* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    121     231
    1     0 S   NP   _N1_     1    28.88400    95.64339   -23.25738
    2     1 S   H    _HN1     2     1.02948    75.63242     9.37786
    3     1 S   H    _H1_     3     1.02828    34.25112   165.64334
    4     1 S   H    _H2_     4     1.02788   106.02831   -95.97649
    5     1 S   CT   _CA1     5     1.50119   136.15886   114.03596
    6     5 S   HC   _HA1     6     1.09574   105.18077    87.44112
    7     5 S   CO3  _C1_     7     1.53766   112.41654   -32.78044
    8     7 S   O2Z  _O11     8     1.26373   115.00503   -43.61646
    9     7 S   O2Z  _O12     9     1.26230   114.92994   135.40126
   10     5 S   CT   _CB1    10     1.53061   107.41017  -154.60751
   11    10 S   HC   HB11    11     1.09838   109.33383   -49.68273
   12    10 S   HC   HB12    12     1.09811   110.47459    66.90405
   13    10 S   CT   _CG1    13     1.53011   112.63703  -170.63834
   14    13 S   HC   HG11    14     1.09574   110.68721   -66.66889
   15    13 S   HC   HG12    15     1.09668   109.75057    52.57902
   16    13 S   C    _CD1    16     1.51808   112.04483   173.04452
   17    16 S   O    _OE1    17     1.22746   123.23140    10.34334
   18    16 S   N    _N2_    18     1.38611   111.79536  -169.83248
   19    18 S   H    _HN2    19     1.01601   118.96136     1.04305
   20    18 S   CT1  _CA2    20     1.46211   123.38137   177.02849
   21    20 S   HC   _HA2    21     1.09733   109.37420     3.51458
   22    20 S   C    _C2_    22     1.53553   108.69952  -111.98917
   23    22 S   O    _O2_    23     1.23063   122.24933  -148.65093
   24    20 S   CT   _CB2    32     1.53211   111.50237   125.55149
   25    24 S   HC   HB21    33     1.09640   109.99612    56.62636
   26    24 S   HC   HB22    34     1.09567   110.44051   175.12291
   27    22 S   N    _N3_    24     1.38315   113.74835    38.85257
   28    27 S   H    _HN3    25     1.01576   119.59296    -3.37278
   29    24 S   S    _SG2    35     1.82579   111.48935   -64.93135
   30    27 S   CT   _CA3    26     1.45282   123.24623   177.14049
   31    30 S   HC   HA31    27     1.09548   107.52402   -64.43539
   32    30 S   HC   HA32    28     1.09556   107.97649    52.01131
   33    29 S   CM   _C5_    36     1.71734    99.61255   172.07296
   34    30 S   CO3  _C3_    29     1.52967   114.05640   174.00675
   35    34 S   O2Z  _O31    30     1.26379   116.06903    -0.28736
   36    34 S   O2Z  _O32    31     1.26425   114.41454   179.76677
   37    33 S   CM   _C4_    37     1.32892   124.34094    92.70522
   38    37 S   Cl   Cl2_    38     1.69179   130.68152    -0.31652
   39    37 S   CO4  _C9_    39     1.46181   107.14328  -179.91153
   40    39 S   O    _O36    40     1.21998   125.63082   179.76179
   41    39 S   OS   _O35    41     1.36654   109.39290    -0.13417
   42    33 S   CM   _C6_    42     1.44084   126.95850   -87.80894
   43    42 S   CM   _C7_    43     1.34191   132.32247    -0.32143
   44    43 S   Cl   Cl1_    44     1.71868   127.39291    -0.26020
   45    43 S   CO3  _C8_    45     1.52988   118.27699   179.73830
   46    45 S   O2Z  _O34    46     1.26456   115.00580   -92.86887
   47    45 S   O2Z  _O33    47     1.26437   115.10883    87.34850
  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
   9   2   1   1   6   4   4   2   4   5   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    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    41    42    43  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    42    43    44    45  
   35    36  
   36  
    0  
   38    39    40    41    42    43  
   39    40    41    42  
   40    41    42    43  
   41    42  
   42    43    44    45  
   43    44    45    46    47  
   44    45    46    47  
   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  -0.175000   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   0.007500   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   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   41   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
   42   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   44   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   45   3.7500   0.1050   0.600000   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
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    42   380.000  1.444
   37    38   300.000  1.725
   37    39   320.000  1.462
   39    40   570.000  1.229
   39    41   214.000  1.327
   41    42   440.000  1.360
   42    43   549.000  1.340
   43    44   300.000  1.725
   43    45   230.000  1.545
   45    46   656.000  1.250
   45    47   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    42    65.00000  122.11800
   33    37    38    75.00000  121.50000
   33    37    39    65.00000  118.96000
   33    42    41    80.00000  120.01400
   33    42    43    70.00000  123.01800
   37    39    40    80.00000  123.72100
   37    39    41    90.00000  111.29400
   39    37    38    70.00000  120.00000
   39    41    42    90.00000  114.22900
   41    39    40    83.00000  123.40000
   41    42    43    80.00000  120.01400
   42    33    37    70.00000  123.01800
   42    43    44    75.00000  121.50000
   42    43    45    55.00000  124.75400
   43    45    46    85.00000  113.83300
   43    45    47    85.00000  113.83300
   45    43    44    70.00000  115.46000
   47    45    46    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    42   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    39   7.00000 -1.0 2.0
   29    33    42    41   1.08500 -1.0 2.0
   29    33    42    43  -0.18600  1.0 3.0
   33    37    39    40   1.00000 -1.0 2.0
   33    37   -39    41  -0.56150  1.0 1.0
   33    37   -39    41   2.19150 -1.0 2.0
   33    42    43    44   7.00000 -1.0 2.0
   33    42    43    45   7.00000 -1.0 2.0
   37    33   -42    41  -0.51250  1.0 1.0
   37    33   -42    41   1.23350 -1.0 2.0
   37    33    42    43   0.28850  1.0 1.0
   37    33    42    43   2.61350 -1.0 2.0
   37    33    42    43   0.78400  1.0 3.0
   37    39   -41    42   2.00000 -1.0 2.0
   38    37    39    40  -0.52200  1.0 1.0
   38    37    39    40   0.82950 -1.0 2.0
   38    37    39    41   1.50000 -1.0 2.0
   39    41   -42    33  -1.93650  1.0 1.0
   39    41   -42    33   2.17750 -1.0 2.0
   39    41   -42    33  -0.40250  1.0 3.0
   39    41    42    43  -1.93650  1.0 1.0
   39    41    42    43   2.17750 -1.0 2.0
   39    41    42    43  -0.40250  1.0 3.0
   40    39    41    42   3.00000 -1.0 2.0
   41    42    43    44   7.00000 -1.0 2.0
   41    42    43    45   7.00000 -1.0 2.0
   42    33    37    38   7.00000 -1.0 2.0
   42    33   -37    39   7.00000 -1.0 2.0
   42    43    45    46  -0.04000 -1.0 2.0
   42    43    45    46  -0.29050  1.0 3.0
   42    43    45    47  -0.04000 -1.0 2.0
   42    43    45    47  -0.29050  1.0 3.0
   44    43    45    46   1.68800 -1.0 2.0
   44    43    45    47   1.68800 -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
   29    42    33    37   1.10000 -1.0 2.0
   39    38    37    33   1.10000 -1.0 2.0
   37    41    39    40  10.50000 -1.0 2.0
   33    41    42    43   1.10000 -1.0 2.0
   45    44    43    42   1.10000 -1.0 2.0
   46    43    45    47  10.50000 -1.0 2.0
END
