* LIGAND DATABASE FILE (OPLS2005)
*
001      51    51     86    132     252
    1     0 S   NP   _N1_     1    29.09916    96.46519   -21.86038
    2     1 S   H    _HN1     2     1.02824    76.32594   -18.37803
    3     1 S   H    _H1_     3     1.02972    35.06564   133.16366
    4     1 S   H    _H2_     4     1.02783   103.22193  -124.43486
    5     1 S   CT   _CA1     5     1.50645   138.13431    88.45933
    6     5 S   HC   _HA1     6     1.09643   104.45695    90.02236
    7     5 S   CO3  _C1_     7     1.54597   110.97600   -25.64842
    8     7 S   O2Z  _O11     8     1.26019   116.82759  -130.35301
    9     7 S   O2Z  _O12     9     1.26627   113.77406    48.78094
   10     5 S   CT   _CB1    10     1.53147   106.87019  -153.63932
   11    10 S   HC   HB11    11     1.09840   110.28673   -37.84913
   12    10 S   HC   HB12    12     1.09768   109.91599    78.79594
   13    10 S   CT   _CG1    13     1.53008   112.45579  -158.32236
   14    13 S   HC   HG11    14     1.09319   110.86029   -57.57780
   15    13 S   HC   HG12    15     1.09650   109.71243    61.52241
   16    13 S   C    _CD1    16     1.51725   112.16270  -177.34598
   17    16 S   O    _OE1    17     1.22775   123.14970    12.42926
   18    16 S   N    _N2_    18     1.38637   111.95348  -168.74548
   19    18 S   H    _HN2    19     1.01719   118.99908     5.23270
   20    18 S   CT1  _CA2    20     1.46183   123.16543  -178.69329
   21    20 S   HC   _HA2    21     1.09738   109.25136     2.53706
   22    20 S   C    _C2_    22     1.53477   108.96367  -112.98895
   23    22 S   O    _O2_    23     1.23075   122.18792  -148.87795
   24    20 S   CT   _CB2    32     1.53382   111.66734   124.17098
   25    24 S   HC   HB21    33     1.09482   109.96833    60.68770
   26    24 S   HC   HB22    34     1.09553   110.25989   178.41021
   27    22 S   N    _N3_    24     1.38327   113.74000    38.87722
   28    27 S   H    _HN3    25     1.01592   119.57295    -4.83282
   29    24 S   S    _SG2    35     1.83088   111.61848   -62.77762
   30    27 S   CT   _CA3    26     1.45277   123.14013   176.84942
   31    30 S   HC   HA31    27     1.09558   107.69185   -59.02961
   32    30 S   HC   HA32    28     1.09555   107.75648    57.34796
   33    29 S   S    _S1_    36     2.05849   102.90140   133.75416
   34    30 S   CO3  _C3_    29     1.52951   114.17125   179.11996
   35    34 S   O2Z  _O31    30     1.26371   116.09913    -2.63121
   36    34 S   O2Z  _O32    31     1.26450   114.39817   177.36218
   37    33 S   CA   _C9_    37     1.78485   101.44277   -84.36497
   38    37 S   CA   _C4_    38     1.39896   120.37285   -92.25790
   39    38 S   HA   _H3_    39     1.08737   120.79894    -0.14402
   40    38 S   CA   _C5_    40     1.39485   120.18472   179.02562
   41    40 S   HA   _H4_    41     1.08715   119.36382  -178.54129
   42    40 S   CA   _C6_    42     1.39866   119.26720    -0.25334
   43    42 S   CA   _C7_    43     1.40138   121.93309     0.75615
   44    42 S   NO2  _N4_    49     1.44815   117.14285  -176.38914
   45    44 S   ON   _O36    50     1.23828   117.19294   118.99883
   46    44 S   ON   _O35    51     1.23821   117.00789   -59.76828
   47    37 S   CA   _C8_    44     1.40191   119.95152    87.73836
   48    47 S   HA   _H5_    45     1.08894   119.78553     1.21418
   49    43 S   CO3  _C10    46     1.49700   123.63335  -179.78150
   50    49 S   O2Z  _O34    47     1.26819   116.99054   -49.18468
   51    49 S   O2Z  _O33    48     1.26950   116.21806   131.52889
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   4   5   4   3
   7   2   1   1   9   8   4   8   3   9   8   4   1   1   4   1
   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    43    47    48  
   35    36  
   36  
    0  
   38    39    40    41    42    43    47    48    49  
   39    40    41    42    43    47    48    44  
   40    41    42    47  
   41    42    43    47    49    44    45    46  
   42    43    44  
   43    47    48    49    50    51    44    45    46  
   47    48    49    50    51    44    45    46  
   45    46    47    49  
   46  
    0  
   48    49    50    51  
   49  
   50    51  
   51  
    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   0.097500   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  -0.217500   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   3.6000   0.3550  -0.152500   2.0300   1.8000   0.025682759  -1.666211680
