* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    153    229     451
    1     0 S   NP   _N1_     1    29.24683    95.70287   -27.04427
    2     1 S   H    _HN1     2     1.02947    72.08049     3.57100
    3     1 S   H    _H1_     3     1.02827    35.43203  -167.54535
    4     1 S   H    _H2_     4     1.02796   124.67862   -96.73746
    5     1 S   CT   _CA1     5     1.50131   119.24402   107.42457
    6     5 S   HC   _HA1     6     1.09574   105.16282    97.44081
    7     5 S   CO3  _C1_     7     1.53757   112.39289   -22.77818
    8     7 S   O2Z  _O11     8     1.26376   115.00873   -44.02931
    9     7 S   O2Z  _O12     9     1.26225   114.93352   134.90443
   10     5 S   CT   _CB1    10     1.53048   107.40049  -144.61070
   11    10 S   HC   HB11    11     1.09845   109.33099   -49.33327
   12    10 S   HC   HB12    12     1.09810   110.48508    67.24798
   13    10 S   CT   _CG1    13     1.53040   112.65377  -170.24686
   14    13 S   HC   HG11    14     1.09566   110.76783   -67.39489
   15    13 S   HC   HG12    15     1.09667   109.68268    51.87031
   16    13 S   C    _CD1    16     1.51822   111.85739   172.37795
   17    16 S   O    _OE1    17     1.22776   123.10061    14.02921
   18    16 S   N    _N2_    18     1.38628   111.90975  -165.98901
   19    18 S   H    _HN2    19     1.01599   119.16418     0.67173
   20    18 S   CT1  _CA2    20     1.46269   123.36255   176.47497
   21    20 S   HC   _HA2    21     1.09745   109.08184     9.67784
   22    20 S   C    _C2_    22     1.53784   109.64885  -105.83260
   23    22 S   O    _O2_    23     1.23106   122.07152  -155.72383
   24    20 S   CT   _CB2    32     1.53382   111.46189   131.44825
   25    24 S   HC   HB21    33     1.09423   109.61582    56.17842
   26    24 S   HC   HB22    34     1.09492   110.26460   175.34234
   27    22 S   N    _N3_    24     1.38268   114.18326    31.78751
   28    27 S   H    _HN3    25     1.01510   119.57526    -3.88529
   29    24 S   S    _SG2    35     1.82796   111.26738   -64.76158
   30    27 S   CT   _CA3    26     1.45257   123.31399   177.11602
   31    30 S   HC   HA31    27     1.09548   107.59924   -62.96581
   32    30 S   HC   HA32    28     1.09556   107.91151    53.49014
   33    29 S   CT   _C15    36     1.84324    99.88972  -174.91200
   34    33 S   HC   _H11    37     1.09485   105.75371    48.08835
   35    30 S   CO3  _C3_    29     1.52970   114.02417   175.45321
   36    35 S   O2Z  _O31    30     1.26391   116.09658     0.86908
   37    35 S   O2Z  _O32    31     1.26427   114.41632  -179.11155
   38    33 S   CM   _C16    38     1.50244   109.96110   -73.16482
   39    38 S   OS   _O44    39     1.38660   118.09208   -75.10560
   40    38 S   CMA  _C17    82     1.51812   123.47338    99.45227
   41    40 S   OM   _O42    83     1.26290   121.05280  -148.04122
   42    40 S   OM   _O43    84     1.26311   120.77845    32.17878
   43    39 S   CO   _C12    40     1.43509   111.58864   -56.91736
   44    43 S   HC   _H8_    41     1.09916   108.82461   -61.44276
   45    43 S   CT   _C13    42     1.53586   111.38392    58.81480
   46    45 S   HC   _H9_    43     1.09599   110.37037  -178.14480
   47    43 S   OS   _O41    50     1.43374   110.76278   178.38699
   48    33 S   CT   _C14    44     1.54056   112.89708   165.01931
   49    48 S   HC   _H10    45     1.09886   107.61335  -164.68524
   50    45 S   OH   _O46    48     1.42957   109.82586    65.66336
   51    50 S   HO   _H21    49     0.97314   106.92235  -163.72302
   52    47 S   CT   _C7_    51     1.43369   113.81855    80.94256
   53    52 S   HC   _H4_    52     1.09786   110.34750   -29.78827
   54    48 S   OH   _O45    46     1.42571   112.62868   -48.00542
   55    54 S   HO   _H20    47     0.97267   107.32998   -47.90587
   56    52 S   CT   _C6_    53     1.54211   107.18585  -148.09629
   57    56 S   HC   _H3_    54     1.09747   109.53371    50.08192
   58    56 S   CO   _C10    55     1.53797   110.38973   -68.86911
   59    58 S   HC   _H7_    56     1.09728   110.13213    64.82556
