REMARK  Name = BDB039732
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.380  -0.598   0.808  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.681  -0.962  -0.506  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.934  -1.058  -1.189  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -2.231  -0.429   1.669  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.552  -0.064   0.265  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.321  -0.357  -0.354  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.153  -0.304   0.411  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.118   0.009   1.760  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.754  -0.052   2.140  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.037  -0.398   1.010  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.330   0.288   2.401  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        0.896  -0.551  -0.051  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.518   0.241   1.643  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.936   0.560   0.110  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.762  -0.116  -0.443  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.738  -0.250  -1.898  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -3.177  -1.444  -1.028  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -3.612  -2.484  -0.123  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.025  -1.682  -2.447  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.187  -0.001  -0.850  0.00  0.00    +0.123 A 
ATOM     21  C   LIG    1       -5.514  -0.096  -0.424  0.00  0.00    +0.085 A 
ATOM     22  C   LIG    1       -6.246   1.073  -0.169  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1       -5.668   2.325  -0.377  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -4.358   2.419  -0.845  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.615   1.261  -1.081  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -6.234  -1.370  -0.267  0.00  0.00    +0.339 C 
ATOM     27  O   LIG    1       -6.963  -1.675   0.655  0.00  0.00    -0.245 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -6.093  -2.126  -1.367  0.00  0.00    -0.477 OA
ATOM     29  H   LIG    1       -6.569  -2.957  -1.155  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6