REMARK  Name = BDB039726
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.105   0.528  -0.816  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        1.218  -0.698  -1.473  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.391  -1.273  -1.608  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.054   1.250  -0.552  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.802   0.486   0.128  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.675  -0.177  -0.398  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.424   0.436  -0.293  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.209   1.673   0.290  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.816   1.917   0.186  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.263   0.822  -0.452  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.315   2.358   0.805  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.250  -0.087  -0.743  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.584   1.754   0.709  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -7.134   0.429   0.935  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.089  -0.067   0.040  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.247  -1.449  -0.410  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        2.611  -1.327  -2.102  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        3.161  -0.378  -3.041  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.249  -2.660  -2.545  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.644  -1.528  -0.688  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.731  -0.714  -0.439  0.00  0.00    +0.150 A 
ATOM     22  O   LIG    1        5.173   0.324  -1.214  0.00  0.00    -0.489 OA
ATOM     23  C   LIG    1        6.103   1.032  -0.366  0.00  0.00    +0.234 C 
ATOM     24  C   LIG    1        6.642   0.061   0.680  0.00  0.00    +0.080 C 
ATOM     25  C   LIG    1        5.524  -0.911   0.688  0.00  0.00    -0.001 A 
ATOM     26  C   LIG    1        5.265  -1.932   1.587  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        4.173  -2.767   1.344  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        3.367  -2.571   0.211  0.00  0.00    +0.032 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4