   60    56 S   N    _N4_    74     1.46480   110.39133   168.04450
   61    60 S   H    _H15    75     1.01606   117.16341    80.37733
   62    58 S   OS   _O34    57     1.42625   110.55695   -55.90932
   63    58 S   OH   _O35    72     1.42484   109.38462  -177.64100
   64    63 S   HO   _H16    73     0.97179   106.64446  -158.39698
   65    60 S   C    _C5_    76     1.38177   123.40691   -93.35733
   66    65 S   O    _O33    77     1.22726   125.69955    -3.53690
   67    62 S   CT   _C9_    58     1.43707   112.34579    63.42352
   68    67 S   HC   _H6_    59     1.09796   107.88706    57.85743
   69    65 S   CT   _C4_    78     1.50442   112.18953   176.48119
   70    69 S   HC   _H12    79     1.09367   109.88559    58.74596
   71    69 S   HC   _H13    80     1.09346   109.76102   178.53046
   72    69 S   HC   _H14    81     1.09379   109.72928   -61.72239
   73    52 S   CT   _C8_    60     1.54229   108.73684    91.81135
   74    73 S   HC   _H5_    61     1.09687   110.15486   -51.20033
   75    67 S   CT   _C11    67     1.52911   107.42034   174.89343
   76    75 S   HC   _H17    68     1.09408   111.00962   171.96471
   77    75 S   HC   _H18    69     1.09476   111.48882    49.25819
   78    73 S   OS   _O37    62     1.43021   109.04884  -172.20840
   79    75 S   OH   _O36    70     1.42572   109.06592   -69.45796
   80    79 S   HO   _H19    71     0.97241   106.87030   178.64650
   81    78 S   SY   _S1_    63     1.63749   120.37049   108.23418
   82    81 S   OY   _O40    64     1.46057   104.49613   -54.36207
   83    81 S   OY   _O38    65     1.46156   103.33990  -174.25799
   84    81 S   OY   _O39    66     1.46180   104.08277    66.14503
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  14   7   2   1   1  11  11   4   1   1  13   6   9   6  12   5
   3   2   1  17   8   1   1  15   8  11   5  10   3  11   2   1
   5   4  10   7   3   2   1   1  10   3   5   3   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    48    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    45    48    49    54    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    43    45    46    48    49    54    55    50    40    41    42  
   38    39    45    48    49    54    40  
   36    37  
   37  
    0  
   39    43    44    45    48    49    54    47    40    41    42  
   43    44    45    46    48    50    47    52    40    41    42  
   41    42    43    48  
   42  
    0  
   44    45    46    48    49    54    50    51    47    52    53    56    73  
   45    46    48    50    47    52  
   46    48    49    54    55    50    51    47    52  
   48    49    54    50    51    47  
   52    53    56    57    58    67    73    74    78    60    48    50  
   49    54    55    50    51  
   54    55    50  
   51    54  
    0  
   53    56    57    58    59    62    67    68    73    74    78    81    75    63    60    61    65  
   56    57    58    67    73    74    78    60  
   55  
    0  
   57    58    59    62    67    73    74    78    63    64    60    61    65    66    69  
   58    59    62    73    63    60    61    65  
   59    62    67    68    73    75    63    64    60    61    65  
   62    67    63    64    60  
   61    65    66    69    70    71    72    62    63    73  
   65    66    69  
   67    68    73    74    78    75    76    77    79    63    64  
   64    67  
    0  
   66    69    70    71    72  
   69    70    71    72  
   68    73    74    78    81    75    76    77    79    80  
   73    74    78    75    76    77    79  
   70    71    72  
   71    72  
   72  
    0  
   74    78    81    82    83    84    75    76    77    79  
   78    81    75  
   76    77    79    80    78  
   77    79    80  
   79    80  
   81    82    83    84  
   80  
    0  
