    86    89    35.00000  109.50000
   86    82    83    80.00000  120.40000
   88    86    87    33.00000  107.80000
   89    86    87    33.00000  107.80000
   89    86    88    33.00000  107.80000
   71    54    56    15.00000   60.43100
   71    56    57    50.00000  114.27700
   71    56    67    80.00000  116.47100
   63    54    56    60.00000  120.94000
   63    54    71    80.00000  116.47100
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   42    39    40    70.00000  124.00000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    42   0.30250  1.0 1.0
   29    33    39    42  -0.14950 -1.0 2.0
   29    33    39    42   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    46   7.00000 -1.0 2.0
   33    39    42    43   0.34800  1.0 3.0
   33    39    42    44   0.34800  1.0 3.0
   33    39    42    45   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    42   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    42   0.34800  1.0 3.0
   39    40    46    47  -2.26850  1.0 1.0
   39    40    46    47   3.39050 -1.0 2.0
   40    39    42    43   0.00000  1.0 1.0
   40    39    42    44   0.00000  1.0 1.0
   40    39    42    45   0.00000  1.0 1.0
   40    46    47    48   0.08050  1.0 3.0
   40    46    47    49  -0.46850  1.0 1.0
   40    46    47    49   0.09300 -1.0 2.0
   40    46    47    49  -0.12850  1.0 3.0
   40    46    47    52  -0.46850  1.0 1.0
   40    46    47    52   0.09300 -1.0 2.0
   40    46    47    52  -0.12850  1.0 3.0
   41    40    46    47   2.00000 -1.0 2.0
   46    47    49    50   0.23400  1.0 3.0
   46    47    49    51   0.23400  1.0 3.0
   46    47    49    54  -0.26800  1.0 1.0
   46    47    49    54   0.69150 -1.0 2.0
   46    47    49    54  -0.48750  1.0 3.0
   46    47    52    84   0.62750  1.0 1.0
   46    47    52    84  -0.30950 -1.0 2.0
   46    47    52    84   0.27300  1.0 3.0
   46    47    52    53   0.23400  1.0 3.0
   46    47    52    55   0.61850  1.0 1.0
   46    47    52    55  -0.22750 -1.0 2.0
   46    47    52    55   0.15300  1.0 3.0
   47    49    54    56   0.07850  1.0 1.0
   47    49    54    56  -0.03950 -1.0 2.0
   47    49    54    56   0.67350  1.0 3.0
   47    49    54    71   0.02550  1.0 1.0
   47    49    54    71  -0.02600 -1.0 2.0
   47    49    54    71   1.20400  1.0 3.0
   47    49    54    63   0.56750  1.0 1.0
   47    49    54    63  -0.07550 -1.0 2.0
   47    49    54    63   0.20000  1.0 3.0
   47    52    55    58   0.09700  1.0 1.0
   47    52    55    58   0.15600 -1.0 2.0
   47    52    55    58  -0.50800  1.0 3.0
   47    52    55    60   0.09850  1.0 1.0
   47    52    55    60   0.15250 -1.0 2.0
   47    52    55    60  -0.50650  1.0 3.0
   48    47    49    50   0.15000  1.0 3.0
   48    47    49    51   0.15000  1.0 3.0
   48    47    49    54   0.15000  1.0 3.0
   48    47    52    84   0.15000  1.0 3.0
   48    47    52    53   0.15000  1.0 3.0
   48    47    52    55   0.15000  1.0 3.0
   49    47    52    84   0.56750  1.0 1.0
   49    47    52    84  -0.07550 -1.0 2.0
   49    47    52    84   0.20000  1.0 3.0
   49    47    52    53   0.15000  1.0 3.0
   49    47    52    55   0.34400  1.0 1.0
   49    47    52    55   0.09450 -1.0 2.0
   49    47    52    55   0.11100  1.0 3.0
   49    54    56    57   0.15000  1.0 3.0
   49    54    56    67   0.56750  1.0 1.0
   49    54    56    67  -0.07550 -1.0 2.0
   49    54    56    67   0.20000  1.0 3.0
   49    54   -56    71   0.02550  1.0 1.0
   49    54   -56    71  -0.02600 -1.0 2.0
   49    54   -56    71   1.20400  1.0 3.0
   49    54   -71    56   0.06250  1.0 1.0
   49    54   -71    56  -0.01100 -1.0 2.0
   49    54   -71    56   0.28050  1.0 3.0
