* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    151    227     438
    1     0 S   CO3  _C1_     1    30.03731    96.24503   -17.52263
    2     1 S   O2Z  _O11     8     1.25095    67.47007    48.61923
    3     1 S   O2Z  _O12     9     1.24883   119.55550   166.45519
    4     1 S   CT   _CA1    12     1.53908    83.13830   -76.08766
    5     4 S   HC   _HA1    28     1.05972   106.52371   -83.33133
    6     4 S   NP   _N1_     2     1.47350   109.34128    32.44770
    7     4 S   CT   _CB1    15     1.54281   111.98219   155.95182
    8     6 S   H    _HN1    23     1.02145   110.23456  -149.59266
    9     6 S   H    _H1_    24     1.02071   110.21638    90.43174
   10     6 S   H    _H2_    25     1.02098   110.21890   -29.61075
   11     7 S   HC   HB11    32     1.08929   109.26512  -167.06660
   12     7 S   HC   HB12    33     1.08772   109.34450   -50.33916
   13     7 S   CT   _CG1    18     1.53934   112.63786    71.55928
   14    13 S   HC   HG11    34     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    35     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_     4     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    26     1.04724   118.98282     8.58904
   20    18 S   CT1  _CA2    13     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    29     1.08448   106.40438   -11.12153
   22    20 S   C    _C2_     3     1.54037   112.60135  -130.27230
   23    20 S   CT   _CB2    19     1.54652   109.46586   105.32505
   24    22 S   O    _O2_     5     1.23085   119.01196  -169.64989
   25    23 S   HC   HB21    21     1.08733   110.25787    59.12705
   26    23 S   HC   HB22    22     1.08755   109.66015   178.75008
   27    22 S   N    _N3_     7     1.34263   118.97450    10.45203
   28    23 S   S    _SG2    20     1.81647   112.43692   -61.22030
   29    27 S   H    _HN3    27     1.03492   120.05970     5.06895
   30    27 S   CT   _CA3    14     1.46098   124.53040  -172.10347
   31    28 S   CT   _C13    48     1.80541    98.16801  -180.00000
   32    30 S   HC   HA31    30     1.12298   109.15732    14.31073
   33    30 S   HC   HA32    31     1.12301   109.23063   127.81991
   34    31 S   HC   _H3_    85     1.09557   105.60700    37.45323
   35    30 S   CO3  _C3_     6     1.53166   113.47286  -108.98504
   36    31 S   C    _C6_    41     1.51616   109.87348   -80.01574
   37    31 S   CT   _C12    47     1.52487   110.59959   157.68140
   38    35 S   O2Z  _O31    10     1.24973   119.17393     1.13142
   39    35 S   O2Z  _O32    11     1.25025   116.29664   179.33914
   40    36 S   O    _O19    54     1.22373   125.92756    -4.67764
   41    37 S   HC   _H42    76     1.09660   112.13280   -58.07158
   42    37 S   HC   _H43    77     1.09544   110.64966  -178.07868
   43    36 S   OH   _O23    58     1.36027   111.58938   174.00851
   44    37 S   OS   _O29    64     1.42237   109.80965    63.54995
   45    43 S   HO   _H47    80     0.98126   115.23380  -178.84818
   46    44 S   P1   _P33    67     1.61542   118.32136  -149.99809
   47    46 S   O2Z  _O21    56     1.50111   115.81100   179.98022
   48    46 S   OS   _O27    62     1.61747   104.00101   -52.84099
   49    46 S   OS   _O30    65     1.61673   102.82643    54.29870
   50    48 S   HO   _H51    84     0.98089   118.95929    52.36981
   51    49 S   P1   _P32    66     1.61686   131.01073  -173.46073
   52    51 S   O2Z  _O20    55     1.50060   114.22305   -60.04109
   53    51 S   OS   _O26    61     1.61767   103.25526    64.76014
   54    51 S   OS   _O28    63     1.61813   104.54338   173.74047
   55    53 S   HO   _H50    83     0.98113   118.91371   -64.70081
   56    54 S   CT   _C11    46     1.41796   119.98917   -54.09554
   57    56 S   HC   _H40    74     1.09408   108.74909   -59.42537
   58    56 S   HC   _H41    75     1.09393   108.77529    59.36447
   59    56 S   CT   _C9_    44     1.52277   108.99058   179.96044
   60    59 S   HC   _H38    72     1.09873   109.34026    64.89190
   61    59 S   CT   _C7_    42     1.52510   112.97185   -60.46844
   62    61 S   HC   _H36    70     1.09491   114.79628    33.12507
   63    61 S   CT   _C8_    43     1.51553   102.26902   -90.15037
   64    61 S   OH   _O24    59     1.42758   108.80298   154.04003
   65    63 S   HC   _H37    71     1.09681   110.26012    80.60965
   66    64 S   HO   _H48    81     0.96856   106.42378   -68.94131