   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   0.107500   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   0.0760  -0.516200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   42   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   43   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   48   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   52   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   54   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   55   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   56   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.5000   0.0660   0.264700   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   60   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   61   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   62   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   66   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   67   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   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   0.111100   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.9000   0.1400  -0.500300   1.7660   1.5600   0.020110767  -0.896042159
   79   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   80   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   81   3.5500   0.2500   1.628500   2.0025   1.7750   0.025682759  -1.666211680
   82   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   83   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   84   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
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    48   268.000  1.529
   38    39   440.000  1.360
   38    40   465.000  1.376
   39    43   320.000  1.380
   43    44   340.000  1.090
   43    45   250.000  1.527
   43    47   320.000  1.380
   45    46   340.000  1.090
   45    48   268.000  1.529
   45    50   320.000  1.410
   48    49   340.000  1.090
   48    54   320.000  1.410
   54    55   553.000  0.945
   50    51   553.000  0.945
   47    52   320.000  1.410
   52    53   340.000  1.090
   52    56   268.000  1.529
   52    73   268.000  1.529
   56    57   340.000  1.090
   56    58   250.000  1.527
   56    60   337.000  1.449
   58    59   340.000  1.090
   58    62   320.000  1.380
   58    63   380.000  1.407
   62    67   320.000  1.410
   67    68   340.000  1.090
   67    73   268.000  1.529
   67    75   268.000  1.529
   73    74   340.000  1.090
   73    78   320.000  1.410
   78    81   335.000  1.682
   81    82   735.000  1.471
   81    83   735.000  1.471
   81    84   735.000  1.471
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    79   320.000  1.410
   79    80   553.000  0.945
   63    64   553.000  0.945
   60    61   434.000  1.010
   60    65   490.000  1.335
   65    66   570.000  1.229
   65    69   317.000  1.522
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   40    41   745.000  1.250
   40    42   745.000  1.250
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    75.00000  112.20000
   29    33    48    75.00000  111.63000
   33    38    39    85.00000  112.85300
   33    38    40    70.00000  124.00000
   33    48    45    58.35000  112.70000
   33    48    49    37.50000  110.70000
   33    48    54    50.00000  109.50000
   38    33    34    35.00000  109.50000
   38    39    43    85.00000  113.97000
   38    40    41    65.00000  137.10300
   38    40    42    65.00000  137.10300
   39    43    44    35.00000  109.50000
   39    43    45    90.00000  108.56700
   39    43    47    92.60000  111.55000
   43    45    46    45.00000  108.72000
   43    45    48    75.00000  109.43000
   43    45    50    90.00000  111.58700
   43    47    52    60.00000  109.50000
   45    43    44    45.00000  112.01100
   45    48    49    37.50000  110.70000
   45    48    54    50.00000  109.50000
   45    50    51    55.00000  108.50000
   48    33    34    37.50000  110.70000
   48    33    38    70.00000  112.02700
   48    45    46    37.50000  110.70000
   48    54    55    55.00000  108.50000
   54    48    49    35.00000  109.50000
   50    45    46    35.00000  109.50000
   50    45    48    50.00000  109.50000
   47    43    44    35.00000  109.50000
   47    43    45    90.00000  108.56700
   47    52    53    35.00000  109.50000
   47    52    56    50.00000  109.50000
   47    52    73    50.00000  109.50000
   52    56    57    37.50000  110.70000
