* LIGAND DATABASE FILE (OPLS2005)
*
001      87    89    165    253     486
    1     0 S   NP   _N1_     1    29.19565    91.84822   -21.92567
    2     1 S   H    _HN1     2     1.02817    19.93934   109.51050
    3     1 S   H    _H1_     3     1.02781    89.12771   -89.93341
    4     1 S   H    _H2_     4     1.03122   107.83840    18.55543
    5     1 S   CT   _CA1     5     1.50329   126.30103   152.92461
    6     5 S   HC   _HA1     6     1.09551   105.35181    46.91906
    7     5 S   CO3  _C1_     7     1.53833   112.35167   -73.56998
    8     7 S   O2Z  _O11     8     1.26400   115.12259   -44.99602
    9     7 S   O2Z  _O12     9     1.26241   114.87986   134.09538
   10     5 S   CT   _CB1    10     1.52848   107.14459   164.93502
   11    10 S   HC   HB11    11     1.09796   109.44657   -49.61771
   12    10 S   HC   HB12    12     1.09609   109.76318    66.87298
   13    10 S   CT   _CG1    13     1.52946   113.85900  -171.11224
   14    13 S   HC   HG11    14     1.09556   110.50914   -56.01611
   15    13 S   HC   HG12    15     1.09565   110.41822    63.66587
   16    13 S   C    _CD1    16     1.51880   111.05146  -176.10333
   17    16 S   O    _OE1    17     1.22782   123.06517   -13.51591
   18    16 S   N    _N2_    18     1.38500   112.25939   166.40845
   19    18 S   H    _HN2    19     1.01565   119.39433     3.54122
   20    18 S   CT1  _CA2    20     1.46155   122.64537  -173.53358
   21    20 S   HC   _HA2    21     1.09623   109.25583   -10.40437
   22    20 S   C    _C2_    22     1.53305   109.03896  -126.13358
   23    22 S   O    _O2_    23     1.23029   122.13279  -147.56874
   24    20 S   CT   _CB2    32     1.53459   111.44345   111.20072
   25    24 S   HC   HB21    33     1.09661   109.46958    65.32046
   26    24 S   HC   HB22    34     1.09565   111.06690  -177.30325
   27    22 S   N    _N3_    24     1.38478   113.45462    39.92768
   28    27 S   H    _HN3    25     1.01524   118.89888    -0.58484
   29    24 S   S    _SG2    35     1.82712   114.14307   -53.78535
   30    27 S   CT   _CA3    26     1.45435   123.37107   174.97785
   31    30 S   HC   HA31    27     1.09530   109.13363    26.44053
   32    30 S   HC   HA32    28     1.09492   107.15292   143.43403
   33    29 S   CT   _C22    36     1.82376   100.10594   -74.75957
   34    33 S   HC   _H27    37     1.09480   108.72532   -63.61560
   35    33 S   HC   _H28    38     1.09304   110.32963    53.83675
   36    30 S   CO3  _C3_    29     1.52931   113.17068   -96.95692
   37    36 S   O2Z  _O31    30     1.26396   115.42780   -44.00663
   38    36 S   O2Z  _O32    31     1.26360   114.96344   136.93597
   39    33 S   CM   _C20    39     1.50136   109.01433   174.96986
   40    39 S   CMA  _C21    40     1.34875   127.44305    90.83172
   41    40 S   OM   _O39    41     1.26316   127.88541     1.55318
   42    40 S   OS   _O38    42     1.41569   109.94943  -178.01653
   43    42 S   CT   _C7_    43     1.44640   108.23841     6.77326
   44    43 S   HC   _H3_    44     1.09141   103.99723  -133.01604
   45    43 S   CM   _C6_    45     1.51127   108.63680   113.43625
   46    45 S   HC   _H10    46     1.09053   113.51388    -3.92660
   47    39 S   CT   _C8_    60     1.50091   120.59530   -89.38317
   48    47 S   HC   _H4_    61     1.09457   107.35148    53.92159
   49    45 S   CM   _C5_    47     1.35350   128.97100   170.26332
   50    49 S   CO   _C14    48     1.52999   126.72627     6.65396
   51    49 S   CT   _C4_    84     1.51413   117.59924  -171.17552
   52    51 S   HC   _H7_    85     1.09521   110.26007   128.19469
   53    51 S   HC   _H8_    86     1.09556   112.50129     8.95348
   54    51 S   HC   _H9_    87     1.09412   110.86017  -111.13030
