* LIGAND DATABASE FILE (OPLS2005)
*
001      51    50     86    125     251
    1     0 S   NP   _N1_     1    28.92612    95.30795   -23.23865
    2     1 S   H    _HN1     2     1.02950    77.01532    17.89639
    3     1 S   H    _H1_     3     1.02829    32.46552   175.35898
    4     1 S   H    _H2_     4     1.02785   106.84946   -87.64804
    5     1 S   CT   _CA1     5     1.50110   134.56996   123.86983
    6     5 S   HC   _HA1     6     1.09572   105.19842    85.92628
    7     5 S   CO3  _C1_     7     1.53788   112.46336   -34.31279
    8     7 S   O2Z  _O11     8     1.26371   115.00585   -42.48212
    9     7 S   O2Z  _O12     9     1.26239   114.94762   136.66346
   10     5 S   CT   _CB1    10     1.53082   107.42687  -156.08374
   11    10 S   HC   HB11    11     1.09832   109.37739   -49.71908
   12    10 S   HC   HB12    12     1.09813   110.44456    66.89039
   13    10 S   CT   _CG1    13     1.52991   112.60409  -170.70009
   14    13 S   HC   HG11    14     1.09581   110.62323   -65.51114
   15    13 S   HC   HG12    15     1.09670   109.79431    53.72174
   16    13 S   C    _CD1    16     1.51794   112.23716   174.17705
   17    16 S   O    _OE1    17     1.22727   123.28725     6.59832
   18    16 S   N    _N2_    18     1.38662   111.66487  -173.52922
   19    18 S   H    _HN2    19     1.01590   118.94345     1.75613
   20    18 S   CT1  _CA2    20     1.46133   123.34388   177.49337
   21    20 S   HC   _HA2    21     1.09599   109.28041     1.20073
   22    20 S   C    _C2_    22     1.53543   108.73179  -113.84865
   23    22 S   O    _O2_    23     1.23060   122.23033  -148.87645
   24    20 S   CT   _CB2    32     1.53310   111.59362   123.80240
   25    24 S   HC   HB21    33     1.09663   109.64158    59.48095
   26    24 S   HC   HB22    34     1.09579   111.16419   176.78935
   27    22 S   N    _N3_    24     1.38314   113.72015    38.63542
   28    27 S   H    _HN3    25     1.01589   119.57183    -3.40921
   29    24 S   S    _SG2    35     1.82994   114.32743   -60.20715
   30    27 S   CT   _CA3    26     1.45282   123.22246   177.05636
   31    30 S   HC   HA31    27     1.09549   107.52074   -64.35968
   32    30 S   HC   HA32    28     1.09556   107.97674    52.08098
   33    29 S   S    _S9_    36     2.05694   103.07758   -65.58350
   34    30 S   CO3  _C3_    29     1.52959   114.06728   174.07255
   35    34 S   O2Z  _O31    30     1.26377   116.05989    -0.57471
   36    34 S   O2Z  _O32    31     1.26425   114.41465   179.48566
   37    33 S   CM   _C7_    37     1.73113    99.97123   -84.02655
   38    37 S   HC   _H14    38     1.08574   119.27601    -4.02944
   39    37 S   CM   _C6_    39     1.34074   121.37066   176.32113
   40    39 S   HC   _H13    40     1.08801   120.38776    -0.36584
   41    39 S   CT   _C8_    41     1.50802   123.53497  -179.97202
   42    41 S   HC   _H15    42     1.09945   110.12642     6.59671
   43    41 S   HC   _H16    43     1.09890   106.89293   121.51408
   44    41 S   CT   _C9_    44     1.54255   112.07559  -117.55529
   45    44 S   SM   _S8_    45     1.84125   109.00884  -174.70058
   46    44 S   HC   _H17    46     1.09795   108.72549   -52.81597
   47    44 S   CM   _C5_    47     1.51062   111.87091    68.73723
   48    47 S   HC   _H12    48     1.08902   118.25036    54.97778
   49    47 S   CM   _C4_    49     1.33963   123.79944  -123.17460
   50    49 S   HC   _H10    50     1.08439   120.46790   179.12576
   51    49 S   HC   _H11    51     1.08433   121.48814    -1.01645
  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
   5   2   1   1   7   3   8   4   8   5   4   7   4   3   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    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    39  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41  
   35    36  
   36  
    0  
   38    39    40    41    42    43    44  
   39    40    41  
   40    41    42    43    44    45    46    47  
   41    42    43    44  
   42    43    44    45    46    47    48    49  
   43    44    45    46    47  
   44    45    46    47  
   45    46    47    48    49    50    51  
   46    47    48    49  
