* LIGAND DATABASE FILE (OPLS2005)
*
001      49    49     83    126     242
    1     0 S   NP   _N1_     1    28.78594    95.59166   -23.22724
    2     1 S   H    _HN1     2     1.02950    76.57311    11.99344
    3     1 S   H    _H1_     3     1.02829    33.85345   165.87117
    4     1 S   H    _H2_     4     1.02785   104.68716   -93.80538
    5     1 S   CT   _CA1     5     1.50107   136.98020   117.63581
    6     5 S   HC   _HA1     6     1.09573   105.20371    85.61902
    7     5 S   CO3  _C1_     7     1.53788   112.45920   -34.63538
    8     7 S   O2Z  _O11     8     1.26372   115.00604   -42.77013
    9     7 S   O2Z  _O12     9     1.26239   114.94485   136.38977
   10     5 S   CT   _CB1    10     1.53083   107.42823  -156.38830
   11    10 S   HC   HB11    11     1.09832   109.38537   -49.74485
   12    10 S   HC   HB12    12     1.09813   110.44397    66.86633
   13    10 S   CT   _CG1    13     1.52989   112.59819  -170.72282
   14    13 S   HC   HG11    14     1.09585   110.63129   -65.38442
   15    13 S   HC   HG12    15     1.09670   109.79269    53.84608
   16    13 S   C    _CD1    16     1.51796   112.23646   174.31252
   17    16 S   O    _OE1    17     1.22729   123.30914     6.68536
   18    16 S   N    _N2_    18     1.38647   111.66072  -173.47766
   19    18 S   H    _HN2    19     1.01593   118.92106     1.76935
   20    18 S   CT1  _CA2    20     1.46197   123.40228   177.64167
   21    20 S   HC   _HA2    21     1.09734   109.38222     1.87597
   22    20 S   C    _C2_    22     1.53526   108.64600  -113.61442
   23    22 S   O    _O2_    23     1.23053   122.27068  -148.33690
   24    20 S   CT   _CB2    32     1.53231   111.48023   123.88145
   25    24 S   HC   HB21    33     1.09625   110.09945    56.17074
   26    24 S   HC   HB22    34     1.09550   110.41666   174.86596
   27    22 S   N    _N3_    24     1.38321   113.69477    39.15181
   28    27 S   H    _HN3    25     1.01589   119.58008    -3.40944
   29    24 S   S    _SG2    35     1.82893   111.48160   -65.12835
   30    27 S   CT   _CA3    26     1.45286   123.22530   177.10437
   31    30 S   HC   HA31    27     1.09549   107.52005   -64.42415
   32    30 S   HC   HA32    28     1.09557   107.97869    52.01953
   33    29 S   CA   _C8_    36     1.79442    98.66297   175.37484
   34    30 S   CO3  _C3_    29     1.52962   114.06235   174.01061
   35    34 S   O2Z  _O31    30     1.26377   116.05633    -0.55036
   36    34 S   O2Z  _O32    31     1.26425   114.41725   179.50703
   37    33 S   CA   _C4_    37     1.40879   120.61853    91.28441
   38    37 S   CA   _C5_    38     1.40935   118.85602  -179.17718
   39    38 S   Cl   Cl2_    39     1.73509   119.48904  -179.23281
   40    37 S   NE   _N5_    47     1.39534   120.68693    -1.60547
   41    40 S   H    _H3_    48     1.01183   119.83242     7.15020
   42    40 S   H    _H4_    49     1.01187   119.87645   176.26661
   43    38 S   CA   _C6_    40     1.39697   119.35504    -1.06973
   44    43 S   NB   _N4_    41     1.35642   122.08707    -0.46730
   45    43 S   CO3  _C9_    44     1.50015   122.07576   179.61743
   46    45 S   O2Z  _O34    45     1.26946   116.96725   -59.81385
   47    45 S   O2Z  _O33    46     1.26933   116.32293   121.14071
   48    33 S   CA   _C7_    42     1.39400   122.07918   -89.83389
   49    48 S   Cl   Cl1_    43     1.72621   123.40014     0.07402
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   7   5   4   3
  10   2   1   1  10  10   4   4   1   1   6   5   3   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    48    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    44    48    49    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    44    48    49    40    41    42  
   35    36  
   36  
    0  
   38    39    43    44    48    49    45    40    41    42  
   39    43    44    48    45    46    47    40    41    42  
   43    44    45    40  
   41    42    43    48  
   42  
    0  
   44    48    49    45    46    47  
   48    49    45    46    47  
   46    47    48  
   47  
    0  
   49  