   55    50 S   CT   _C13    49     1.53037   113.18085   -82.63007
   56    55 S   HC   _H13    50     1.09574   111.27091    33.84603
   57    55 S   HC   _H14    51     1.09518   112.21882   -88.17138
   58    50 S   OH   _O34    82     1.43219   110.78316   155.91216
   59    58 S   HO   _H15    83     0.97565   107.22029   -46.80577
   60    55 S   CT   _C12    52     1.52161   102.51833   150.59683
   61    60 S   HC   _H6_    53     1.09447   113.05647  -156.75959
   62    60 S   CT   _C11    54     1.53821   102.59269   -34.72324
   63    60 S   OH   _O35    80     1.42586   109.18419    83.55802
   64    63 S   HO   _H16    81     0.97257   107.47409    62.41846
   65    62 S   CT   _C10    55     1.54562   111.20807   -87.75013
   66    65 S   HC   _H11    56     1.09600   110.07663    29.48924
   67    65 S   HC   _H12    57     1.09954   108.52807   -81.66355
   68    50 S   OS   _O33    75     1.43130   111.80595    37.11169
   69    62 S   CT   _C15    76     1.52922   113.37869   148.16260
   70    69 S   HC   _H17    77     1.09483   111.40457   -61.98937
   71    69 S   HC   _H18    78     1.09426   111.04154  -179.84549
   72    69 S   HC   _H19    79     1.09479   111.44777    59.37594
   73    65 S   CT   _C9_    58     1.55155   117.77260   154.56094
   74    73 S   HC   _H5_    59     1.09668   109.43655    64.15387
   75    73 S   OS   _O36    62     1.45360   106.13113  -178.09258
   76    75 S   CO4  _C16    63     1.36426   117.84338   -89.03883
   77    76 S   O    _O37    64     1.22356   125.84895     2.16293
   78    76 S   CT   _C17    65     1.51777   109.32626  -177.26562
   79    78 S   HC   _H20    66     1.09712   107.96890   -40.58128
   80    78 S   CT   _C18    67     1.52401   109.61358    78.98929
   81    80 S   HC   _H21    68     1.09573   111.25892    59.65205
   82    80 S   HC   _H22    69     1.09492   111.01041   -59.84227
   83    80 S   HC   _H23    70     1.09484   110.93775  -179.78150
   84    78 S   CT   _C19    71     1.52622   110.73778  -158.17402
   85    84 S   HC   _H24    72     1.09571   111.49074   -63.13549
   86    84 S   HC   _H25    73     1.09498   110.79446   176.50828
   87    84 S   HC   _H26    74     1.09550   110.79466    56.63081
  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  12   8   3   8  12   6  13   4  10   4
  13  16   6   2   1   1  12   7   6   4   1  13   6  13   4   1
  11   6   5   5   4   2   1   1   5   2   6  11   4   9   8   7
   3   2   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    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    73    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    65    73    74    47    48    75  
   41    42    43    44    45    73    47    48  
   42    43    47  
   43    44    45    46    49    73    47    48  
   44    45    46    49    50    65    73    74    47    48    75    51  
   45    46    49    73    47    48  
   46    49    50    55    73    47    48    68    58    51    52    53    54  
   49    50    47    51  
   48    75    76    49    62    65    66    67    73    74  
   75    65    73    74  
   50    55    56    57    60    62    68    58    59    51    52    53    54  
   55    56    57    60    61    62    65    68    69    63    58    59    51    52    53    54  
   52    53    54    55    58    68  
   53    54  
   54  
    0  
   56    57    60    61    62    65    68    69    63    64    58    59  
   57    60    61    62    68    63    58  
   60    61    62    68    63    58  
   59    60    62    68  
   68  
   61    62    65    66    67    73    68    69    70    71    72    63    64  
   62    65    68    69    63    64  
   65    66    67    73    74    75    68    69    70    71    72    63    64  