   52    56    58    75.00000  109.43000
   52    56    60    70.00000  110.72300
   52    73    67    58.35000  112.70000
   52    73    74    37.50000  110.70000
   52    73    78    50.00000  109.50000
   56    52    53    37.50000  110.70000
   56    58    59    45.00000  112.01100
   56    58    62    90.00000  108.56700
   56    58    63    90.00000  110.19100
   56    60    61    38.00000  118.40000
   56    60    65    50.00000  121.90000
   58    56    57    45.00000  108.72000
   58    62    67    60.00000  109.50000
   58    63    64    70.00000  107.92000
   62    58    59    35.00000  109.50000
   62    67    68    35.00000  109.50000
   62    67    73    50.00000  109.50000
   62    67    75    50.00000  109.50000
   67    73    74    37.50000  110.70000
   67    73    78    50.00000  109.50000
   67    75    76    37.50000  110.70000
   67    75    77    37.50000  110.70000
   67    75    79    50.00000  109.50000
   73    52    53    37.50000  110.70000
   73    52    56    58.35000  112.70000
   73    67    68    37.50000  110.70000
   73    78    81   100.00000  113.05000
   78    73    74    35.00000  109.50000
   78    81    82   135.00000  106.70400
   78    81    83   135.00000  106.70400
   78    81    84   135.00000  106.70400
   83    81    82   115.00000  120.17200
   84    81    82   115.00000  120.17200
   84    81    83   115.00000  120.17200
   75    67    68    37.50000  110.70000
   75    67    73    58.35000  112.70000
   75    79    80    55.00000  108.50000
   77    75    76    33.00000  107.80000
   79    75    76    35.00000  109.50000
   79    75    77    35.00000  109.50000
   63    58    59    60.00000  108.02500
   63    58    62   110.00000  112.08000
   60    56    57    35.00000  109.50000
   60    56    58    70.00000  110.72300
   60    65    66    80.00000  122.90000
   60    65    69    70.00000  116.60000
   65    60    61    35.00000  119.80000
   65    69    70    35.00000  109.50000
   65    69    71    35.00000  109.50000
   65    69    72    35.00000  109.50000
   69    65    66    80.00000  120.40000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   40    38    39    80.00000  120.01400
   42    40    41    65.00000  121.00000
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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    48   0.01700  1.0 1.0
   24    29    33    48  -0.23550 -1.0 2.0
   24    29    33    48   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.09700  1.0 1.0
   29    33    38    39   0.15600 -1.0 2.0
   29    33    38    39  -0.50800  1.0 3.0
   29    33    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    48    45   0.44750  1.0 1.0
   29    33    48    45  -0.17800 -1.0 2.0
   29    33    48    45   0.20200  1.0 3.0
   29    33    48    49   0.15000  1.0 3.0
   29    33    48    54   0.56750  1.0 1.0
   29    33    48    54  -0.07550 -1.0 2.0
   29    33    48    54   0.20000  1.0 3.0
   33    38    39    43   2.00000 -1.0 2.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    42   7.00000 -1.0 2.0
   33    48    54    55  -0.11600  1.0 1.0
   33    48    54    55  -0.09450 -1.0 2.0
   33    48    54    55   0.21250  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    48    45   0.15000  1.0 3.0
   34    33    48    49   0.15000  1.0 3.0
   34    33    48    54   0.23400  1.0 3.0
   38    33    48    45   0.34400  1.0 1.0
   38    33    48    45   0.09450 -1.0 2.0
   38    33    48    45   0.11100  1.0 3.0
   38    33    48    49   0.15000  1.0 3.0
   38    33    48    54   1.05650  1.0 1.0
   38    33    48    54   0.15600 -1.0 2.0
   38    33    48    54   0.53150  1.0 3.0
   38    39    43    44   0.08050  1.0 3.0
   38    39   -43    45  -0.46850  1.0 1.0
   38    39   -43    45   0.09300 -1.0 2.0
   38    39   -43    45  -0.12850  1.0 3.0
   38    39    43    47  -0.48150  1.0 1.0
   38    39    43    47   0.09250 -1.0 2.0
   38    39    43    47  -0.12850  1.0 3.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    42   7.00000 -1.0 2.0
   39    43    45    46   0.23400  1.0 3.0
   39    43    45    48   0.62750  1.0 1.0
