* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     83    123     244
    1     0 S   NP   _N1_     1    29.11285    95.05767   -23.42113
    2     1 S   H    _HN1     2     1.02958    81.48335     6.66753
    3     1 S   H    _H1_     3     1.02823    28.87933   158.97622
    4     1 S   H    _H2_     4     1.02782   104.56279  -100.21322
    5     1 S   CT   _CA1     5     1.50145   134.22172   116.83540
    6     5 S   HC   _HA1     6     1.09578   105.16722    79.45940
    7     5 S   CO3  _C1_     7     1.53784   112.50956   -40.62925
    8     7 S   O2Z  _O11     8     1.26363   115.00617   -40.39478
    9     7 S   O2Z  _O12     9     1.26249   114.95040   138.64749
   10     5 S   CT   _CB1    10     1.53067   107.36149  -162.65018
   11    10 S   HC   HB11    11     1.09831   109.22261   -50.27408
   12    10 S   HC   HB12    12     1.09819   110.46223    66.27258
   13    10 S   CT   _CG1    13     1.52984   112.71547  -171.35112
   14    13 S   HC   HG11    14     1.09588   110.51314   -66.72295
   15    13 S   HC   HG12    15     1.09668   109.90474    52.54426
   16    13 S   C    _CD1    16     1.51781   112.27504   172.79859
   17    16 S   O    _OE1    17     1.22714   123.29412     1.90495
   18    16 S   N    _N2_    18     1.38657   111.65999  -177.59011
   19    18 S   H    _HN2    19     1.01559   118.96969     1.89403
   20    18 S   CT1  _CA2    20     1.46124   123.39221   178.31937
   21    20 S   HC   _HA2    21     1.09531   109.33846     5.19011
   22    20 S   C    _C2_    22     1.53577   108.60385  -109.87659
   23    22 S   O    _O2_    23     1.23059   122.35466  -145.55478
   24    20 S   CT   _CB2    32     1.53301   111.68602   127.77533
   25    24 S   HC   HB21    33     1.09688   109.37025    63.66497
   26    24 S   HC   HB22    34     1.09516   110.97005  -179.71129
   27    22 S   N    _N3_    24     1.38364   113.70490    41.70792
   28    27 S   H    _HN3    25     1.01567   119.62170    -2.84792
   29    24 S   S    _SG2    35     1.83192   115.11524   -55.51919
   30    27 S   CT   _CA3    26     1.45270   123.13418   177.14693
   31    30 S   HC   HA31    27     1.09554   107.47040   -65.08478
   32    30 S   HC   HA32    28     1.09559   108.01814    51.33658
   33    29 S   CT   _C9_    36     1.84020   101.32271   -62.68310
   34    33 S   HC   _H3_    37     1.09343   107.70468    56.19875
   35    30 S   CO3  _C3_    29     1.52944   114.13836   173.33935
   36    35 S   O2Z  _O31    30     1.26367   116.10707    -1.80504
   37    35 S   O2Z  _O32    31     1.26436   114.39625   178.27796
   38    33 S   CM   _C4_    38     1.50717   109.92764   -64.73773
   39    38 S   HC   _H12    39     1.08990   117.17432   -58.97181
   40    33 S   CM   _C5_    43     1.51039   107.57986   174.46006
   41    40 S   HC   _H13    44     1.08921   116.10972    64.62786
   42    38 S   CMA  _C6_    40     1.34808   124.33891   121.07705
   43    42 S   OM   _O7_    41     1.25865   131.42339  -179.69226
   44    42 S   HC   _H14    42     1.09159   112.98612     0.21850
   45    40 S   CM   _C7_    45     1.34188   125.08173  -115.65573
   46    45 S   CO3  _C8_    46     1.55027   122.31050  -179.95154
   47    46 S   O2Z  _O8_    47     1.26790   113.94194   179.51181
   48    46 S   O2Z  _O9_    48     1.26277   116.82668    -0.55988
   49    45 S   OH   _O10    49     1.38289   121.62492     0.27695
   50    49 S   HO   _H16    50     0.97559   106.10340   179.92598
  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
  11   6   2   1   1   7   4   8   3   2   1   1   5   4   2   1
   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    42    40    41    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    44    40    41    45    46    49  
   38    39    42    40    41    45  
   36    37  
   37  
    0  
   39    42    43    44    40    41    45  
   42    43    44    40  
   41    45    46    47    48    49    50    42  
   45    46    49  
   43    44  