   64    65    68    69  
    0  
   66    67    73    74    75    76    68    69    70    71    72  
   67    73    74    75    68    69  
   73    74    75    68    69  
   69    70    71    72    73  
   70    71    72    73  
   71    72  
   72  
    0  
   74    75    76    77    78  
   75    76  
   76    77    78    79    80    84  
   77    78    79    80    81    82    83    84    85    86    87  
   78    79    80    84  
   79    80    81    82    83    84    85    86    87  
   80    81    82    83    84    85    86    87  
   81    82    83    84    85    86    87  
   82    83    84  
   83    84  
   84  
   85    86    87  
   86    87  
   87  
    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   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660   0.364700   1.9750   1.7500   0.005000000  -0.741685710
   51   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   59   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   60   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   63   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   75   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   77   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   78   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   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    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    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   317.000  1.510
   49    51   317.000  1.510
   50    55   250.000  1.527
   50    68   320.000  1.380
   50    58   380.000  1.407
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    60   268.000  1.529
   60    61   340.000  1.090
   60    62   268.000  1.529
   60    63   320.000  1.410
   62    65   268.000  1.529
   62    68   320.000  1.410
   62    69   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    73   268.000  1.529
   73    74   340.000  1.090
   73    47   268.000  1.529
   73    75   320.000  1.410
   47    48   340.000  1.090
   75    76   214.000  1.327
   76    77   570.000  1.229
   76    78   317.000  1.522
   78    79   340.000  1.090
   78    80   268.000  1.529
   78    84   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   63    64   553.000  0.945
   58    59   553.000  0.945
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   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    47    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    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    73    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    73    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  124.00000
   45    49    51    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    55    70.00000  112.02700
   49    50    68    85.00000  110.90400
   49    50    58    90.00000  110.39200
   49    51    52    35.00000  109.50000
   49    51    53    35.00000  109.50000
   49    51    54    35.00000  109.50000
   50    55    56    45.00000  108.72000
   50    55    57    45.00000  108.72000
   50    55    60    75.00000  109.43000
   50    68    62    60.00000  109.50000
   50    58    59    70.00000  107.92000
   55    60    61    37.50000  110.70000
   55    60    62    58.35000  112.70000
   55    60    63    50.00000  109.50000
   57    55    56    33.00000  107.80000
   60    55    56    37.50000  110.70000
   60    55    57    37.50000  110.70000
   60    62    65    58.35000  112.70000
   60    62    68    50.00000  109.50000
   60    62    69    58.35000  112.70000
   60    63    64    55.00000  108.50000
   62    60    61    37.50000  110.70000
   62    65    66    37.50000  110.70000
   62    65    67    37.50000  110.70000
   62    65    73    58.35000  112.70000