   39    43    45    48  -0.30950 -1.0 2.0
   39    43    45    48   0.27300  1.0 3.0
   39    43    45    50   3.69350  1.0 1.0
   39    43    45    50  -1.82950 -1.0 2.0
   39    43    47    52  -0.53350  1.0 1.0
   39    43    47    52  -0.78350 -1.0 2.0
   39    43    47    52   0.33750  1.0 3.0
   43    45   -48    33   3.97050  1.0 1.0
   43    45    48    49   0.15000  1.0 3.0
   43    45    48    54   0.86500  1.0 1.0
   43    45    48    54  -0.17500 -1.0 2.0
   43    45    48    54   0.20800  1.0 3.0
   43    45    50    51  -0.11600  1.0 1.0
   43    45    50    51  -0.09450 -1.0 2.0
   43    45    50    51   0.21250  1.0 3.0
   43    47    52    53   0.37050  1.0 3.0
   43    47    52    56   0.06250  1.0 1.0
   43    47    52    56  -0.01100 -1.0 2.0
   43    47    52    56   0.28050  1.0 3.0
   43    47    52    73   0.06250  1.0 1.0
   43    47    52    73  -0.01100 -1.0 2.0
   43    47    52    73   0.28050  1.0 3.0
   44    43    45    46   0.15000  1.0 3.0
   44    43    45    48   0.15000  1.0 3.0
   44    43    45    50   0.23400  1.0 3.0
   44    43    47    52   0.37050  1.0 3.0
   45    43    47    52   0.06250  1.0 1.0
   45    43    47    52  -0.01100 -1.0 2.0
   45    43    47    52   0.28050  1.0 3.0
   45    48    54    55  -0.11600  1.0 1.0
   45    48    54    55  -0.09450 -1.0 2.0
   45    48    54    55   0.21250  1.0 3.0
   46    45    48    33   0.15000  1.0 3.0
   46    45    48    49   0.15000  1.0 3.0
   46    45    48    54   0.23400  1.0 3.0
   46    45    50    51   0.19450  1.0 3.0
   48    33   -38    39   0.09700  1.0 1.0
   48    33   -38    39   0.15600 -1.0 2.0
   48    33   -38    39  -0.50800  1.0 3.0
   48    33    38    40   0.09850  1.0 1.0
   48    33    38    40   0.15250 -1.0 2.0
   48    33    38    40  -0.50650  1.0 3.0
   48    45    50    51  -0.11600  1.0 1.0
   48    45    50    51  -0.09450 -1.0 2.0
   48    45    50    51   0.21250  1.0 3.0
   49    48    54    55   0.19450  1.0 3.0
   50    45    48    33   0.86500  1.0 1.0
   50    45    48    33  -0.17500 -1.0 2.0
   50    45    48    33   0.20800  1.0 3.0
   50    45    48    49   0.23400  1.0 3.0
   50    45    48    54   3.75450  1.0 1.0
   47    43    45    46   0.23400  1.0 3.0
   47    43    45    48   0.62750  1.0 1.0
   47    43    45    48  -0.30950 -1.0 2.0
   47    43    45    48   0.27300  1.0 3.0
   47    43    45    50   3.69350  1.0 1.0
   47    43    45    50  -1.82950 -1.0 2.0
   47    52    56    57   0.23400  1.0 3.0
   47    52    56    58   0.62750  1.0 1.0
   47    52    56    58  -0.30950 -1.0 2.0
   47    52    56    58   0.27300  1.0 3.0
   47    52    56    60   1.12100  1.0 1.0
   47    52    56    60  -0.16500 -1.0 2.0
   47    52    73    67   0.62750  1.0 1.0
   47    52    73    67  -0.30950 -1.0 2.0
   47    52    73    67   0.27300  1.0 3.0
   47    52    73    74   0.23400  1.0 3.0
   47    52    73    78   1.11900  1.0 1.0
   47    52    73    78  -1.16350 -1.0 2.0
   47    52    73    78  -0.34150  1.0 3.0
   52    56    58    59   0.15000  1.0 3.0
   52    56    58    62   0.62750  1.0 1.0
   52    56    58    62  -0.30950 -1.0 2.0
   52    56    58    62   0.27300  1.0 3.0
   52    56    58    63   0.86500  1.0 1.0
   52    56    58    63  -0.17500 -1.0 2.0
   52    56    58    63   0.20800  1.0 3.0
   52    56    60    61   0.00000  1.0 1.0
   52    56    60    65  -0.43950  1.0 1.0
   52    56    60    65  -0.08100 -1.0 2.0
   52    56    60    65   0.03350  1.0 3.0
   52    73    78    81   0.37500  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    58   0.15000  1.0 3.0
   53    52    56    60   0.15000  1.0 3.0
   53    52    73    67   0.15000  1.0 3.0
   53    52    73    74   0.15000  1.0 3.0
   53    52    73    78   0.23400  1.0 3.0
   56    52    73    67   0.56750  1.0 1.0
   56    52    73    67  -0.07550 -1.0 2.0
   56    52    73    67   0.20000  1.0 3.0
   56    52    73    74   0.15000  1.0 3.0
   56    52    73    78   0.62750  1.0 1.0
   56    52    73    78  -0.30950 -1.0 2.0
   56    52    73    78   0.27300  1.0 3.0
   56    58   -62    67   0.06250  1.0 1.0