   67    72 S   CO   _C10    45     1.44046   108.74873   114.29227
   68    63 S   OH   _O25    60     1.41296   113.02114  -157.44194
   69    67 S   HC   _H39    73     1.11498   108.79460   104.14914
   70    68 S   HO   _H49    82     0.97320   107.26826   180.00000
   71    67 S   N*   _N17    52     1.46125   109.73429  -140.60875
   72    59 S   OS   _O22    57     1.44629   108.35422  -178.18113
   73    71 S   CRAB _C15    37     1.36908   126.07349  -147.11199
   74    71 S   C56A _C4_    39     1.36606   126.83359    32.63899
   75    73 S   HA   _H35    69     1.08191   122.27635    -0.15323
   76    74 S   C56B _C16    38     1.38569   105.18693  -179.78878
   77    74 S   NB   _N14    49     1.34139   127.57395     0.14935
   78    77 S   CQ   _C14    36     1.35142   110.42254  -179.98022
   79    76 S   CA   _C5_    40     1.39107   116.87629   180.00000
   80    73 S   NNA  _N16    51     1.31652   112.17044   179.79252
   81    78 S   HA   _H34    68     1.08530   115.64463  -179.98022
   82    78 S   NB   _N15    50     1.35407   128.84512     0.02798
   83    79 S   NND  _N18    53     1.40566   120.67231   180.00000
   84    83 S   H    _H45    78     1.00222   119.47477    -3.12343
   85    83 S   H    _H46    79     1.00324   119.39775  -176.84291
  12   5   4  12   8   7  11   2   1   1   5   4   7   4   3   7
   3  10   4  11   7  11   9   3   3   2   7   9   4   5  10   4
   3   7   2   7   9   1   1   2   3   2   1   6   1   8   4   3
   7   1   8   4   3   8   1  10   5   4  12   6  11   7  11   5
   6   1  11   4   4   1   9   2   6   9   2   8   5   4   6   2
   1   3   2   1   1
    6     2     3     4     7    13     8     9    10     5    11    12  
    3     4     7     5     6  
    4     7     5     6  
    7    16    13     8     9    10     5    11    12    14    15     6  
   11    12     6     7     8     9    10    13  
    7    13     8     9    10    11    12  
   16    17    13     8     9    10    11    12    14    15    18  
    9    10  
   10  
    0  
   12    14    15    13    16  
   14    15    13    16  
   19    14    15    16    17    18    20  
   15    16    17    18  
   16    17    18  
   17    23    19    21    18    20    22  
   19    18    20  
   24    27    20    23    28    25    26    19    21    22  
   21    20    22    23  
   30    23    28    25    26    29    21    31    22    24    27  
   22    23    24    25    26    27    28  
   24    35    27    30    23    28    25    26    29    32    33  
   28    25    26    36    37    31    34    24    27  
   27    30    29  
   26    31    28  
   31    28  
   38    39    30    29    32    33    35  
   36    37    31    40    43    44    41    42    34  
   32    33    30    35  
   32    33    35    38    39  
   40    43    44    46    41    42    45    34    36    37  
   33    35    38    39  
   35    38    39  
   36    37    40    41    42    43    44  
   38    39  
   37    40    43    44    41    42    45  
   40    47    43    48    44    49    46    41    42  
   39  
    0  
   43    45  
   42    44    46  
   44    46  
   45  
   49    51    46    50    47    48  
    0  
   50    47    48    49    51    52    53    54  
   48    49    51    50  
   49    51    50  
   51    55    50    52    53    54    56  
    0  
   57    58    55    52    53    54    56    59  
   53    54    55    56  
   54    55    56  
   60    57    58    55    56    59    61    72  
    0  
   72    64    62    60    57    58    59    61    63    67  
   58    59    60    61    72  
   59    60    61    72  
   67    71    72    64    68    62    65    60    69    66    61    63  
   61    62    63    64    67    72  
   63    67    71    72    64    68    62    65    69    66    70  
   65    66    63    64    67    68    72  
   67    71    72    64    68    65    69    66    70    73    74  
   68    65    66    67    72  
   69    70    67    68    71    72  
    0  
   77    80    71    72    68    75    69    70    73    74    76  
   69    70    71    72  
   71    72    73    74  
    0  
   72    75    73    74    76    77    78    79    80  
   73    74  
   76    74    79    77    80    75  
   79    77    82    80    83    81    75    76    78  
   76    80  
   79    77    82    80    83    84    85    78  
   82    80    81    78    79  
   79    82    83    81  
   82    80    83    81    84    85  
   83    82  
