* LIGAND DATABASE FILE (OPLS2005)
*
001      48    47     79    117     231
    1     0 S   NP   _N1_     1    28.81404    95.49188   -23.67222
    2     1 S   H    _HN1     2     1.02950    76.59894    10.65891
    3     1 S   H    _H1_     3     1.02828    32.50001   170.02632
    4     1 S   H    _H2_     4     1.02788   107.91407   -94.61533
    5     1 S   CT   _CA1     5     1.50117   133.74787   116.21110
    6     5 S   HC   _HA1     6     1.09574   105.18984    86.88003
    7     5 S   CO3  _C1_     7     1.53790   112.46342   -33.35326
    8     7 S   O2Z  _O11     8     1.26375   115.00529   -42.47725
    9     7 S   O2Z  _O12     9     1.26240   114.94512   136.63645
   10     5 S   CT   _CB1    10     1.53075   107.41860  -155.13413
   11    10 S   HC   HB11    11     1.09834   109.37334   -49.59776
   12    10 S   HC   HB12    12     1.09813   110.45009    67.01390
   13    10 S   CT   _CG1    13     1.52988   112.60470  -170.56651
   14    13 S   HC   HG11    14     1.09585   110.64492   -65.75650
   15    13 S   HC   HG12    15     1.09671   109.77937    53.47610
   16    13 S   C    _CD1    16     1.51800   112.20851   173.93689
   17    16 S   O    _OE1    17     1.22731   123.28369     7.33409
   18    16 S   N    _N2_    18     1.38621   111.65487  -172.73750
   19    18 S   H    _HN2    19     1.01582   118.95562     1.67946
   20    18 S   CT1  _CA2    20     1.46270   123.50546   177.94138
   21    20 S   HC   _HA2    21     1.09732   109.35800     4.45083
   22    20 S   C    _C2_    22     1.53580   108.70085  -111.09393
   23    22 S   O    _O2_    23     1.23057   122.32820  -148.56194
   24    20 S   CT   _CB2    32     1.53247   111.31998   126.44411
   25    24 S   HC   HB21    33     1.09648   109.87658    56.48732
   26    24 S   HC   HB22    34     1.09525   110.50923   175.02917
   27    22 S   N    _N3_    24     1.38349   113.75839    38.94942
   28    27 S   H    _HN3    25     1.01567   119.58588    -3.30707
   29    24 S   S    _SG2    35     1.82691   111.34853   -65.01961
   30    27 S   CT   _CA3    26     1.45276   123.21319   177.15139
   31    30 S   HC   HA31    27     1.09549   107.51352   -64.66654
   32    30 S   HC   HA32    28     1.09557   107.98697    51.77608
   33    29 S   CM   _C5_    36     1.74536    99.25403   167.09858
   34    30 S   CO3  _C3_    29     1.52956   114.07986   173.77906
   35    34 S   O2Z  _O31    30     1.26375   116.08098    -0.37534
   36    34 S   O2Z  _O32    31     1.26428   114.41034   179.68286
   37    33 S   CM   _C7_    37     1.34815   124.16811   -90.18449
   38    37 S   Cl   CL13    38     1.74656   122.31419    -0.62181
   39    33 S   CO3  _C8_    46     1.54290   116.54165    92.40891
   40    39 S   O2Z  _O7_    47     1.26474   115.19015   -72.67124
   41    39 S   O2Z  _O9_    48     1.26534   115.11705   106.15164
   42    37 S   CM   _C4_    39     1.45197   124.81029   179.03795
   43    42 S   HC   _H14    40     1.08866   114.13378   104.83483
   44    42 S   CM   _C6_    41     1.34170   126.19912   -77.25527
   45    44 S   Cl   CL12    42     1.72815   123.41893    -0.53559
   46    44 S   CO3  _C9_    43     1.53859   119.91144  -178.31914
   47    46 S   O2Z  _O8_    44     1.26519   115.53490  -141.82500
   48    46 S   O2Z  _O10    45     1.26583   115.64981    38.49725
  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
   8   2   1   1   9   4   3   1   1   6   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    42    39    40    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    42    43    44    39    40    41  
   35    36  
   36  
    0  
   38    42    43    44    45    46    39    40    41  
   42    43    44    39  
   40    41    42  
   41  
    0  
   43    44    45    46    47    48  
   44    45    46  
   45    46    47    48  
   46    47    48  
   47    48  
   48  
    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   3.5500   0.0760  -0.302800   2.0020   1.7750   0.023028004  -0.852763146
   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   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   39   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   42   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   45   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   46   3.7500   0.1050   0.600000   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
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   240.000  1.763
   33    37   549.000  1.340
   33    39   230.000  1.545
   37    38   300.000  1.725
   37    42   380.000  1.444
   42    43   340.000  1.080
   42    44   549.000  1.340
   44    45   300.000  1.725
   44    46   230.000  1.545
   46    47   656.000  1.250
   46    48   656.000  1.250
   39    40   656.000  1.250
   39    41   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    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    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    65.00000  122.11800
   29    33    39    80.00000  108.38000
   33    37    38    75.00000  121.50000
   33    37    42    70.00000  123.01800
   33    39    40    85.00000  113.83300
   33    39    41    85.00000  113.83300
   37    42    43    35.00000  120.00000
   37    42    44    70.00000  123.01800
   42    37    38    75.00000  121.50000
   42    44    45    75.00000  121.50000
   42    44    46    55.00000  124.75400
   44    42    43    35.00000  120.00000
   44    46    47    85.00000  113.83300
   44    46    48    85.00000  113.83300
   46    44    45    70.00000  115.46000
   48    46    47    80.00000  126.00000
   39    33    37    55.00000  124.75400
   41    39    40    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   0.00000  1.0 1.0
   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   1.00000 -1.0 2.0
   24    29    33    39   1.00000 -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   7.00000 -1.0 2.0
   29    33    37    42   7.00000 -1.0 2.0
   29    33    39    40   1.68800 -1.0 2.0
   29    33    39    41   1.68800 -1.0 2.0
   33    37    42    43  -0.18600  1.0 3.0
   33    37    42    44   0.28850  1.0 1.0
   33    37    42    44   2.61350 -1.0 2.0
   33    37    42    44   0.78400  1.0 3.0
   37    33    39    40  -0.04000 -1.0 2.0
   37    33    39    40  -0.29050  1.0 3.0
   37    33    39    41  -0.04000 -1.0 2.0
   37    33    39    41  -0.29050  1.0 3.0
   37    42    44    45   7.00000 -1.0 2.0
   37    42    44    46   7.00000 -1.0 2.0
   38    37    42    43   0.00000  1.0 1.0
   38    37    42    44  -0.18600  1.0 3.0
   42    44    46    47  -0.04000 -1.0 2.0
   42    44    46    47  -0.29050  1.0 3.0
   42    44    46    48  -0.04000 -1.0 2.0
   42    44    46    48  -0.29050  1.0 3.0
   43    42    44    45   7.00000 -1.0 2.0
   43    42    44    46   7.00000 -1.0 2.0
   45    44    46    47   1.68800 -1.0 2.0
   45    44    46    48   1.68800 -1.0 2.0
   39    33    37    38   7.00000 -1.0 2.0
   39    33    37    42   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
   29    39    33    37  15.00000 -1.0 2.0
   42    38    37    33  15.00000 -1.0 2.0
   37    43    42    44  15.00000 -1.0 2.0
   46    45    44    42  15.00000 -1.0 2.0
   47    44    46    48  10.50000 -1.0 2.0
   40    33    39    41  10.50000 -1.0 2.0
END
