* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     88    126     256
    1     0 S   NP   _N1_     1    29.01014    94.76925   -22.74029
    2     1 S   H    _HN1     2     1.02958    82.57155    17.46552
    3     1 S   H    _H1_     3     1.02821    29.87958   162.71657
    4     1 S   H    _H2_     4     1.02781   100.72758   -89.87767
    5     1 S   CT   _CA1     5     1.50131   137.29949   129.56108
    6     5 S   HC   _HA1     6     1.09576   105.19576    76.15314
    7     5 S   CO3  _C1_     7     1.53787   112.44623   -44.00499
    8     7 S   O2Z  _O11     8     1.26366   115.01743   -42.44581
    9     7 S   O2Z  _O12     9     1.26246   114.94156   136.63670
   10     5 S   CT   _CB1    10     1.53067   107.36571  -165.95767
   11    10 S   HC   HB11    11     1.09830   109.27475   -50.44973
   12    10 S   HC   HB12    12     1.09817   110.44942    66.09800
   13    10 S   CT   _CG1    13     1.52983   112.69527  -171.52069
   14    13 S   HC   HG11    14     1.09588   110.51882   -65.63076
   15    13 S   HC   HG12    15     1.09665   109.91778    53.63167
   16    13 S   C    _CD1    16     1.51785   112.24889   173.91898
   17    16 S   O    _OE1    17     1.22719   123.32837     1.52084
   18    16 S   N    _N2_    18     1.38654   111.69608  -178.22480
   19    18 S   H    _HN2    19     1.01585   118.99599     1.60998
   20    18 S   CT1  _CA2    20     1.46056   123.25411   178.04385
   21    20 S   HC   _HA2    21     1.09599   109.31548     0.78981
   22    20 S   C    _C2_    22     1.53537   108.97761  -114.39088
   23    22 S   O    _O2_    23     1.23073   122.14879  -150.06852
   24    20 S   CT   _CB2    32     1.53284   111.67086   123.10931
   25    24 S   HC   HB21    33     1.09653   109.70486    61.23000
   26    24 S   HC   HB22    34     1.09569   110.93724   178.64174
   27    22 S   N    _N3_    24     1.38295   113.79579    37.48732
   28    27 S   H    _HN3    25     1.01600   119.56671    -3.51986
   29    24 S   S    _SG2    35     1.82881   114.55815   -58.73505
   30    27 S   CT   _CA3    26     1.45288   123.17903   176.99066
   31    30 S   HC   HA31    27     1.09551   107.53124   -63.90278
   32    30 S   HC   HA32    28     1.09557   107.95160    52.51874
   33    29 S   CT   _C5_    36     1.82366    99.87420   -65.54190
   34    33 S   HC   _H6_    37     1.09364   108.43840   -48.58392
   35    33 S   HC   _H7_    38     1.09300   108.93589    69.81237
   36    30 S   CO3  _C3_    29     1.52948   114.10931   174.50649
   37    36 S   O2Z  _O31    30     1.26369   116.06418    -0.49099
   38    36 S   O2Z  _O32    31     1.26428   114.41088   179.55854
   39    33 S   CT   _C4_    39     1.53182   109.58405  -169.37447
   40    39 S   HC   _H4_    40     1.09859   109.54510    59.28271
   41    39 S   HC   _H5_    41     1.09812   109.41019   -56.82610
   42    39 S   CT   _C6_    42     1.53439   113.96865  -178.75149
   43    42 S   HC   _H3_    43     1.09703   108.27405  -178.28582
   44    42 S   CO3  _C7_    44     1.54107   114.19187    63.56105
   45    44 S   O2Z  _O34    45     1.26178   115.63262    42.33861
   46    44 S   O2Z  _O33    46     1.26447   114.72909  -138.58826
   47    42 S   NP   _N4_    47     1.50043   109.07958   -65.26470
   48    47 S   H    _H8_    48     1.02763   112.47397   -53.35761
   49    47 S   H    _H9_    49     1.02926   109.74938  -173.60641
   50    47 S   H    _H10    50     1.02806   111.48495    68.96628
  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   7   5   4   3
   9   5   4   2   1   1  11   5   4   8   7   6   2   1   3   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    42  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    44    47  
   35    39    40    41    42  
   39    40    41    42  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    47    48    49    50  
   41    42    43    44    47  
   42    43    44    47  
   43    44    45    46    47    48    49    50  
   44    45    46    47    48    49    50  
   45    46    47    48    49    50  
   46    47  
   47  
   48    49    50  
   49    50  
   50  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   42   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
   45   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   46   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   47   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
   48   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   49   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   50   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    36   317.000  1.522
   36    37   656.000  1.250
   36    38   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   268.000  1.529
   42    43   340.000  1.090
   42    44   317.000  1.522
   42    47   367.000  1.471
   44    45   656.000  1.250
   44    46   656.000  1.250
   47    48   434.000  1.010
   47    49   434.000  1.010
   47    50   434.000  1.010
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    42    43    37.50000  110.70000
   39    42    44    70.00000  109.69300
   39    42    47    80.00000  111.20000
   41    39    40    33.00000  107.80000
   42    39    40    37.50000  110.70000
   42    39    41    37.50000  110.70000
   42    44    45    70.00000  117.00000
   42    44    46    70.00000  117.00000
   42    47    48    35.00000  109.50000
   42    47    49    35.00000  109.50000
   42    47    50    35.00000  109.50000
   44    42    43    35.00000  109.50000
   46    44    45    80.00000  126.00000
   47    42    43    35.00000  109.50000
   47    42    44    80.00000  109.26000
   49    47    48    35.00000  109.50000
   50    47    48    35.00000  109.50000
   50    47    49    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44  -1.63150  1.0 1.0
   33    39    42    44  -0.43550 -1.0 2.0
   33    39    42    44   0.24500  1.0 3.0
   33    39    42    47   1.36600  1.0 1.0
   33    39    42    47  -0.11450 -1.0 2.0
   33    39    42    47   0.24250  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    42   0.15000  1.0 3.0
   39    42    44    45   0.41150 -1.0 2.0
   39    42    44    46   0.41150 -1.0 2.0
   39    42    47    48   0.17350  1.0 3.0
   39    42    47    49   0.17350  1.0 3.0
   39    42    47    50   0.17350  1.0 3.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44  -0.11250  1.0 3.0
   40    39    42    47   0.19200  1.0 3.0
   41    39    42    43   0.15000  1.0 3.0
   41    39    42    44  -0.11250  1.0 3.0
   41    39    42    47   0.19200  1.0 3.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    46   0.00000  1.0 1.0
   43    42    47    48   0.13050  1.0 3.0
   43    42    47    49   0.13050  1.0 3.0
   43    42    47    50   0.13050  1.0 3.0
   44    42    47    48   0.17350  1.0 3.0
   44    42    47    49   0.17350  1.0 3.0
   44    42    47    50   0.17350  1.0 3.0
   47    42    44    45   0.30150 -1.0 2.0
   47    42    44    46   0.30150 -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
   37    30    36    38  10.50000 -1.0 2.0
   45    42    44    46  10.50000 -1.0 2.0
END