   82  
   83    84    85  
   84    85  
   85  
    0  
NBON
    1   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    2   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    3   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    4   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    5   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    6   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    7   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
    8   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    9   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   10   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   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   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   24   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   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   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   29   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   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   3.7500   0.1050   0.520000   2.1120   1.8750   0.001000000  -0.126889456
   37   3.5000   0.0660   0.152900   1.9750   1.7500   0.005000000  -0.741685710
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.440000   1.9750   1.7500   0.001000000  -0.126889456
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.0000   0.1700  -0.530000   1.7660   1.5600   0.021068034  -0.322181743
   44   2.8500   0.1400  -0.461100   1.5900   1.4000   0.020110767  -0.896042159
   45   0.5000   0.0300   0.450000   0.9960   0.8600   0.030040813  -0.651083722
   46   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   48   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   49   2.8500   0.1400  -0.376400   1.5900   1.4000   0.020110767  -0.896042159
   50   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   52   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   53   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   54   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   55   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   56   3.5000   0.0660   0.152900   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   64   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5000   0.0660   0.450000   1.9750   1.7500   0.005000000  -0.741685710
   68   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   69   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.2500   0.1700  -0.500000   1.8000   1.6000   0.001000000  -0.511443539
   72   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.5000   0.0800   0.200000   2.0020   1.7750   0.001000000  -0.843144165
   74   3.5000   0.0800   0.380000   2.5000   1.7750   0.001000000  -0.843144165
   75   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5000   0.0800   0.150000   2.5000   1.7750   0.001000000  -0.843144165
   77   3.2500   0.1700  -0.550000   1.8000   1.6000   0.001000000  -0.511443539
   78   3.5000   0.0800   0.220000   2.0020   1.7750   0.001000000  -0.843144165
   79   3.5000   0.0800   0.440000   2.0020   1.7750   0.001000000  -0.843144165
   80   3.2500   0.1700  -0.490000   1.8000   1.6000   0.001000000  -0.511443539
   81   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   82   3.2500   0.1700  -0.530000   1.8000   1.6000   0.001000000  -0.511443539
   83   3.2500   0.1700  -0.810000   1.8650   1.6500   0.051222218  -2.220205820
   84   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
   85   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   656.000  1.250
    1     3   656.000  1.250
    1     4   317.000  1.522
    6     4   367.000  1.471
    6     8   434.000  1.010
    6     9   434.000  1.010
    6    10   434.000  1.010
   22    24   570.000  1.229
   22    27   490.000  1.335
   22    20   317.000  1.522
   18    20   337.000  1.449
   18    16   490.000  1.335
   18    19   434.000  1.010
   35    38   656.000  1.250
   35    39   656.000  1.250
   35    30   317.000  1.522
   27    30   337.000  1.449
   27    29   434.000  1.010
    4     7   268.000  1.529
    4     5   340.000  1.090
   20    23   268.000  1.529
   20    21   340.000  1.090
   30    32   340.000  1.090
   30    33   340.000  1.090
    7    13   268.000  1.529
    7    11   340.000  1.090
    7    12   340.000  1.090
   16    17   570.000  1.229
   16    13   317.000  1.522
   13    14   340.000  1.090
