REMARK  Name = BDB039872
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.024   2.242  -1.139  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -1.381   3.281  -0.200  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.576   2.566  -2.479  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   6
ATOM      4  C   LIG    1       -2.928  -1.199  -2.096  0.00  0.00    -0.043 A 
ATOM      5  C   LIG    1       -1.972  -0.184  -1.939  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1       -2.304   1.029  -1.307  0.00  0.00    +0.150 A 
ATOM      7  C   LIG    1       -3.597   1.238  -0.837  0.00  0.00    +0.147 A 
ATOM      8  C   LIG    1       -4.561   0.241  -1.012  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -4.227  -0.971  -1.623  0.00  0.00    +0.007 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -3.319  -2.689  -4.090  0.00  0.00    +0.012 C 
ATOM     11  C   LIG    1       -2.545  -2.498  -2.784  0.00  0.00    +0.013 C 
ATOM     12  C   LIG    1       -2.728  -3.703  -1.857  0.00  0.00    +0.012 C 
ENDBRANCH   4  11
BRANCH   7  13
ATOM     13  O   LIG    1       -3.990   2.434  -0.309  0.00  0.00    -0.490 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -4.172   2.344   1.110  0.00  0.00    +0.232 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -4.377   3.730   1.639  0.00  0.00    +0.027 C 
ATOM     16  C   LIG    1       -5.710   4.419   1.493  0.00  0.00    +0.007 C 
ATOM     17  C   LIG    1       -5.239   3.977   2.852  0.00  0.00    +0.007 C 
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   7  13
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  N   LIG    1        0.224   1.390  -0.460  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1        1.075   1.359  -1.014  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        0.182   0.781   0.795  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1       -0.825   0.728   1.486  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        1.451   0.192   1.159  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        2.508   0.274   0.287  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        3.564  -0.354   0.875  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        3.200  -0.849   2.116  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        4.166  -1.534   2.860  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        5.456  -1.681   2.312  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        5.833  -1.162   1.054  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.837  -0.490   0.317  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1        1.839  -0.495   2.294  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1        7.128  -1.345   0.543  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1        7.543  -0.584  -0.635  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1        8.205  -1.715   1.462  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 8