* LIGAND DATABASE FILE (OPLS2005)
*
001      51    50     86    125     251
    1     0 S   NP   _N1_     1    29.15042    94.71182   -23.42655
    2     1 S   H    _HN1     2     1.02950    78.88066    19.44538
    3     1 S   H    _H1_     3     1.02829    29.25693  -176.18669
    4     1 S   H    _H2_     4     1.02787   110.60099   -86.17015
    5     1 S   CT   _CA1     5     1.50110   129.81309   126.83601
    6     5 S   HC   _HA1     6     1.09573   105.19473    85.23213
    7     5 S   CO3  _C1_     7     1.53787   112.47442   -35.00846
    8     7 S   O2Z  _O11     8     1.26372   115.00755   -42.34330
    9     7 S   O2Z  _O12     9     1.26240   114.94678   136.80250
   10     5 S   CT   _CB1    10     1.53079   107.42546  -156.77458
   11    10 S   HC   HB11    11     1.09833   109.37688   -49.64552
   12    10 S   HC   HB12    12     1.09813   110.44598    66.96515
   13    10 S   CT   _CG1    13     1.52992   112.60506  -170.61969
   14    13 S   HC   HG11    14     1.09580   110.63605   -65.66288
   15    13 S   HC   HG12    15     1.09670   109.78345    53.57361
   16    13 S   C    _CD1    16     1.51792   112.21719   174.03675
   17    16 S   O    _OE1    17     1.22729   123.27762     7.18409
   18    16 S   N    _N2_    18     1.38660   111.67938  -172.94067
   19    18 S   H    _HN2    19     1.01588   118.93282     1.85245
   20    18 S   CT1  _CA2    20     1.46123   123.35367   177.41623
   21    20 S   HC   _HA2    21     1.09589   109.31710     2.21311
   22    20 S   C    _C2_    22     1.53560   108.70352  -112.78488
   23    22 S   O    _O2_    23     1.23055   122.29286  -147.89686
   24    20 S   CT   _CB2    32     1.53267   111.59120   124.88904
   25    24 S   HC   HB21    33     1.09666   109.64722    59.91607
   26    24 S   HC   HB22    34     1.09581   111.02856   177.05849
   27    22 S   N    _N3_    24     1.38326   113.68908    39.56899
   28    27 S   H    _HN3    25     1.01584   119.59521    -3.32996
   29    24 S   S    _SG2    35     1.83116   114.73676   -59.93511
   30    27 S   CT   _CA3    26     1.45280   123.20772   177.06029
   31    30 S   HC   HA31    27     1.09550   107.51063   -64.54139
   32    30 S   HC   HA32    28     1.09556   107.98703    51.89865
   33    29 S   S    _S9_    36     2.05708   103.16433   -62.77845
   34    30 S   CO3  _C3_    29     1.52958   114.06815   173.89513
   35    34 S   O2Z  _O31    30     1.26377   116.06565    -0.67637
   36    34 S   O2Z  _O32    31     1.26425   114.41504   179.38643
   37    33 S   CM   _C7_    37     1.72987    99.42585   -79.65531
   38    37 S   HC   _H14    38     1.08583   118.93236   -25.27894
   39    37 S   CM   _C6_    39     1.34032   121.44535   153.38407
   40    39 S   HC   _H13    40     1.08795   120.44477     0.93899
   41    39 S   CT   _C8_    41     1.50759   123.41872  -177.84260
   42    41 S   HC   _H15    42     1.09873   107.10969  -125.45940
   43    41 S   HC   _H16    43     1.09945   110.11710   -10.41386
   44    41 S   CT   _C9_    44     1.54297   111.67387   113.49527
   45    44 S   SM   _S8_    45     1.84013   109.08588   175.39364
   46    44 S   HC   _H17    46     1.09800   108.68672    53.50154
   47    44 S   CM   _C5_    47     1.51139   111.76244   -67.88307
   48    47 S   HC   _H12    48     1.08903   118.28079   -56.65307
   49    47 S   CM   _C4_    49     1.33971   123.80611   121.19205
   50    49 S   HC   _H10    50     1.08464   120.51146  -178.78196
   51    49 S   HC   _H11    51     1.08430   121.53345     1.08065
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   4   5   4   3
   5   2   1   1   7   3   8   4   8   5   4   7   4   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    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41  
   35    36  
   36  
    0  
   38    39    40    41    42    43    44  
   39    40    41  
   40    41    42    43    44    45    46    47  
   41    42    43    44  
   42    43    44    45    46    47    48    49  
   43    44    45    46    47  
   44    45    46    47  
   45    46    47    48    49    50    51  
   46    47    48    49  
   47    48    49  
   48    49    50    51  
   49    50    51  
   50    51  
   51  
    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   0.097500   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  -0.217500   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   3.6000   0.3550  -0.007500   2.0300   1.8000   0.025682759  -1.666211680