   49    54    63    64   0.15000  1.0 3.0
   49    54    63    65   0.15000  1.0 3.0
   49    54    63    66   0.15000  1.0 3.0
   50    49    54    56   0.15000  1.0 3.0
   50    49    54    71   0.23400  1.0 3.0
   50    49    54    63   0.15000  1.0 3.0
   51    49    54    56   0.15000  1.0 3.0
   51    49    54    71   0.23400  1.0 3.0
   51    49    54    63   0.15000  1.0 3.0
   54    56    67    68   0.15000  1.0 3.0
   54    56    67    69   0.15000  1.0 3.0
   54    56    67    72   0.07850  1.0 1.0
   54    56    67    72  -0.03950 -1.0 2.0
   54    56    67    72   0.67350  1.0 3.0
   56    54    63    64   0.15000  1.0 3.0
   56    54    63    65   0.15000  1.0 3.0
   56    54    63    66   0.15000  1.0 3.0
   56    67    72    73   0.15000  1.0 3.0
   56    67    72    74   0.34400  1.0 1.0
   56    67    72    74   0.09450 -1.0 2.0
   56    67    72    74   0.11100  1.0 3.0
   56    67    72    75  -0.26800  1.0 1.0
   56    67    72    75   0.69150 -1.0 2.0
   56    67    72    75  -0.48750  1.0 3.0
   57    56    67    68   0.15000  1.0 3.0
   57    56    67    69   0.15000  1.0 3.0
   57    56    67    72   0.15000  1.0 3.0
   57    56   -71    54   0.36800  1.0 3.0
   67    56   -71    54   0.06250  1.0 1.0
   67    56   -71    54  -0.01100 -1.0 2.0
   67    56   -71    54   0.28050  1.0 3.0
   67    72    74    76   0.09850  1.0 1.0
   67    72    74    76   0.15250 -1.0 2.0
   67    72    74    76  -0.50650  1.0 3.0
   67    72    74    78   0.46850  1.0 1.0
   67    72    74    78   0.08550 -1.0 2.0
   67    72    74    78   0.09800  1.0 3.0
   67    72    75    82  -0.25900  1.0 1.0
   67    72    75    82  -0.47000 -1.0 2.0
   67    72    75    82   0.11750  1.0 3.0
   68    67    72    73   0.15000  1.0 3.0
   68    67    72    74   0.15000  1.0 3.0
   68    67    72    75   0.23400  1.0 3.0
   69    67    72    73   0.15000  1.0 3.0
   69    67    72    74   0.15000  1.0 3.0
   69    67    72    75   0.23400  1.0 3.0
   72    74    76    77   7.00000 -1.0 2.0
   72    74    76    84   7.00000 -1.0 2.0
   72    74    78    79   0.34800  1.0 3.0
   72    74    78    80   0.34800  1.0 3.0
   72    74    78    81   0.34800  1.0 3.0
   72    75    82    83   3.00000 -1.0 2.0
   72    75    82    86   1.63150  1.0 1.0
   72    75    82    86   2.92000 -1.0 2.0
   73    72    74    76   0.00000  1.0 1.0
   73    72    74    78   0.34800  1.0 3.0
   73    72    75    82   0.08050  1.0 3.0
   74    72    75    82  -0.82050  1.0 1.0
   74    72    75    82   0.00600 -1.0 2.0
   74    72    75    82   0.04400  1.0 3.0
   74    76    84    85   0.00000  1.0 1.0
   74    76    84    52   0.09850  1.0 1.0
   74    76    84    52   0.15250 -1.0 2.0
   74    76    84    52  -0.50650  1.0 3.0
   74    76    84    70   0.39000  1.0 1.0
   74    76    84    70  -0.05800 -1.0 2.0
   74    76    84    70  -0.55150  1.0 3.0
   76    74    78    79   0.00000  1.0 1.0
   76    74    78    80   0.00000  1.0 1.0
   76    74    78    81   0.00000  1.0 1.0
   76    84    52    47   0.34400  1.0 1.0
   76    84    52    47   0.09450 -1.0 2.0
   76    84    52    47   0.11100  1.0 3.0
   76    84    52    53   0.15000  1.0 3.0
   76    84    52    55   0.31000  1.0 1.0
   76    84    52    55   0.14700 -1.0 2.0
   76    84    52    55   0.07550  1.0 3.0
   76    84    70    58  -0.82050  1.0 1.0
   76    84    70    58   0.00600 -1.0 2.0
   76    84    70    58   0.04400  1.0 3.0
   77    76    84    85   0.33100  1.0 3.0
   77    76    84    52   0.00000  1.0 1.0
   77    76    84    70   0.00000  1.0 1.0
   84    52   -55    58   0.09700  1.0 1.0
   84    52   -55    58   0.15600 -1.0 2.0
   84    52   -55    58  -0.50800  1.0 3.0