   62    69    70    37.50000  110.70000
   62    69    71    37.50000  110.70000
   62    69    72    37.50000  110.70000
   65    73    74    37.50000  110.70000
   65    73    47    58.35000  112.70000
   65    73    75    50.00000  109.50000
   67    65    66    33.00000  107.80000
   73    65    66    37.50000  110.70000
   73    65    67    37.50000  110.70000
   73    47    48    37.50000  110.70000
   73    75    76    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    73    74    37.50000  110.70000
   75    73    74    35.00000  109.50000
   75    73    47    50.00000  109.50000
   75    76    77    83.00000  123.40000
   75    76    78    81.00000  111.40000
   76    78    79    35.00000  109.50000
   76    78    80    63.00000  111.10000
   76    78    84    63.00000  111.10000
   78    76    77    80.00000  120.40000
   78    80    81    37.50000  110.70000
   78    80    82    37.50000  110.70000
   78    80    83    37.50000  110.70000
   78    84    85    37.50000  110.70000
   78    84    86    37.50000  110.70000
   78    84    87    37.50000  110.70000
   80    78    79    37.50000  110.70000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   84    78    79    37.50000  110.70000
   84    78    80    58.35000  112.70000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   68    50    55    90.00000  108.56700
   68    62    65    50.00000  109.50000
   69    62    65    58.35000  112.70000
   69    62    68    50.00000  109.50000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   63    60    61    35.00000  109.50000
   63    60    62    50.00000  109.50000
   58    50    55    90.00000  110.19100
   58    50    68   110.00000  112.08000
   51    49    50    65.00000  117.92700
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    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    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    73   0.46850  1.0 1.0
   33    39    47    73   0.08550 -1.0 2.0
   33    39    47    73   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    73   0.09850  1.0 1.0
   40    39    47    73   0.15250 -1.0 2.0
   40    39    47    73  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    73   0.62750  1.0 1.0
   42    43    47    73  -0.30950 -1.0 2.0
   42    43    47    73   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    51   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    73   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    73   0.34400  1.0 1.0
   45    43    47    73   0.09450 -1.0 2.0
   45    43    47    73   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    55   0.09850  1.0 1.0
   45    49    50    55   0.15250 -1.0 2.0
   45    49    50    55  -0.50650  1.0 3.0
   45    49    50    68   0.39000  1.0 1.0
   45    49    50    68  -0.05800 -1.0 2.0
   45    49    50    68  -0.55150  1.0 3.0
   45    49    50    58   0.67800  1.0 1.0
   45    49    50    58   0.47050 -1.0 2.0
   45    49    50    58  -0.62500  1.0 3.0
   45    49    51    52   0.00000  1.0 1.0
   45    49    51    53   0.00000  1.0 1.0
   45    49    51    54   0.00000  1.0 1.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    51   7.00000 -1.0 2.0
   49    50    55    56   0.15000  1.0 3.0
   49    50    55    57   0.15000  1.0 3.0
   49    50    55    60   0.34400  1.0 1.0
   49    50    55    60   0.09450 -1.0 2.0
   49    50    55    60   0.11100  1.0 3.0
   49    50    68    62  -0.77900  1.0 1.0
   49    50    68    62  -0.36900 -1.0 2.0
   49    50    68    62   0.40400  1.0 3.0
   49    50    58    59  -0.07800  1.0 1.0
   49    50    58    59  -0.21500 -1.0 2.0
   49    50    58    59  -0.03150  1.0 3.0
   50    49    51    52   0.34800  1.0 3.0