   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  -0.107500   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   40   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660  -0.200000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.6000   0.3550  -0.900000   2.0300   1.8000   0.025682759  -1.666211680
   46   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
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   166.000  2.038
   33    37   240.000  1.763
   37    38   340.000  1.080
   37    39   549.000  1.340
   39    40   340.000  1.080
   39    41   317.000  1.510
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   268.000  1.529
   44    45   222.000  1.810
   44    46   340.000  1.090
   44    47   317.000  1.510
   47    48   340.000  1.080
   47    49   549.000  1.340
   49    50   340.000  1.080
   49    51   340.000  1.080
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    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    90.00000  106.02000
   33    37    38    40.00000  115.49800
   33    37    39    65.00000  122.11800
   37    39    40    35.00000  120.00000
   37    39    41    70.00000  124.00000
   39    37    38    35.00000  120.00000
   39    41    42    35.00000  109.50000
   39    41    43    35.00000  109.50000
   39    41    44    70.00000  112.02700
   41    39    40    35.00000  117.00000
   41    44    45    75.00000  111.63000
   41    44    46    37.50000  110.70000
   41    44    47    70.00000  112.02700
   43    41    42    33.00000  107.80000
   44    41    42    37.50000  110.70000
   44    41    43    37.50000  110.70000
   44    47    48    35.00000  117.00000
   44    47    49    70.00000  124.00000
   46    44    45    35.00000  109.50000
   47    44    45    75.00000  112.20000
   47    44    46    35.00000  109.50000
   47    49    50    35.00000  120.00000
   47    49    51    35.00000  120.00000
   49    47    48    35.00000  120.00000
   51    49    50    35.00000  117.00000
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   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  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  -3.49700 -1.0 2.0
   24    29    33    37   0.74750  1.0 3.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   1.00000 -1.0 2.0
   29    33    37    39   1.00000 -1.0 2.0
   33    37    39    40   7.00000 -1.0 2.0
   33    37    39    41   7.00000 -1.0 2.0
   37    39    41    42   0.00000  1.0 1.0
   37    39    41    43   0.00000  1.0 1.0
   37    39    41    44   0.09850  1.0 1.0
   37    39    41    44   0.15250 -1.0 2.0
   37    39    41    44  -0.50650  1.0 3.0
   38    37    39    40   7.00000 -1.0 2.0
   38    37    39    41   7.00000 -1.0 2.0
   39    41    44    45   0.56750  1.0 1.0
   39    41    44    45  -0.07550 -1.0 2.0
   39    41    44    45   0.20000  1.0 3.0
   39    41    44    46   0.15000  1.0 3.0
   39    41    44    47   0.31000  1.0 1.0
   39    41    44    47   0.14700 -1.0 2.0
   39    41    44    47   0.07550  1.0 3.0
   40    39    41    42   0.33100  1.0 3.0
   40    39    41    43   0.33100  1.0 3.0
   40    39    41    44   0.00000  1.0 1.0
   41    44    47    48   0.00000  1.0 1.0
   41    44    47    49   0.09850  1.0 1.0
   41    44    47    49   0.15250 -1.0 2.0
   41    44    47    49  -0.50650  1.0 3.0
   42    41    44    45   0.15000  1.0 3.0
   42    41    44    46   0.15000  1.0 3.0
   42    41    44    47   0.15000  1.0 3.0
   43    41    44    45   0.15000  1.0 3.0
   43    41    44    46   0.15000  1.0 3.0
   43    41    44    47   0.15000  1.0 3.0
   44    47    49    50   7.00000 -1.0 2.0
   44    47    49    51   7.00000 -1.0 2.0
   45    44    47    48   0.00000  1.0 1.0
   45    44    47    49   0.42700  1.0 1.0
   45    44    47    49  -0.70350 -1.0 2.0
   45    44    47    49  -0.43150  1.0 3.0
   46    44    47    48   0.33100  1.0 3.0
   46    44    47    49   0.00000  1.0 1.0
   48    47    49    50   7.00000 -1.0 2.0
   48    47    49    51   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
   33    38    37    39  15.00000 -1.0 2.0
   41    40    39    37  15.00000 -1.0 2.0
   44    48    47    49  15.00000 -1.0 2.0
   50    51    49    47  15.00000 -1.0 2.0
END