    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  -0.320000   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   3.5500   0.0700  -0.139500   2.5000   1.7750   0.001000000  -0.843144165
   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   0.492000   2.0020   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700  -0.112000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   40   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   41   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   42   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   43   3.5500   0.0700   0.370000   2.0020   1.7750   0.001000000  -0.843144165
   44   3.2500   0.1700  -0.678000   1.8650   1.6500   0.001000000  -0.511443539
   45   3.7500   0.1050   0.715000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   48   3.5500   0.0700   0.665000   2.5000   1.7750   0.001000000  -0.843144165
   49   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
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   250.000  1.760
   33    37   469.000  1.400
   33    48   469.000  1.400
   37    38   469.000  1.400
   37    40   481.000  1.340
   38    39   300.000  1.725
   38    43   469.000  1.400
   43    44   483.000  1.339
   43    45   400.000  1.490
   44    48   483.000  1.339
   48    49   300.000  1.725
   45    46   656.000  1.250
   45    47   656.000  1.250
   40    41   434.000  1.010
   40    42   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    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    62.00000  104.20000
   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  119.40000
   29    33    48    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    70.00000  120.10000
   33    48    44    70.00000  124.00000
   33    48    49    75.00000  120.00000
   37    38    39    75.00000  120.00000
   37    38    43    63.00000  120.00000
   37    40    41    35.00000  113.50000
   37    40    42    35.00000  113.50000
   38    43    44    70.00000  124.00000
   38    43    45    85.00000  120.00000
   43    38    39    75.00000  120.00000
   43    44    48    70.00000  117.00000
   43    45    46    80.00000  120.40000
   43    45    47    80.00000  120.40000
   44    48    49    60.00000  120.00000
   48    33    37    63.00000  120.00000
   45    43    44    75.00000  117.56100
   47    45    46    80.00000  126.00000
   40    37    38    70.00000  120.10000
   42    40    41    35.00000  109.00000
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  -0.35400  1.0 1.0
   20    24    29    33  -0.24450 -1.0 2.0
   20    24    29    33   0.44000  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   0.63250 -1.0 2.0
   24    29    33    48   0.63250 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   3.62500 -1.0 2.0
   29    33    37    40   3.62500 -1.0 2.0
   29    33    48    44   3.62500 -1.0 2.0
   29    33    48    49   3.62500 -1.0 2.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    43   3.62500 -1.0 2.0
   33    37    40    41   1.00000 -1.0 2.0
   33    37    40    42   1.00000 -1.0 2.0
   37    33    48    44   3.62500 -1.0 2.0
   37    33    48    49   3.62500 -1.0 2.0
   37    38   -43    44   3.62500 -1.0 2.0
   37    38    43    45   3.62500 -1.0 2.0
   38    37    40    41   1.00000 -1.0 2.0
   38    37    40    42   1.00000 -1.0 2.0
   38    43    44    48   3.62500 -1.0 2.0
   38    43    45    46   1.05000 -1.0 2.0
   38    43    45    47   1.05000 -1.0 2.0
   39    38    43    44   3.62500 -1.0 2.0
   39    38    43    45   3.62500 -1.0 2.0
   43    44   -48    33   3.62500 -1.0 2.0
   43    44    48    49   3.62500 -1.0 2.0
   44    43    45    46   1.05000 -1.0 2.0
   44    43    45    47   1.05000 -1.0 2.0
   48    33   -37    38   3.62500 -1.0 2.0
   48    33    37    40   3.62500 -1.0 2.0
   45    43    44    48   3.62500 -1.0 2.0
   40    37    38    39   3.62500 -1.0 2.0
   40    37    38    43   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
   37    48    33    29   4.00000 -1.0 2.0
   38    40    37    33   4.00000 -1.0 2.0
   43    39    38    37   4.00000 -1.0 2.0
   45    44    43    38   4.00000 -1.0 2.0
   44    49    48    33   4.00000 -1.0 2.0
   46    43    45    47  10.50000 -1.0 2.0
   42    37    40    41   1.00000 -1.0 2.0
END