   13    15   340.000  1.090
   23    28   222.000  1.810
   23    25   340.000  1.090
   23    26   340.000  1.090
   28    31   222.000  1.810
   78    77   502.000  1.324
   78    82   502.000  1.324
   78    81   367.000  1.080
   73    80   529.000  1.304
   73    71   440.000  1.371
   73    75   367.000  1.080
   76    74   447.000  1.419
   76    79   469.000  1.404
   76    80   414.000  1.391
   74    77   461.000  1.354
   74    71   436.000  1.374
   79    82   483.000  1.339
   79    83   481.000  1.340
   36    31   317.000  1.522
   36    40   570.000  1.229
   36    43   450.000  1.364
   61    63   268.000  1.529
   61    59   268.000  1.529
   61    64   320.000  1.410
   61    62   340.000  1.090
   63    67   250.000  1.527
   63    68   320.000  1.410
   63    65   340.000  1.090
   59    56   268.000  1.529
   59    72   320.000  1.410
   59    60   340.000  1.090
   67    71   275.000  1.479
   67    72   320.000  1.380
   67    69   340.000  1.090
   56    54   320.000  1.410
   56    57   340.000  1.090
   56    58   340.000  1.090
   37    31   268.000  1.529
   37    44   320.000  1.410
   37    41   340.000  1.090
   37    42   340.000  1.090
   31    34   340.000  1.090
   83    84   434.000  1.010
   83    85   434.000  1.010
   52    51   675.000  1.490
   47    46   675.000  1.490
   43    45   553.000  0.945
   64    66   553.000  0.945
   68    70   553.000  0.945
   53    51   405.000  1.623
   53    55   553.000  0.945
   48    46   405.000  1.623
   48    50   553.000  0.945
   54    51   405.000  1.623
   44    46   405.000  1.623
   49    51   405.000  1.623
   49    46   405.000  1.623
THET
    1     4     6    80.00000  109.26000
    1     4     7    70.00000  109.69300
    1     4     5    35.00000  109.50000
    6     4     7    80.00000  111.20000
    6     4     5    35.00000  109.50000
   22    27    30    50.00000  121.90000
   22    27    29    35.00000  119.80000
   22    20    18    63.00000  110.10000
   22    20    23    63.00000  111.10000
   22    20    21    35.00000  109.50000
   18    20    23    80.00000  109.70000
   18    20    21    35.00000  109.50000
   18    16    17    80.00000  122.90000
   18    16    13    70.00000  116.60000
   35    30    27    63.00000  110.10000
   35    30    32    35.00000  109.50000
   35    30    33    35.00000  109.50000
   27    22    24    80.00000  122.90000
   27    30    32    35.00000  109.50000
   27    30    33    35.00000  109.50000
    3     1     2    80.00000  126.00000
   39    35    38    80.00000  126.00000
    4     1     2    70.00000  117.00000
    4     1     3    70.00000  117.00000
    4     7    13    58.35000  112.70000
    4     7    11    37.50000  110.70000
    4     7    12    37.50000  110.70000
   20    22    24    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    23    28    75.00000  108.68000
   20    23    25    37.50000  110.70000
   20    23    26    37.50000  110.70000
   30    35    38    70.00000  117.00000
   30    35    39    70.00000  117.00000
    7    13    16    63.00000  111.10000
    7    13    14    37.50000  110.70000
    7    13    15    37.50000  110.70000
   16    18    20    50.00000  121.90000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   13    16    17    80.00000  120.40000
   23    28    31    62.00000   98.90000
   28    31    36    70.00000  112.33000
   28    31    37    75.00000  111.63000
   28    31    34    35.00000  109.50000
   25    23    28    35.00000  109.50000
   26    23    28    35.00000  109.50000
   26    23    25    33.00000  107.80000
    8     6     4    35.00000  109.50000
    9     6     4    35.00000  109.50000
    9     6     8    35.00000  109.50000
   10     6     4    35.00000  109.50000
   10     6     8    35.00000  109.50000
   10     6     9    35.00000  109.50000
   19    18    20    38.00000  118.40000
   19    18    16    35.00000  119.80000
   29    27    30    38.00000  118.40000
    5     4     7    37.50000  110.70000
   21    20    23    37.50000  110.70000
   33    30    32    33.00000  107.80000
   11     7    13    37.50000  110.70000
   12     7    13    37.50000  110.70000
   12     7    11    33.00000  107.80000
   15    13    14    33.00000  107.80000
   78    77    74    70.00000  111.00000
   78    82    79    70.00000  118.60000
   73    80    76    70.00000  103.80000
   73    71    74    70.00000  105.40000