   84    52    55    60   0.09850  1.0 1.0
   84    52    55    60   0.15250 -1.0 2.0
   84    52    55    60  -0.50650  1.0 3.0
   85    84    52    47   0.15000  1.0 3.0
   85    84    52    53   0.15000  1.0 3.0
   85    84    52    55   0.15000  1.0 3.0
   85    84    70    58   0.08050  1.0 3.0
   52    47    49    50   0.15000  1.0 3.0
   52    47    49    51   0.15000  1.0 3.0
   52    47    49    54   0.47050  1.0 1.0
   52    47    49    54   0.03900 -1.0 2.0
   52    47    49    54   0.20100  1.0 3.0
   52    84   -70    58  -0.25900  1.0 1.0
   52    84   -70    58  -0.47000 -1.0 2.0
   52    84   -70    58   0.11750  1.0 3.0
   52    55    58    59  -0.64400  1.0 1.0
   52    55    58    59   0.26850 -1.0 2.0
   52    55   -58    70  -0.15000  1.0 1.0
   52    55   -58    70   0.89550 -1.0 2.0
   52    55   -58    70  -0.06900  1.0 3.0
   52    55    60    61   7.00000 -1.0 2.0
   52    55    60    62   7.00000 -1.0 2.0
   53    52    55    58   0.15000  1.0 3.0
   53    52    55    60   0.00000  1.0 1.0
   55    58   -70    84   2.00000 -1.0 2.0
   58    55    60    61   7.00000 -1.0 2.0
   58    55    60    62   7.00000 -1.0 2.0
   59    58    70    84   3.00000 -1.0 2.0
   70    84    52    47   0.62750  1.0 1.0
   70    84    52    47  -0.30950 -1.0 2.0
   70    84    52    47   0.27300  1.0 3.0
   70    84    52    53   0.23400  1.0 3.0
   70    84   -52    55   0.61850  1.0 1.0
   70    84   -52    55  -0.22750 -1.0 2.0
   70    84   -52    55   0.15300  1.0 3.0
   60    55    58    59   1.00000 -1.0 2.0
   60    55    58    70  -0.56150  1.0 1.0
   60    55    58    70   2.19150 -1.0 2.0
   78    74    76    77   7.00000 -1.0 2.0
   78    74    76    84   7.00000 -1.0 2.0
   75    72    74    76   0.39000  1.0 1.0
   75    72    74    76  -0.05800 -1.0 2.0
   75    72    74    76  -0.55150  1.0 3.0
   75    72    74    78   0.09700  1.0 1.0
   75    72    74    78   0.15600 -1.0 2.0
   75    72    74    78  -0.50800  1.0 3.0
   75    82    86    87   0.00000  1.0 1.0
   75    82    86    88   0.00000  1.0 1.0
   75    82    86    89   0.00000  1.0 1.0
   83    82    86    87   0.00000  1.0 1.0
   83    82    86    88   0.00000  1.0 1.0
   83    82    86    89   0.00000  1.0 1.0
   71    54   -56    57   0.23400  1.0 3.0
   71    54   -56    67   0.02550  1.0 1.0
   71    54   -56    67  -0.02600 -1.0 2.0
   71    54   -56    67   1.20400  1.0 3.0
   71    54    63    64   0.23400  1.0 3.0
   71    54    63    65   0.23400  1.0 3.0
   71    54    63    66   0.23400  1.0 3.0
   71    56    67    68   0.23400  1.0 3.0
   71    56    67    69   0.23400  1.0 3.0
   71    56    67    72   0.02550  1.0 1.0
   71    56    67    72  -0.02600 -1.0 2.0
   71    56    67    72   1.20400  1.0 3.0
   63    54    56    57   0.15000  1.0 3.0
   63    54    56    67   0.56750  1.0 1.0
   63    54    56    67  -0.07550 -1.0 2.0
   63    54    56    67   0.20000  1.0 3.0
   63    54   -56    71   0.02550  1.0 1.0
   63    54   -56    71  -0.02600 -1.0 2.0
   63    54   -56    71   1.20400  1.0 3.0
   63    54   -71    56   0.06250  1.0 1.0
   63    54   -71    56  -0.01100 -1.0 2.0
   63    54   -71    56   0.28050  1.0 3.0
   42    39    40    41   7.00000 -1.0 2.0
   42    39    40    46   7.00000 -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
   38    30    36    37  10.50000 -1.0 2.0
   33    42    39    40  15.00000 -1.0 2.0
   41    46    40    39  15.00000 -1.0 2.0
   72    78    74    76   1.10000 -1.0 2.0
   84    77    76    74   1.10000 -1.0 2.0
   52    58    55    60   1.10000 -1.0 2.0
   55    70    58    59  10.50000 -1.0 2.0
   61    62    60    55   1.10000 -1.0 2.0
   75    86    82    83  10.50000 -1.0 2.0
END
