* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     85    124     248
    1     0 S   NP   _N1_     1    31.96954    99.86640   -19.83039
    2     1 S   H    _HN1     2     1.02736    77.74815   128.88832
    3     1 S   H    _H1_     3     1.03456   166.85290  -117.40103
    4     1 S   H    _H2_     4     1.02799    59.44415  -111.71334
    5     1 S   CT   _CA1     5     1.50072    76.32212    13.28409
    6     5 S   HC   _HA1     6     1.09449   104.77025   124.10902
    7     5 S   CO3  _C1_     7     1.53702   113.95659     4.58826
    8     7 S   O2Z  _O11     8     1.26416   115.26973   -19.40643
    9     7 S   O2Z  _O12     9     1.26316   115.11288   160.23442
   10     5 S   CT   _CB1    10     1.53087   107.51558  -117.01605
   11    10 S   HC   HB11    11     1.09503   109.82384   -30.38957
   12    10 S   HC   HB12    12     1.09823   110.58562    85.34614
   13    10 S   CT   _CG1    13     1.53262   112.79587  -152.68852
   14    13 S   HC   HG11    14     1.09525   110.87096   -89.97245
   15    13 S   HC   HG12    15     1.09653   111.57593    29.52694
   16    13 S   C    _CD1    16     1.51557   109.87712   149.38614
   17    16 S   O    _OE1    17     1.22786   122.08718   100.76589
   18    16 S   N    _N2_    18     1.38487   112.30759   -77.32277
   19    18 S   H    _HN2    19     1.01989   118.75007     0.18663
   20    18 S   CT1  _CA2    20     1.45748   123.39314   172.85309
   21    20 S   HC   _HA2    21     1.09711   108.72282    25.68769
   22    20 S   C    _C2_    22     1.53221   109.05807   -90.56406
   23    22 S   O    _O2_    23     1.23230   120.68996   151.05676
   24    20 S   CT   _CB2    32     1.53181   111.82211   148.83813
   25    24 S   HC   HB21    33     1.09418   110.17845    56.43582
   26    24 S   HC   HB22    34     1.09567   110.13145   174.12657
   27    22 S   N    _N3_    24     1.38468   115.10135   -36.32828
   28    27 S   H    _HN3    25     1.01843   119.74735     0.96185
   29    24 S   S    _SG2    35     1.83199   110.93224   -67.22784
   30    27 S   CT   _CA3    26     1.45386   122.52214  -176.76614
   31    30 S   HC   HA31    27     1.09570   108.46645   -42.34832
   32    30 S   HC   HA32    28     1.09579   106.82491    73.70501
   33    29 S   CT   _C7_    36     1.85567   101.03282   134.31375
   34    33 S   Cl   Cl1_    37     1.78502   109.43783    63.63769
   35    30 S   CO3  _C3_    29     1.52948   115.02154  -164.39710
   36    35 S   O2Z  _O31    30     1.26301   116.44945    20.11388
   37    35 S   O2Z  _O32    31     1.26513   114.33882  -160.76262
   38    33 S   CM   _C6_    38     1.51623   109.01375   -64.11423
   39    38 S   HC   _H5_    39     1.09311   112.49278   -47.66549
   40    33 S   CO3  _C8_    48     1.55841   101.39721   178.48897
   41    40 S   O2Z  _O34    49     1.26894   116.43082   -80.59349
   42    40 S   O2Z  _O33    50     1.26799   116.49602    98.49793
   43    38 S   CMA  _C5_    40     1.35521   131.83004   130.88683
   44    43 S   OM   _O35    41     1.26170   132.57129     2.88297
   45    43 S   CT   _C4_    42     1.52960   116.29580  -178.60773
   46    45 S   HC   _H3_    43     1.09898   111.28311   -19.34304
   47    45 S   HC   _H4_    44     1.10006   110.97408  -135.74123
   48    45 S   CO3  _C9_    45     1.53192   112.55529   100.19775
   49    48 S   O2Z  _O37    46     1.26489   116.26660   -47.89961
   50    48 S   O2Z  _O36    47     1.26586   114.96352   135.21827
  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   8   5   4   3
   9   6   2   1   1  10   4   3   1   1   7   4   5   4   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    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    43    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    43    44    45    40    41    42  
   38    39    43    40    41    42  
   36    37  
   37  
    0  
   39    43    44    45    46    47    48    40    41    42  
   43    44    45    40  
   41    42    43  
   42  
    0  
   44    45    46    47    48    49    50  
   45    46    47    48  
   46    47    48    49    50  