   73    71    67    70.00000  128.80000
   76    74    77    70.00000  127.70000
   76    74    71    70.00000  106.20000
   76    79    82    70.00000  117.30000
   76    79    83    70.00000  123.50000
   74    71    67    70.00000  125.80000
   79    76    74    85.00000  116.20000
   79    83    84    35.00000  120.00000
   79    83    85    35.00000  120.00000
   36    31    37    63.00000  111.10000
   36    31    34    35.00000  109.50000
   36    43    45    35.00000  113.00000
   61    63    67    75.00000  109.43000
   61    63    68    50.00000  109.50000
   61    63    65    37.50000  110.70000
   61    59    56    58.35000  112.70000
   61    59    72    50.00000  109.50000
   61    59    60    37.50000  110.70000
   61    64    66    55.00000  108.50000
   63    67    71    75.00000  107.44000
   63    67    72    90.00000  108.56700
   63    67    69    45.00000  112.01100
   63    68    70    55.00000  108.50000
   59    61    63    58.35000  112.70000
   59    56    54    50.00000  109.50000
   59    56    57    37.50000  110.70000
   59    56    58    37.50000  110.70000
   59    72    67    60.00000  109.50000
   56    54    51    75.00000  119.24600
   37    31    34    37.50000  110.70000
   37    44    46    75.00000  119.24600
   82    78    77    70.00000  129.10000
   80    76    74    70.00000  110.40000
   80    76    79    70.00000  132.40000
   71    73    80    70.00000  113.90000
   71    74    77    70.00000  126.20000
   83    79    82    70.00000  119.30000
   40    36    31    80.00000  120.40000
   52    51    53   100.00000  115.86100
   52    51    54   100.00000  115.86100
   52    51    49   100.00000  115.86100
   47    46    48   100.00000  115.86100
   47    46    44   100.00000  115.86100
   47    46    49   100.00000  115.86100
   72    59    56    50.00000  109.50000
   72    67    71   105.00000  106.22000
   43    36    31    70.00000  108.00000
   43    36    40   100.00000  123.32000
   64    61    63    50.00000  109.50000
   64    61    59    50.00000  109.50000
   68    63    67    90.00000  111.58700
   53    51    54   120.00000  102.38000
   53    51    49   120.00000  102.38000
   48    46    44   120.00000  102.38000
   48    46    49   120.00000  102.38000
   54    51    49   120.00000  102.38000
   44    37    31    50.00000  109.50000
   44    46    49   120.00000  102.38000
   46    49    51    60.00000  126.03000
   81    78    77    35.00000  115.45000
   81    78    82    35.00000  115.45000
   75    73    80    35.00000  123.05000
   75    73    71    35.00000  123.05000
   62    61    63    37.50000  110.70000
   62    61    59    37.50000  110.70000
   62    61    64    35.00000  109.50000
   65    63    67    45.00000  108.72000
   65    63    68    35.00000  109.50000
   60    59    56    37.50000  110.70000
   60    59    72    35.00000  109.50000
   69    67    71    55.00000  103.44000
   69    67    72    35.00000  109.50000
   57    56    54    35.00000  109.50000
   58    56    54    35.00000  109.50000
   58    56    57    33.00000  107.80000
   41    37    31    37.50000  110.70000
   41    37    44    35.00000  109.50000
   42    37    31    37.50000  110.70000
   42    37    44    35.00000  109.50000
   42    37    41    33.00000  107.80000
   85    83    84    35.00000  120.00000
   55    53    51    50.00000  113.86100
   50    48    46    50.00000  113.86100
PHI
    1     4     7    13  -1.63150  1.0 1.0
    1     4     7    13  -0.43550 -1.0 2.0
    1     4     7    13   0.24500  1.0 3.0
    1     4     7    11  -0.11250  1.0 3.0
    1     4     7    12  -0.11250  1.0 3.0
    6     4     7    13   1.36600  1.0 1.0
    6     4     7    13  -0.11450 -1.0 2.0
    6     4     7    13   0.24250  1.0 3.0
    6     4     7    11   0.19200  1.0 3.0
    6     4     7    12   0.19200  1.0 3.0
   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
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    33   0.00000  1.0 1.0
   22    20    23    28  -2.17200  1.0 1.0
   22    20    23    28  -0.85700 -1.0 2.0
   22    20    23    25  -0.03800  1.0 3.0
   22    20    23    26  -0.03800  1.0 3.0
   18    20    23    28   0.71400  1.0 1.0
   18    20    23    28   0.04300 -1.0 2.0
   18    20    23    28   0.01450  1.0 3.0
   18    20    23    25   0.23200  1.0 3.0
   18    20    23    26   0.23200  1.0 3.0
   18    16    13     7   1.39750  1.0 1.0