   50    49    51    53   0.34800  1.0 3.0
   50    49    51    54   0.34800  1.0 3.0
   50    55    60    61   0.15000  1.0 3.0
   50    55   -60    62   3.97050  1.0 1.0
   50    55    60    63   0.86500  1.0 1.0
   50    55    60    63  -0.17500 -1.0 2.0
   50    55    60    63   0.20800  1.0 3.0
   55    50   -68    62   0.06250  1.0 1.0
   55    50   -68    62  -0.01100 -1.0 2.0
   55    50   -68    62   0.28050  1.0 3.0
   55    50    58    59  -0.11600  1.0 1.0
   55    50    58    59  -0.09450 -1.0 2.0
   55    50    58    59   0.21250  1.0 3.0
   55    60    62    65   0.56750  1.0 1.0
   55    60    62    65  -0.07550 -1.0 2.0
   55    60    62    65   0.20000  1.0 3.0
   55    60   -62    68   0.62750  1.0 1.0
   55    60   -62    68  -0.30950 -1.0 2.0
   55    60   -62    68   0.27300  1.0 3.0
   55    60    62    69   0.56750  1.0 1.0
   55    60    62    69  -0.07550 -1.0 2.0
   55    60    62    69   0.20000  1.0 3.0
   55    60    63    64  -0.11600  1.0 1.0
   55    60    63    64  -0.09450 -1.0 2.0
   55    60    63    64   0.21250  1.0 3.0
   56    55    60    61   0.15000  1.0 3.0
   56    55    60    62   0.15000  1.0 3.0
   56    55    60    63   0.23400  1.0 3.0
   57    55    60    61   0.15000  1.0 3.0
   57    55    60    62   0.15000  1.0 3.0
   57    55    60    63   0.23400  1.0 3.0
   60    62    65    66   0.15000  1.0 3.0
   60    62    65    67   0.15000  1.0 3.0
   60    62    65    73   0.56750  1.0 1.0
   60    62    65    73  -0.07550 -1.0 2.0
   60    62    65    73   0.20000  1.0 3.0
   60    62   -68    50   0.06250  1.0 1.0
   60    62   -68    50  -0.01100 -1.0 2.0
   60    62   -68    50   0.28050  1.0 3.0
   60    62    69    70   0.15000  1.0 3.0
   60    62    69    71   0.15000  1.0 3.0
   60    62    69    72   0.15000  1.0 3.0
   61    60    62    65   0.15000  1.0 3.0
   61    60    62    68   0.23400  1.0 3.0
   61    60    62    69   0.15000  1.0 3.0
   61    60    63    64   0.19450  1.0 3.0
   62    60    63    64  -0.11600  1.0 1.0
   62    60    63    64  -0.09450 -1.0 2.0
   62    60    63    64   0.21250  1.0 3.0
   62    65    73    74   0.15000  1.0 3.0
   62    65    73    47   0.56750  1.0 1.0
   62    65    73    47  -0.07550 -1.0 2.0
   62    65    73    47   0.20000  1.0 3.0
   62    65    73    75   0.62750  1.0 1.0
   62    65    73    75  -0.30950 -1.0 2.0
   62    65    73    75   0.27300  1.0 3.0
   65    62    68    50   0.06250  1.0 1.0
   65    62    68    50  -0.01100 -1.0 2.0
   65    62    68    50   0.28050  1.0 3.0
   65    62    69    70   0.15000  1.0 3.0
   65    62    69    71   0.15000  1.0 3.0
   65    62    69    72   0.15000  1.0 3.0
   65    73    47    39   0.34400  1.0 1.0
   65    73    47    39   0.09450 -1.0 2.0
   65    73    47    39   0.11100  1.0 3.0
   65    73    47    43   0.56750  1.0 1.0
   65    73    47    43  -0.07550 -1.0 2.0
   65    73    47    43   0.20000  1.0 3.0
   65    73    47    48   0.15000  1.0 3.0
   65    73    75    76  -0.25900  1.0 1.0
   65    73    75    76  -0.47000 -1.0 2.0
   65    73    75    76   0.11750  1.0 3.0
   66    65    73    74   0.15000  1.0 3.0
   66    65    73    47   0.15000  1.0 3.0
   66    65    73    75   0.23400  1.0 3.0
   67    65    73    74   0.15000  1.0 3.0
   67    65    73    47   0.15000  1.0 3.0
   67    65    73    75   0.23400  1.0 3.0
   73    75    76    77   3.00000 -1.0 2.0
   73    75    76    78   1.63150  1.0 1.0
   73    75    76    78   2.92000 -1.0 2.0
   74    73    47    39   0.15000  1.0 3.0
   74    73    47    43   0.15000  1.0 3.0
   74    73    47    48   0.15000  1.0 3.0
   74    73    75    76   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    73    75    76  -0.25900  1.0 1.0