   47    48    49    50  
   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  -0.175000   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   0.101500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.4000   0.3000  -0.080000   2.1950   1.9500   0.001000000   0.320982824
   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  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.586000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   43   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.220000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   48   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   50   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    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   245.000  1.781
   33    38   317.000  1.510
   33    40   317.000  1.522
   38    39   340.000  1.080
   38    43   465.000  1.376
   43    44   745.000  1.250
   43    45   270.000  1.512
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   317.000  1.522
   48    49   656.000  1.250
   48    50   656.000  1.250
   40    41   656.000  1.250
   40    42   656.000  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    85.00000  110.65400
   29    33    38    75.00000  112.20000
   29    33    40    70.00000  116.78000
   33    38    39    35.00000  117.00000
   33    38    43    70.00000  124.00000
   33    40    41    70.00000  117.00000
   33    40    42    70.00000  117.00000
   38    33    34    75.00000  111.90500
   38    43    44    65.00000  137.10300
   38    43    45    65.00000  122.18000
   43    38    39    40.00000  120.50800
   43    45    46    45.00000  110.52000
   43    45    47    45.00000  110.52000
   43    45    48    65.00000  111.94000
   45    43    44    85.00000  112.85300
   45    48    49    70.00000  117.00000
   45    48    50    70.00000  117.00000
   47    45    46    33.00000  107.80000
   48    45    46    35.00000  109.50000
   48    45    47    35.00000  109.50000
   50    48    49    80.00000  126.00000
   40    33    34    69.00000  109.80000
   40    33    38    65.00000  111.94000
   42    40    41    80.00000  126.00000
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   0.01700  1.0 1.0
   24    29    33    34  -0.23550 -1.0 2.0
   24    29    33    34   0.21350  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    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.00000  1.0 1.0
   29    33    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    40    41   0.30150 -1.0 2.0
   29    33    40    42   0.30150 -1.0 2.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    45   7.00000 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    43   0.09700  1.0 1.0
   34    33    38    43   0.15600 -1.0 2.0
   34    33    38    43  -0.50800  1.0 3.0
   34    33    40    41   0.00000  1.0 1.0
   34    33    40    42   0.00000  1.0 1.0
   38    33    40    41   0.30150 -1.0 2.0
   38    33    40    42   0.30150 -1.0 2.0
   38    43    45    46   0.00000  1.0 1.0
   38    43    45    47   0.00000  1.0 1.0
   38    43    45    48  -0.51250  1.0 1.0
   38    43    45    48  -0.88800 -1.0 2.0
   38    43    45    48   0.08850  1.0 3.0
   39    38    43    44   7.00000 -1.0 2.0
   39    38    43    45   7.00000 -1.0 2.0
   43    45    48    49   0.30150 -1.0 2.0
   43    45    48    50   0.30150 -1.0 2.0
   44    43    45    46   0.00000  1.0 1.0
   44    43    45    47   0.00000  1.0 1.0
   44    43    45    48   0.09700  1.0 1.0
   44    43    45    48   0.15600 -1.0 2.0
   44    43    45    48  -0.50800  1.0 3.0
   46    45    48    49   0.00000  1.0 1.0
   46    45    48    50   0.00000  1.0 1.0
   47    45    48    49   0.00000  1.0 1.0
   47    45    48    50   0.00000  1.0 1.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    43  -0.51250  1.0 1.0
   40    33    38    43  -0.88800 -1.0 2.0
   40    33    38    43   0.08850  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    43  15.00000 -1.0 2.0
   45    44    43    38  15.00000 -1.0 2.0
   49    45    48    50  10.50000 -1.0 2.0
   41    33    40    42  10.50000 -1.0 2.0
END