   18    16    13     7  -0.07950 -1.0 2.0
   18    16    13     7  -0.18750  1.0 3.0
   18    16    13    14   0.00000  1.0 1.0
   18    16    13    15   0.00000  1.0 1.0
   24    22    27    30   3.04450 -1.0 2.0
   24    22    27    29   2.45000 -1.0 2.0
   24    22    20    18   0.00000  1.0 1.0
   24    22    20    23   0.00000  1.0 1.0
   24    22    20    21   0.00000  1.0 1.0
   27    22    20    18   0.37150  1.0 1.0
   27    22    20    18   1.25400 -1.0 2.0
   27    22    20    18  -0.40250  1.0 3.0
   27    22    20    23   0.93250  1.0 1.0
   27    22    20    23   0.04450 -1.0 2.0
   27    22    20    23   0.17550  1.0 3.0
   27    22    20    21   0.00000  1.0 1.0
    2     1     4     6   0.30150 -1.0 2.0
    2     1     4     7   0.41150 -1.0 2.0
    2     1     4     5   0.00000  1.0 1.0
    3     1     4     6   0.30150 -1.0 2.0
    3     1     4     7   0.41150 -1.0 2.0
    3     1     4     5   0.00000  1.0 1.0
   38    35    30    27   0.00000  1.0 1.0
   38    35    30    32   0.00000  1.0 1.0
   38    35    30    33   0.00000  1.0 1.0
   39    35    30    27   0.00000  1.0 1.0
   39    35    30    32   0.00000  1.0 1.0
   39    35    30    33   0.00000  1.0 1.0
    4     7    13    16  -0.95700  1.0 1.0
    4     7    13    16  -0.18200 -1.0 2.0
    4     7    13    16   0.29450  1.0 3.0
    4     7    13    14   0.15000  1.0 3.0
    4     7    13    15   0.15000  1.0 3.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    22    27    29   2.45000 -1.0 2.0
   20    18    16    17   3.04450 -1.0 2.0
   20    18    16    13   1.15000  1.0 1.0
   20    18    16    13   3.04450 -1.0 2.0
   20    23    28    31   0.01700  1.0 1.0
   20    23    28    31  -0.23550 -1.0 2.0
   20    23    28    31   0.21350  1.0 3.0
   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    23   0.25950  1.0 1.0
   16    18    20    23   0.43850 -1.0 2.0
   16    18    20    23   2.61650  1.0 3.0
   16    18    20    21   0.00000  1.0 1.0
   17    16    13     7   0.30150 -1.0 2.0
   17    16    13    14   0.00000  1.0 1.0
   17    16    13    15   0.00000  1.0 1.0
   23    28    31    36   0.01700  1.0 1.0
   23    28    31    36  -0.23550 -1.0 2.0
   23    28    31    36   0.21350  1.0 3.0
   23    28    31    37   0.01700  1.0 1.0
   23    28    31    37  -0.23550 -1.0 2.0
   23    28    31    37   0.21350  1.0 3.0
   23    28    31    34   0.32350  1.0 3.0
   25    23    28    31   0.32350  1.0 3.0
   26    23    28    31   0.32350  1.0 3.0
    8     6     4     1   0.17350  1.0 3.0
    8     6     4     7   0.17350  1.0 3.0
    8     6     4     5   0.13050  1.0 3.0
    9     6     4     1   0.17350  1.0 3.0
    9     6     4     7   0.17350  1.0 3.0
    9     6     4     5   0.13050  1.0 3.0
   10     6     4     1   0.17350  1.0 3.0
   10     6     4     7   0.17350  1.0 3.0
   10     6     4     5   0.13050  1.0 3.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    23   0.00000  1.0 1.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    16    17   2.45000 -1.0 2.0
   19    18    16    13   2.45000 -1.0 2.0
   29    27    30    35   0.00000  1.0 1.0
   29    27    30    32   0.00000  1.0 1.0
   29    27    30    33   0.00000  1.0 1.0
    5     4     7    13   0.15000  1.0 3.0
    5     4     7    11   0.15000  1.0 3.0
    5     4     7    12   0.15000  1.0 3.0
   21    20    23    28   0.15000  1.0 3.0
   21    20    23    25   0.15000  1.0 3.0
   21    20    23    26   0.15000  1.0 3.0
   11     7    13    16  -0.11250  1.0 3.0
   11     7    13    14   0.15000  1.0 3.0
   11     7    13    15   0.15000  1.0 3.0
   12     7    13    16  -0.11250  1.0 3.0
   12     7    13    14   0.15000  1.0 3.0
   12     7    13    15   0.15000  1.0 3.0
   76    74    77    78   3.62500 -1.0 2.0
   76    74   -71    73   0.70250  1.0 1.0
   76    74   -71    73   1.56150 -1.0 2.0
   76    74    71    67   0.81400  1.0 1.0
   76    74    71    67   1.55550 -1.0 2.0
   76    79   -82    78   3.62500 -1.0 2.0
   76    79    83    84   0.70000 -1.0 2.0
   76    79    83    85   0.70000 -1.0 2.0
   74    76    79    82   3.62500 -1.0 2.0
   74    76    79    83   3.62500 -1.0 2.0
   74    76   -80    73   3.62500 -1.0 2.0
   79    76    74    77   3.62500 -1.0 2.0
   79    76    74    71   3.00000 -1.0 2.0
   79    76    80    73   3.62500 -1.0 2.0
   61    63    67    71  -0.64600  1.0 1.0
   61    63    67    71   0.58400 -1.0 2.0
   61    63   -67    72   0.62750  1.0 1.0