   44  
    0  
   46    47    48    49    50  
   47    48    49    50  
   48    49  
   49  
   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   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   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   41   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760   0.437200   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   44   2.5000   0.0500  -0.062100   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.261500   2.0020   1.7750   0.023028004  -0.852763146
   46   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   49   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.355200   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    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   340.000  1.090
   33    38   317.000  1.510
   33    40   317.000  1.510
   38    39   340.000  1.080
   38    42   465.000  1.376
   42    43   745.000  1.250
   42    44   335.000  1.111
   40    41   340.000  1.080
   40    45   549.000  1.340
   45    46   230.000  1.545
   45    49   510.000  1.338
   46    47   656.000  1.250
   46    48   656.000  1.250
   49    50   553.000  0.945
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    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    75.00000  112.20000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    35.00000  117.00000
   33    40    45    70.00000  124.00000
   38    33    34    35.00000  109.50000
   38    42    43    65.00000  137.10300
   38    42    44    45.00000  105.30000
   42    38    39    40.00000  120.50800
   44    42    43    50.00000  124.16400
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  110.12100
   40    45    46    55.00000  124.75400
   40    45    49    80.00000  121.38400
   45    40    41    35.00000  120.00000
   45    46    47    85.00000  113.83300
   45    46    48    85.00000  113.83300
   45    49    50    70.00000  107.45700
   48    46    47    80.00000  126.00000
   49    45    46    80.00000  119.00000
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   0.32350  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  -0.62250  1.0 1.0
   24    29    33    40  -0.38450 -1.0 2.0
   24    29    33    40   0.81900  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    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.00000  1.0 1.0
   29    33    40    45   0.42700  1.0 1.0
   29    33    40    45  -0.70350 -1.0 2.0
   29    33    40    45  -0.43150  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    44   7.00000 -1.0 2.0
   33    40    45    46   7.00000 -1.0 2.0
   33    40    45    49   7.00000 -1.0 2.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.33100  1.0 3.0
   34    33    40    45   0.00000  1.0 1.0
   38    33    40    41   0.00000  1.0 1.0
   38    33    40    45  -0.28300  1.0 1.0
   38    33    40    45   0.26700 -1.0 2.0
   38    33    40    45  -0.63300  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    44   7.00000 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42  -0.28300  1.0 1.0
   40    33    38    42   0.26700 -1.0 2.0
   40    33    38    42  -0.63300  1.0 3.0
   40    45    46    47  -0.04000 -1.0 2.0
   40    45    46    47  -0.29050  1.0 3.0
   40    45    46    48  -0.04000 -1.0 2.0
   40    45    46    48  -0.29050  1.0 3.0
   40    45    49    50  -0.66100  1.0 1.0
   40    45    49    50   1.20850 -1.0 2.0
   40    45    49    50  -0.36000  1.0 3.0
   41    40    45    46   7.00000 -1.0 2.0
   41    40    45    49   7.00000 -1.0 2.0
   46    45    49    50   2.00000 -1.0 2.0
   49    45    46    47   1.68800 -1.0 2.0
   49    45    46    48   1.68800 -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
   37    30    35    36  10.50000 -1.0 2.0
   33    39    38    42  15.00000 -1.0 2.0
   43    44    42    38  15.00000 -1.0 2.0
   33    41    40    45  15.00000 -1.0 2.0
   46    49    45    40  15.00000 -1.0 2.0
   47    45    46    48  10.50000 -1.0 2.0
END