   47    48    49  
   48    49    50    51  
   49    50    51  
   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  -0.007500   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   0.0760  -0.107500   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   40   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660  -0.200000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.6000   0.3550  -0.900000   2.0300   1.8000   0.025682759  -1.666211680
   46   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
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   240.000  1.763
   37    38   340.000  1.080
   37    39   549.000  1.340
   39    40   340.000  1.080
   39    41   317.000  1.510
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   268.000  1.529
   44    45   222.000  1.810
   44    46   340.000  1.090
   44    47   317.000  1.510
   47    48   340.000  1.080
   47    49   549.000  1.340
   49    50   340.000  1.080
   49    51   340.000  1.080
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    90.00000  106.02000
   33    37    38    40.00000  115.49800
   33    37    39    65.00000  122.11800
   37    39    40    35.00000  120.00000
   37    39    41    70.00000  124.00000
   39    37    38    35.00000  120.00000
   39    41    42    35.00000  109.50000
   39    41    43    35.00000  109.50000
   39    41    44    70.00000  112.02700
   41    39    40    35.00000  117.00000
   41    44    45    75.00000  111.63000
   41    44    46    37.50000  110.70000
   41    44    47    70.00000  112.02700
   43    41    42    33.00000  107.80000
   44    41    42    37.50000  110.70000
   44    41    43    37.50000  110.70000
   44    47    48    35.00000  117.00000
   44    47    49    70.00000  124.00000
   46    44    45    35.00000  109.50000
   47    44    45    75.00000  112.20000
   47    44    46    35.00000  109.50000
   47    49    50    35.00000  120.00000
   47    49    51    35.00000  120.00000
   49    47    48    35.00000  120.00000
   51    49    50    35.00000  117.00000
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   0.97050  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   1.00000 -1.0 2.0
   29    33    37    39   1.00000 -1.0 2.0
   33    37    39    40   7.00000 -1.0 2.0
   33    37    39    41   7.00000 -1.0 2.0
   37    39    41    42   0.00000  1.0 1.0
   37    39    41    43   0.00000  1.0 1.0
   37    39    41    44   0.09850  1.0 1.0
   37    39    41    44   0.15250 -1.0 2.0
   37    39    41    44  -0.50650  1.0 3.0
   38    37    39    40   7.00000 -1.0 2.0
   38    37    39    41   7.00000 -1.0 2.0
   39    41    44    45   0.56750  1.0 1.0
   39    41    44    45  -0.07550 -1.0 2.0
   39    41    44    45   0.20000  1.0 3.0
   39    41    44    46   0.15000  1.0 3.0
   39    41    44    47   0.31000  1.0 1.0
   39    41    44    47   0.14700 -1.0 2.0
   39    41    44    47   0.07550  1.0 3.0
   40    39    41    42   0.33100  1.0 3.0
   40    39    41    43   0.33100  1.0 3.0
   40    39    41    44   0.00000  1.0 1.0
   41    44    47    48   0.00000  1.0 1.0
   41    44    47    49   0.09850  1.0 1.0
   41    44    47    49   0.15250 -1.0 2.0
   41    44    47    49  -0.50650  1.0 3.0
   42    41    44    45   0.15000  1.0 3.0
   42    41    44    46   0.15000  1.0 3.0
   42    41    44    47   0.15000  1.0 3.0
   43    41    44    45   0.15000  1.0 3.0
   43    41    44    46   0.15000  1.0 3.0
   43    41    44    47   0.15000  1.0 3.0
   44    47    49    50   7.00000 -1.0 2.0
   44    47    49    51   7.00000 -1.0 2.0
   45    44    47    48   0.00000  1.0 1.0
   45    44    47    49   0.42700  1.0 1.0
   45    44    47    49  -0.70350 -1.0 2.0
   45    44    47    49  -0.43150  1.0 3.0
   46    44    47    48   0.33100  1.0 3.0
   46    44    47    49   0.00000  1.0 1.0
   48    47    49    50   7.00000 -1.0 2.0
   48    47    49    51   7.00000 -1.0 2.0
IPHI
    9     5     7     8  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    34    35  10.50000 -1.0 2.0
   33    38    37    39  15.00000 -1.0 2.0
   41    40    39    37  15.00000 -1.0 2.0
   44    48    47    49  15.00000 -1.0 2.0
   50    51    49    47  15.00000 -1.0 2.0
END