   61    63   -67    72  -0.30950 -1.0 2.0
   61    63   -67    72   0.27300  1.0 3.0
   61    63    67    69   0.15000  1.0 3.0
   61    63    68    70  -0.11600  1.0 1.0
   61    63    68    70  -0.09450 -1.0 2.0
   61    63    68    70   0.21250  1.0 3.0
   61    59    56    54   0.62750  1.0 1.0
   61    59    56    54  -0.30950 -1.0 2.0
   61    59    56    54   0.27300  1.0 3.0
   61    59    56    57   0.15000  1.0 3.0
   61    59    56    58   0.15000  1.0 3.0
   61    59   -72    67   0.06250  1.0 1.0
   61    59   -72    67  -0.01100 -1.0 2.0
   61    59   -72    67   0.28050  1.0 3.0
   63    61    59    56   0.56750  1.0 1.0
   63    61    59    56  -0.07550 -1.0 2.0
   63    61    59    56   0.20000  1.0 3.0
   63    61   -59    72   0.62750  1.0 1.0
   63    61   -59    72  -0.30950 -1.0 2.0
   63    61   -59    72   0.27300  1.0 3.0
   63    61    59    60   0.15000  1.0 3.0
   63    61    64    66  -0.11600  1.0 1.0
   63    61    64    66  -0.09450 -1.0 2.0
   63    61    64    66   0.21250  1.0 3.0
   63    67    71    73   1.10250  1.0 1.0
   63    67    71    73   0.01650 -1.0 2.0
   63    67    71    73   0.39100  1.0 3.0
   63    67    71    74   1.10250  1.0 1.0
   63    67    71    74   0.01650 -1.0 2.0
   63    67    71    74   0.39100  1.0 3.0
   63    67   -72    59   0.06250  1.0 1.0
   63    67   -72    59  -0.01100 -1.0 2.0
   63    67   -72    59   0.28050  1.0 3.0
   59    61   -63    67   3.97050  1.0 1.0
   59    61    63    68   0.86500  1.0 1.0
   59    61    63    68  -0.17500 -1.0 2.0
   59    61    63    68   0.20800  1.0 3.0
   59    61    63    65   0.15000  1.0 3.0
   59    61    64    66  -0.11600  1.0 1.0
   59    61    64    66  -0.09450 -1.0 2.0
   59    61    64    66   0.21250  1.0 3.0
   59    56    54    51  -2.65550  1.0 1.0
   59    56    54    51  -0.22350 -1.0 2.0
   59    56    54    51   0.24150  1.0 3.0
   67    63    68    70  -0.11600  1.0 1.0
   67    63    68    70  -0.09450 -1.0 2.0
   67    63    68    70   0.21250  1.0 3.0
   56    59    72    67   0.06250  1.0 1.0
   56    59    72    67  -0.01100 -1.0 2.0
   56    59    72    67   0.28050  1.0 3.0
   56    54    51    52   0.00000  1.0 1.0
   56    54    51    53   0.91800  1.0 1.0
   56    54    51    53   0.22900 -1.0 2.0
   56    54    51    53   0.32050  1.0 3.0
   56    54    51    49   0.91800  1.0 1.0
   56    54    51    49   0.22900 -1.0 2.0
   56    54    51    49   0.32050  1.0 3.0
   37    44    46    47   0.00000  1.0 1.0
   37    44    46    48   0.91800  1.0 1.0
   37    44    46    48   0.22900 -1.0 2.0
   37    44    46    48   0.32050  1.0 3.0
   37    44    46    49   0.91800  1.0 1.0
   37    44    46    49   0.22900 -1.0 2.0
   37    44    46    49   0.32050  1.0 3.0
   31    36    43    45   1.50000  1.0 1.0
   31    36    43    45   2.45000 -1.0 2.0
   31    37    44    46  -2.65550  1.0 1.0
   31    37    44    46  -0.22350 -1.0 2.0
   31    37    44    46   0.24150  1.0 3.0
   77    78   -82    79   3.62500 -1.0 2.0
   77    74    71    73   3.62500 -1.0 2.0
   77    74    71    67   3.62500 -1.0 2.0
   82    78   -77    74   3.62500 -1.0 2.0
   82    79    83    84   0.70000 -1.0 2.0
   82    79    83    85   0.70000 -1.0 2.0
   80    73   -71    74   3.62500 -1.0 2.0
   80    73    71    67   3.62500 -1.0 2.0
   80    76    74    77   3.62500 -1.0 2.0
   80    76   -74    71   3.62500 -1.0 2.0
   80    76    79    82   3.62500 -1.0 2.0
   80    76    79    83   3.62500 -1.0 2.0
   71    73   -80    76   3.62500 -1.0 2.0
   71    74    77    78   3.62500 -1.0 2.0
   71    67    72    59  -2.37750  1.0 1.0
   71    67    72    59  -0.08150 -1.0 2.0
   71    67    72    59   0.59000  1.0 3.0
   83    79    82    78   3.62500 -1.0 2.0
   40    36    31    28   0.30150 -1.0 2.0
   40    36    31    37   0.30150 -1.0 2.0
   40    36    31    34   0.00000  1.0 1.0
   40    36    43    45   0.92200  1.0 1.0
   40    36    43    45   3.74100 -1.0 2.0
   72    59    56    54   1.11900  1.0 1.0
   72    59    56    54  -1.16350 -1.0 2.0
   72    59    56    54  -0.34150  1.0 3.0
   72    59    56    57   0.23400  1.0 3.0
   72    59    56    58   0.23400  1.0 3.0
   72    67    71    73   0.10350  1.0 1.0
   72    67    71    73  -0.15350 -1.0 2.0
   72    67    71    74   0.10350  1.0 1.0
   72    67    71    74  -0.15350 -1.0 2.0
   43    36    31    28   0.40000  1.0 3.0