   47    73    75    76  -0.47000 -1.0 2.0
   47    73    75    76   0.11750  1.0 3.0
   75    73    47    39   0.61850  1.0 1.0
   75    73    47    39  -0.22750 -1.0 2.0
   75    73    47    39   0.15300  1.0 3.0
   75    73    47    43   0.62750  1.0 1.0
   75    73    47    43  -0.30950 -1.0 2.0
   75    73    47    43   0.27300  1.0 3.0
   75    73    47    48   0.23400  1.0 3.0
   75    76    78    79   0.00000  1.0 1.0
   75    76    78    80   0.36750  1.0 3.0
   75    76    78    84   0.36750  1.0 3.0
   76    78    80    81  -0.11250  1.0 3.0
   76    78    80    82  -0.11250  1.0 3.0
   76    78    80    83  -0.11250  1.0 3.0
   76    78    84    85  -0.11250  1.0 3.0
   76    78    84    86  -0.11250  1.0 3.0
   76    78    84    87  -0.11250  1.0 3.0
   77    76    78    79   0.00000  1.0 1.0
   77    76    78    80   0.30150 -1.0 2.0
   77    76    78    84   0.30150 -1.0 2.0
   79    78    80    81   0.15000  1.0 3.0
   79    78    80    82   0.15000  1.0 3.0
   79    78    80    83   0.15000  1.0 3.0
   79    78    84    85   0.15000  1.0 3.0
   79    78    84    86   0.15000  1.0 3.0
   79    78    84    87   0.15000  1.0 3.0
   80    78    84    85   0.15000  1.0 3.0
   80    78    84    86   0.15000  1.0 3.0
   80    78    84    87   0.15000  1.0 3.0
   84    78    80    81   0.15000  1.0 3.0
   84    78    80    82   0.15000  1.0 3.0
   84    78    80    83   0.15000  1.0 3.0
   68    50    55    56   0.23400  1.0 3.0
   68    50    55    57   0.23400  1.0 3.0
   68    50   -55    60   0.62750  1.0 1.0
   68    50   -55    60  -0.30950 -1.0 2.0
   68    50   -55    60   0.27300  1.0 3.0
   68    50    58    59  -0.50000  1.0 1.0
   68    50    58    59  -0.73950 -1.0 2.0
   68    50    58    59   0.17150  1.0 3.0
   68    62    65    66   0.23400  1.0 3.0
   68    62    65    67   0.23400  1.0 3.0
   68    62    65    73   0.62750  1.0 1.0
   68    62    65    73  -0.30950 -1.0 2.0
   68    62    65    73   0.27300  1.0 3.0
   68    62    69    70   0.23400  1.0 3.0
   68    62    69    71   0.23400  1.0 3.0
   68    62    69    72   0.23400  1.0 3.0
   69    62    65    66   0.15000  1.0 3.0
   69    62    65    67   0.15000  1.0 3.0
   69    62    65    73   0.56750  1.0 1.0
   69    62    65    73  -0.07550 -1.0 2.0
   69    62    65    73   0.20000  1.0 3.0
   69    62    68    50   0.06250  1.0 1.0
   69    62    68    50  -0.01100 -1.0 2.0
   69    62    68    50   0.28050  1.0 3.0
   63    60    62    65   0.86500  1.0 1.0
   63    60    62    65  -0.17500 -1.0 2.0
   63    60    62    65   0.20800  1.0 3.0
   63    60    62    68   3.69350  1.0 1.0
   63    60    62    68  -1.82950 -1.0 2.0
   63    60    62    69   0.86500  1.0 1.0
   63    60    62    69  -0.17500 -1.0 2.0
   63    60    62    69   0.20800  1.0 3.0
   58    50    55    56   0.23400  1.0 3.0
   58    50    55    57   0.23400  1.0 3.0
   58    50    55    60   0.86500  1.0 1.0
   58    50    55    60  -0.17500 -1.0 2.0
   58    50    55    60   0.20800  1.0 3.0
   58    50    68    62  -0.70900  1.0 1.0
   58    50    68    62  -1.18000 -1.0 2.0
   58    50    68    62   0.91650  1.0 3.0
   51    49    50    55   0.46850  1.0 1.0
   51    49    50    55   0.08550 -1.0 2.0
   51    49    50    55   0.09800  1.0 3.0
   51    49    50    68   0.09700  1.0 1.0
   51    49    50    68   0.15600 -1.0 2.0
   51    49    50    68  -0.50800  1.0 3.0
   51    49    50    58   0.18000  1.0 1.0
   51    49    50    58   0.16450 -1.0 2.0
   51    49    50    58   0.04450  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    36    38  10.50000 -1.0 2.0
   33    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    51    49    45   1.10000 -1.0 2.0
   75    78    76    77  10.50000 -1.0 2.0
END
