REMARK  Name = BDB058331
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.681  -0.253  -1.369  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1       -2.946  -0.455  -0.804  0.00  0.00    +0.030 A 
ATOM      3  C   LIG    1       -3.046  -0.928   0.510  0.00  0.00    +0.061 A 
ATOM      4  C   LIG    1       -1.886  -1.205   1.245  0.00  0.00    +0.039 A 
ATOM      5  C   LIG    1       -0.631  -1.027   0.662  0.00  0.00    +0.050 A 
ATOM      6  C   LIG    1       -0.524  -0.552  -0.642  0.00  0.00    +0.039 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -0.671  -0.182  -3.510  0.00  0.00    -0.245 OA
ATOM      8  C   LIG    1       -1.527   0.240  -2.754  0.00  0.00    +0.337 C 
BRANCH   8   9
ATOM      9  O   LIG    1       -2.390   1.226  -3.072  0.00  0.00    -0.477 OA
ATOM     10  H   LIG    1       -2.913   1.585  -2.332  0.00  0.00    +0.295 HD
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   3  11
ATOM     11  C   LIG    1       -4.356  -1.153   1.163  0.00  0.00    +0.337 C 
ATOM     12  O   LIG    1       -4.528  -1.656   2.256  0.00  0.00    -0.245 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -5.384  -0.725   0.412  0.00  0.00    -0.477 OA
ATOM     14  H   LIG    1       -6.177  -0.929   0.955  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH   3  11
BRANCH   5  15
ATOM     15  N   LIG    1        0.536  -1.260   1.441  0.00  0.00    -0.216 N 
ATOM     16  H   LIG    1        0.509  -2.023   2.119  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        1.312   0.087   2.119  0.00  0.00    +0.072 S 
ATOM     18  O   LIG    1        0.349   1.154   2.284  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.086  -0.415   3.234  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        2.464   0.545   0.848  0.00  0.00    +0.109 A 
ATOM     21  C   LIG    1        2.298   1.748   0.153  0.00  0.00    +0.030 A 
ATOM     22  C   LIG    1        3.214   2.098  -0.841  0.00  0.00    +0.022 A 
ATOM     23  C   LIG    1        4.289   1.253  -1.125  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1        5.418   1.691  -2.347  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1        4.460   0.060  -0.422  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1        3.546  -0.297   0.573  0.00  0.00    +0.030 A 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   5  15
TORSDOF 7