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0700   0.152500   2.5000   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   39   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   40   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   41   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   42   3.5500   0.0700   0.090000   2.5000   1.7750   0.001000000  -0.843144165
   43   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.2500   0.1700   0.650000   1.8650   1.6500   0.020864068  -0.347800883
   45   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   46   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   47   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   48   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   49   3.7500   0.1050   0.715000   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.800000   1.7000   1.5000   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   166.000  2.038
   33    37   250.000  1.760
   37    38   469.000  1.400
   37    47   469.000  1.400
   38    39   367.000  1.080
   38    40   469.000  1.400
   40    41   367.000  1.080
   40    42   469.000  1.400
   42    43   469.000  1.400
   42    44   400.000  1.460
   43    47   469.000  1.400
   43    49   400.000  1.490
   47    48   367.000  1.080
   49    50   656.000  1.250
   49    51   656.000  1.250
   44    45   550.000  1.225
   44    46   550.000  1.225
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    85.00000  104.86000
   33    37    38    85.00000  119.40000
   33    37    47    85.00000  119.40000
   37    38    39    35.00000  120.00000
   37    38    40    63.00000  120.00000
   37    47    43    63.00000  120.00000
   37    47    48    35.00000  120.00000
   38    40    41    35.00000  120.00000
   38    40    42    63.00000  120.00000
   40    38    39    35.00000  120.00000
   40    42    43    63.00000  120.00000
   40    42    44    85.00000  120.00000
   42    40    41    35.00000  120.00000
   42    43    47    63.00000  120.00000
   42    43    49    85.00000  120.00000
   42    44    45    80.00000  117.50000
   42    44    46    80.00000  117.50000
   43    47    48    35.00000  120.00000
   43    49    50    80.00000  120.40000
   43    49    51    80.00000  120.40000
   47    37    38    63.00000  120.00000
   49    43    47    85.00000  120.00000
   51    49    50    80.00000  126.00000
   44    42    43    85.00000  120.00000
   46    44    45    80.00000  125.30000
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   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37  -3.49700 -1.0 2.0
   24    29    33    37   0.74750  1.0 3.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   0.00000  1.0 1.0
   29    33    37    47   0.00000  1.0 1.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    40   3.62500 -1.0 2.0
   33    37    47    43   3.62500 -1.0 2.0
   33    37    47    48   3.62500 -1.0 2.0
   37    38    40    41   3.62500 -1.0 2.0
   37    38    40    42   3.62500 -1.0 2.0
   38    37    47    43   3.62500 -1.0 2.0
   38    37    47    48   3.62500 -1.0 2.0
   38    40   -42    43   3.62500 -1.0 2.0
   38    40    42    44   3.62500 -1.0 2.0
   39    38    40    41   3.62500 -1.0 2.0
   39    38    40    42   3.62500 -1.0 2.0
   40    42    43    47   3.62500 -1.0 2.0
   40    42    43    49   3.62500 -1.0 2.0
   40    42    44    45   0.69950 -1.0 2.0
   40    42    44    46   0.69950 -1.0 2.0
   41    40    42    43   3.62500 -1.0 2.0
   41    40    42    44   3.62500 -1.0 2.0
   42    43   -47    37   3.62500 -1.0 2.0
   42    43    47    48   3.62500 -1.0 2.0
   42    43    49    50   1.05000 -1.0 2.0
   42    43    49    51   1.05000 -1.0 2.0
   43    42    44    45   0.69950 -1.0 2.0
   43    42    44    46   0.69950 -1.0 2.0
   47    37    38    39   3.62500 -1.0 2.0
   47    37   -38    40   3.62500 -1.0 2.0
   47    43    49    50   1.05000 -1.0 2.0
   47    43    49    51   1.05000 -1.0 2.0
   49    43    47    37   3.62500 -1.0 2.0
   49    43    47    48   3.62500 -1.0 2.0
   44    42    43    47   3.62500 -1.0 2.0
   44    42    43    49   3.62500 -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
   35    30    34    36  10.50000 -1.0 2.0
   38    47    37    33   4.00000 -1.0 2.0
   40    39    38    37   1.10000 -1.0 2.0
   42    41    40    38   1.10000 -1.0 2.0
   43    44    42    40   4.00000 -1.0 2.0
   47    49    43    42   4.00000 -1.0 2.0
   43    48    47    37   1.10000 -1.0 2.0
   50    43    49    51  10.50000 -1.0 2.0
   45    42    44    46  10.50000 -1.0 2.0
END