   43    36    31    37   0.50000  1.0 1.0
   43    36    31    37   0.27300 -1.0 2.0
   43    36    31    37   0.22500  1.0 3.0
   43    36    31    34   0.00000  1.0 1.0
   64    61    63    67   0.86500  1.0 1.0
   64    61    63    67  -0.17500 -1.0 2.0
   64    61    63    67   0.20800  1.0 3.0
   64    61    63    68   3.75450  1.0 1.0
   64    61    63    65   0.23400  1.0 3.0
   64    61    59    56   0.86500  1.0 1.0
   64    61    59    56  -0.17500 -1.0 2.0
   64    61    59    56   0.20800  1.0 3.0
   64    61    59    72   3.69350  1.0 1.0
   64    61    59    72  -1.82950 -1.0 2.0
   64    61    59    60   0.23400  1.0 3.0
   68    63    67    71   2.76900  1.0 1.0
   68    63    67    71  -0.24350 -1.0 2.0
   68    63    67    71  -0.78250  1.0 3.0
   68    63    67    72   3.69350  1.0 1.0
   68    63    67    72  -1.82950 -1.0 2.0
   68    63    67    69   0.23400  1.0 3.0
   44    37    31    28   0.56750  1.0 1.0
   44    37    31    28  -0.07550 -1.0 2.0
   44    37    31    28   0.20000  1.0 3.0
   44    37    31    36  -0.09450  1.0 1.0
   44    37    31    36  -1.12950 -1.0 2.0
   44    37    31    36   0.54000  1.0 3.0
   44    37    31    34   0.23400  1.0 3.0
   51    49    46    47   0.50000  1.0 3.0
   51    49    46    48   0.88300  1.0 1.0
   51    49    46    48   0.16450 -1.0 2.0
   51    49    46    48   0.32850  1.0 3.0
   51    49    46    44   0.88300  1.0 1.0
   51    49    46    44   0.16450 -1.0 2.0
   51    49    46    44   0.32850  1.0 3.0
   46    49    51    52   0.50000  1.0 3.0
   46    49    51    53   0.88300  1.0 1.0
   46    49    51    53   0.16450 -1.0 2.0
   46    49    51    53   0.32850  1.0 3.0
   46    49    51    54   0.88300  1.0 1.0
   46    49    51    54   0.16450 -1.0 2.0
   46    49    51    54   0.32850  1.0 3.0
   81    78    77    74   3.62500 -1.0 2.0
   81    78    82    79   3.62500 -1.0 2.0
   75    73    80    76   3.62500 -1.0 2.0
   75    73    71    74   3.62500 -1.0 2.0
   75    73    71    67   3.62500 -1.0 2.0
   62    61    63    67   0.15000  1.0 3.0
   62    61    63    68   0.23400  1.0 3.0
   62    61    63    65   0.15000  1.0 3.0
   62    61    59    56   0.15000  1.0 3.0
   62    61    59    72   0.23400  1.0 3.0
   62    61    59    60   0.15000  1.0 3.0
   62    61    64    66   0.19450  1.0 3.0
   65    63    67    71   0.15000  1.0 3.0
   65    63    67    72   0.23400  1.0 3.0
   65    63    67    69   0.15000  1.0 3.0
   65    63    68    70   0.19450  1.0 3.0
   60    59    56    54   0.23400  1.0 3.0
   60    59    56    57   0.15000  1.0 3.0
   60    59    56    58   0.15000  1.0 3.0
   60    59    72    67   0.37050  1.0 3.0
   69    67    71    73   0.00000  1.0 1.0
   69    67    71    74   0.00000  1.0 1.0
   69    67    72    59   0.37050  1.0 3.0
   57    56    54    51   0.03000  1.0 3.0
   58    56    54    51   0.03000  1.0 3.0
   41    37    31    28   0.15000  1.0 3.0
   41    37    31    36  -0.11250  1.0 3.0
   41    37    31    34   0.15000  1.0 3.0
   41    37    44    46   0.03000  1.0 3.0
   42    37    31    28   0.15000  1.0 3.0
   42    37    31    36  -0.11250  1.0 3.0
   42    37    31    34   0.15000  1.0 3.0
   42    37    44    46   0.03000  1.0 3.0
   55    53    51    52   0.00000  1.0 1.0
   55    53    51    54  -0.22900  1.0 1.0
   55    53    51    54   0.09450 -1.0 2.0
   55    53    51    54  -0.07800  1.0 3.0
   55    53    51    49  -0.22900  1.0 1.0
   55    53    51    49   0.09450 -1.0 2.0
   55    53    51    49  -0.07800  1.0 3.0
   50    48    46    47   0.00000  1.0 1.0
   50    48    46    44  -0.22900  1.0 1.0
   50    48    46    44   0.09450 -1.0 2.0
   50    48    46    44  -0.07800  1.0 3.0
   50    48    46    49  -0.22900  1.0 1.0
   50    48    46    49   0.09450 -1.0 2.0
   50    48    46    49  -0.07800  1.0 3.0
IPHI
    3     4     1     2  10.50000 -1.0 2.0
   27    20    22    24  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   39    30    35    38  10.50000 -1.0 2.0
   29    22    27    30   1.00000 -1.0 2.0
   18    13    16    17  10.50000 -1.0 2.0
   82    81    78    77   1.10000 -1.0 2.0
   71    75    73    80   1.10000 -1.0 2.0
   79    80    76    74   4.00000 -1.0 2.0
   77    71    74    76   4.00000 -1.0 2.0
   82    83    79    76   4.00000 -1.0 2.0
   31    43    36    40  10.50000 -1.0 2.0
   74    67    71    73   4.00000 -1.0 2.0
   85    79    83    84   1.00000 -1.0 2.0
END
