REMARK  Name = BDB039751
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.173  -0.315   0.276  0.00  0.00    -0.183 N 
ATOM      2  H   LIG    1       -0.257  -0.481   0.691  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.234  -0.082  -1.103  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -2.279   0.083  -1.714  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.079  -0.018  -1.704  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.189  -0.181  -0.912  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.279  -0.075  -1.722  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.888   0.158  -3.030  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.887   0.300  -3.998  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.234   0.195  -3.596  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.633  -0.059  -2.266  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.608  -0.182  -1.305  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.471   0.193  -3.013  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.988  -0.139  -1.909  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.981  -0.386  -2.955  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.348  -0.621  -0.576  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.428  -0.812   1.227  0.00  0.00    +0.052 S 
ATOM     18  O   LIG    1       -3.326  -1.623   0.435  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -1.772  -1.381   2.389  0.00  0.00    -0.155 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.864   1.494   0.559  0.00  0.00    +0.039 C 
ATOM     21  C   LIG    1       -3.246   0.735   1.728  0.00  0.00    +0.179 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.257   0.373   2.812  0.00  0.00    -0.004 A 
ATOM     23  C   LIG    1       -3.998   0.585   4.181  0.00  0.00    +0.047 A 
ATOM     24 CL   LIG    1       -2.526   1.298   4.743  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -4.936   0.230   5.155  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1       -6.144  -0.347   4.778  0.00  0.00    +0.042 A 
ATOM     27 CL   LIG    1       -7.298  -0.782   5.978  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -6.424  -0.575   3.436  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -5.488  -0.220   2.461  0.00  0.00    +0.008 A 
ENDBRANCH  21  22
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5