   56    58   -62    67  -0.01100 -1.0 2.0
   56    58   -62    67   0.28050  1.0 3.0
   56    58    63    64  -0.11600  1.0 1.0
   56    58    63    64  -0.09450 -1.0 2.0
   56    58    63    64   0.21250  1.0 3.0
   56    60    65    66   3.04450 -1.0 2.0
   56    60    65    69   1.49850  1.0 1.0
   56    60    65    69   1.53950 -1.0 2.0
   57    56    58    59   0.15000  1.0 3.0
   57    56    58    62   0.23400  1.0 3.0
   57    56    58    63   0.23400  1.0 3.0
   57    56    60    61   0.00000  1.0 1.0
   57    56    60    65   0.00000  1.0 1.0
   58    56    60    61   0.00000  1.0 1.0
   58    56    60    65  -0.43950  1.0 1.0
   58    56    60    65  -0.08100 -1.0 2.0
   58    56    60    65   0.03350  1.0 3.0
   58    62    67    68   0.37050  1.0 3.0
   58    62    67    73   0.06250  1.0 1.0
   58    62    67    73  -0.01100 -1.0 2.0
   58    62    67    73   0.28050  1.0 3.0
   58    62    67    75   0.06250  1.0 1.0
   58    62    67    75  -0.01100 -1.0 2.0
   58    62    67    75   0.28050  1.0 3.0
   59    58    62    67   0.37050  1.0 3.0
   59    58    63    64   0.19450  1.0 3.0
   62    58    63    64  -0.50000  1.0 1.0
   62    58    63    64  -0.73950 -1.0 2.0
   62    58    63    64   0.17150  1.0 3.0
   62    67   -73    52   0.62750  1.0 1.0
   62    67   -73    52  -0.30950 -1.0 2.0
   62    67   -73    52   0.27300  1.0 3.0
   62    67    73    74   0.23400  1.0 3.0
   62    67    73    78   1.11900  1.0 1.0
   62    67    73    78  -1.16350 -1.0 2.0
   62    67    73    78  -0.34150  1.0 3.0
   62    67    75    76   0.23400  1.0 3.0
   62    67    75    77   0.23400  1.0 3.0
   62    67    75    79   3.69350  1.0 1.0
   62    67    75    79  -1.82950 -1.0 2.0
   67    73    78    81   0.37500  1.0 3.0
   67    75    79    80  -0.11600  1.0 1.0
   67    75    79    80  -0.09450 -1.0 2.0
   67    75    79    80   0.21250  1.0 3.0
   68    67    73    52   0.15000  1.0 3.0
   68    67    73    74   0.15000  1.0 3.0
   68    67    73    78   0.23400  1.0 3.0
   68    67    75    76   0.15000  1.0 3.0
   68    67    75    77   0.15000  1.0 3.0
   68    67    75    79   0.23400  1.0 3.0
   73    52    56    57   0.15000  1.0 3.0
   73    52   -56    58   3.97050  1.0 1.0
   73    52    56    60  -0.27100  1.0 1.0
   73    52    56    60  -0.01700 -1.0 2.0
   73    52    56    60  -0.48600  1.0 3.0
   73    67    75    76   0.15000  1.0 3.0
   73    67    75    77   0.15000  1.0 3.0
   73    67    75    79   0.86500  1.0 1.0
   73    67    75    79  -0.17500 -1.0 2.0
   73    67    75    79   0.20800  1.0 3.0
   73    78    81    82   0.29800  1.0 3.0
   73    78    81    83   0.29800  1.0 3.0
   73    78    81    84   0.29800  1.0 3.0
   74    73    78    81   0.00000  1.0 1.0
   75    67    73    52   0.56750  1.0 1.0
   75    67    73    52  -0.07550 -1.0 2.0
   75    67    73    52   0.20000  1.0 3.0
   75    67    73    74   0.15000  1.0 3.0
   75    67    73    78   0.62750  1.0 1.0
   75    67    73    78  -0.30950 -1.0 2.0
   75    67    73    78   0.27300  1.0 3.0
   76    75    79    80   0.19450  1.0 3.0
   77    75    79    80   0.19450  1.0 3.0
   63    58    62    67  -0.81800  1.0 1.0
   60    56    58    59   0.15000  1.0 3.0
   60    56    58    62   1.12100  1.0 1.0
   60    56    58    62  -0.16500 -1.0 2.0
   60    56    58    63   2.76900  1.0 1.0
   60    56    58    63  -0.24350 -1.0 2.0
   60    56    58    63  -0.78250  1.0 3.0
   60    65    69    70   0.00000  1.0 1.0
   60    65    69    71   0.00000  1.0 1.0
   60    65    69    72   0.00000  1.0 1.0
   61    60    65    66   2.45000 -1.0 2.0
   61    60    65    69   2.45000 -1.0 2.0
   66    65    69    70   0.00000  1.0 1.0
   66    65    69    71   0.00000  1.0 1.0
   66    65    69    72   0.00000  1.0 1.0
   40    38    39    43  -2.26850  1.0 1.0
   40    38    39    43   3.39050 -1.0 2.0
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
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    40   1.10000 -1.0 2.0
   61    65    60    56   1.00000 -1.0 2.0
   60    69    65    66  10.50000 -1.0 2.0
   41    42    40    38   1.10000 -1.0 2.0
END
