* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    123     235
    1     0 S   NP   _N1_     1    28.80705    95.69715   -23.10141
    2     1 S   H    _HN1     2     1.02950    75.89374    11.35890
    3     1 S   H    _H1_     3     1.02828    34.82288   164.41656
    4     1 S   H    _H2_     4     1.02786   104.09393   -94.41644
    5     1 S   CT   _CA1     5     1.50111   137.94013   116.31594
    6     5 S   HC   _HA1     6     1.09573   105.19677    86.27186
    7     5 S   CO3  _C1_     7     1.53789   112.46090   -33.96861
    8     7 S   O2Z  _O11     8     1.26373   115.00499   -42.56543
    9     7 S   O2Z  _O12     9     1.26239   114.94472   136.56886
   10     5 S   CT   _CB1    10     1.53079   107.42358  -155.73993
   11    10 S   HC   HB11    11     1.09833   109.37905   -49.68950
   12    10 S   HC   HB12    12     1.09813   110.44634    66.92207
   13    10 S   CT   _CG1    13     1.52987   112.60052  -170.66531
   14    13 S   HC   HG11    14     1.09585   110.63288   -65.56417
   15    13 S   HC   HG12    15     1.09670   109.78958    53.66672
   16    13 S   C    _CD1    16     1.51798   112.22956   174.12897
   17    16 S   O    _OE1    17     1.22728   123.29691     6.85804
   18    16 S   N    _N2_    18     1.38635   111.65523  -173.26018
   19    18 S   H    _HN2    19     1.01584   118.93408     1.73190
   20    18 S   CT1  _CA2    20     1.46237   123.44703   177.78512
   21    20 S   HC   _HA2    21     1.09732   109.38541     2.82397
   22    20 S   C    _C2_    22     1.53540   108.57922  -112.68563
   23    22 S   O    _O2_    23     1.23052   122.32851  -147.82746
   24    20 S   CT   _CB2    32     1.53220   111.44641   124.85104
   25    24 S   HC   HB21    33     1.09644   110.07032    56.19115
   26    24 S   HC   HB22    34     1.09536   110.44050   174.90984
   27    22 S   N    _N3_    24     1.38342   113.69083    39.62565
   28    27 S   H    _HN3    25     1.01582   119.58748    -3.30037
   29    24 S   S    _SG2    35     1.82839   111.43175   -64.93099
   30    27 S   CT   _CA3    26     1.45282   123.21284   177.14241
   31    30 S   HC   HA31    27     1.09549   107.50978   -64.63124
   32    30 S   HC   HA32    28     1.09557   107.98809    51.80911
   33    29 S   CA   _C9_    36     1.80134    98.58841   172.92856
   34    30 S   CO3  _C3_    29     1.52958   114.07765   173.80761
   35    34 S   O2Z  _O31    30     1.26375   116.07216    -0.64224
   36    34 S   O2Z  _O32    31     1.26428   114.41062   179.41684
   37    33 S   CA   _C4_    37     1.41069   119.51164    84.40630
   38    37 S   CA   _C5_    38     1.42072   124.77478   179.77532
   39    38 S   OM   _O33    39     1.28196   121.55222   179.82529
   40    37 S   OH   _O34    46     1.38602   117.66703    -0.25101
   41    40 S   HO   _H3_    47     0.97536   105.96683   179.90513
   42    38 S   CA   _C6_    40     1.42290   114.14638    -0.19180
   43    42 S   Cl   Cl3_    41     1.75723   118.37676   179.97202
   44    42 S   CA   _C7_    42     1.41592   122.72715    -0.04423
   45    44 S   Cl   Cl2_    43     1.74408   120.01910  -179.96044
   46    33 S   CA   _C8_    44     1.40239   121.98742   -96.24497
   47    46 S   Cl   Cl1_    45     1.74317   120.21956     0.56441
  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   9   8   4   3   1   5   3   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    46    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    44    46    47    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    44    45    46    47    40    41  
   35    36  
   36  
    0  
   38    39    42    43    44    46    47    40    41  
   39    42    43    44    45    46    40    41  
   42    43    44    40  
   41    42    46  
    0  
   43    44    45    46    47  
   44    45    46  
   45    46    47  
   46    47  
   47  
    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   0.152500   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   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700  -0.170000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.1500   0.2500  -0.830000   1.7825   1.5750   0.001000000  -0.126889456
   40   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   41   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   42   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   43   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   44   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   45   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   46   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   47   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    46   469.000  1.400
   37    38   469.000  1.400
   37    40   450.000  1.364
   38    39   450.000  1.364
   38    42   469.000  1.400
   42    43   300.000  1.725
   42    44   469.000  1.400
   44    45   300.000  1.725
   44    46   469.000  1.400
   46    47   300.000  1.725
   40    41   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    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    46    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    70.00000  120.00000
   33    46    44    63.00000  120.00000
   33    46    47    75.00000  120.00000
   37    38    39    70.00000  120.00000
   37    38    42    63.00000  120.00000
   37    40    41    35.00000  113.00000
   38    42    43    75.00000  120.00000
   38    42    44    63.00000  120.00000
   42    38    39    70.00000  120.00000
   42    44    45    75.00000  120.00000
   42    44    46    63.00000  120.00000
   44    42    43    75.00000  120.00000
   44    46    47    75.00000  120.00000
   46    33    37    63.00000  120.00000
   46    44    45    75.00000  120.00000
   40    37    38    70.00000  120.00000
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    46   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    46    44   3.62500 -1.0 2.0
   29    33    46    47   3.62500 -1.0 2.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    42   3.62500 -1.0 2.0
   33    37    40    41   0.84100 -1.0 2.0
   37    33    46    44   3.62500 -1.0 2.0
   37    33    46    47   3.62500 -1.0 2.0
   37    38    42    43   3.62500 -1.0 2.0
   37    38   -42    44   3.62500 -1.0 2.0
   38    37    40    41   0.84100 -1.0 2.0
   38    42    44    45   3.62500 -1.0 2.0
   38    42    44    46   3.62500 -1.0 2.0
   39    38    42    43   3.62500 -1.0 2.0
   39    38    42    44   3.62500 -1.0 2.0
   42    44   -46    33   3.62500 -1.0 2.0
   42    44    46    47   3.62500 -1.0 2.0
   43    42    44    45   3.62500 -1.0 2.0
   43    42    44    46   3.62500 -1.0 2.0
   45    44    46    33   3.62500 -1.0 2.0
   45    44    46    47   3.62500 -1.0 2.0
   46    33   -37    38   3.62500 -1.0 2.0
   46    33    37    40   3.62500 -1.0 2.0
   40    37    38    39   3.62500 -1.0 2.0
   40    37    38    42   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    46    33    29   4.00000 -1.0 2.0
   38    40    37    33   4.00000 -1.0 2.0
   42    39    38    37   4.00000 -1.0 2.0
   44    43    42    38   4.00000 -1.0 2.0
   46    45    44    42   4.00000 -1.0 2.0
   44    47    46    33   4.00000 -1.0 2.0
END
