REMARK  Name = BDB041459
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.043  -1.623   0.249  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.655  -1.974   1.407  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1        0.248  -1.950   2.333  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.469  -1.577  -0.859  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -3.712  -1.149  -0.594  0.00  0.00    -0.042 A 
ATOM      6  C   LIG    1       -4.251  -0.737   0.643  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1       -3.388  -0.602   1.750  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1       -2.021  -0.875   1.649  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.485  -1.298   0.432  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1       -2.333  -1.428  -0.678  0.00  0.00    +0.017 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -5.169  -2.725  -1.904  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1       -4.545  -1.339  -1.842  0.00  0.00    +0.032 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1       -5.718  -0.420   0.850  0.00  0.00    +0.178 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -5.938   1.009   1.037  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1       -6.131   1.507   2.279  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1       -6.323   2.812   2.069  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1       -6.265   3.151   0.706  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1       -6.021   1.963   0.060  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1        2.296  -2.246   1.469  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1        2.614  -3.313   0.543  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.630  -2.381   2.873  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.008  -0.730   0.887  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1        2.718   0.480   1.522  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        3.312   1.641   1.023  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        4.183   1.591  -0.076  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        4.486   0.383  -0.721  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1        3.877  -0.780  -0.215  0.00  0.00    +0.036 A 
BRANCH  26  28
ATOM     28  C   LIG    1        5.426   0.296  -1.936  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1        4.656  -0.268  -3.149  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1        6.613  -0.637  -1.609  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1        6.020   1.657  -2.363  0.00  0.00    +0.015 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1        1.834   0.466   2.567  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1        1.856   1.587   3.444  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8