REMARK  Name = BDB002574
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.019   1.059  -0.827  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.143   1.006   0.252  0.00  0.00    -0.295 N 
ATOM      3  C   LIG    1        0.793   2.118   0.425  0.00  0.00    +0.125 C 
ATOM      4  C   LIG    1        1.381   2.179   1.838  0.00  0.00    +0.128 C 
ATOM      5  N   LIG    1        2.042   0.900   2.226  0.00  0.00    -0.174 NA
ATOM      6  C   LIG    1        1.560  -0.311   1.508  0.00  0.00    +0.128 C 
ATOM      7  C   LIG    1        0.086  -0.174   1.098  0.00  0.00    +0.125 C 
ATOM      8  O   LIG    1       -0.968   1.941  -1.682  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -4.069  -1.924  -1.317  0.00  0.00    +0.162 A 
ATOM     10  C   LIG    1       -3.905  -1.289  -0.070  0.00  0.00    +0.162 A 
ATOM     11  C   LIG    1       -2.905  -0.317   0.087  0.00  0.00    +0.062 A 
ATOM     12  C   LIG    1       -2.061   0.017  -0.972  0.00  0.00    +0.041 A 
ATOM     13  C   LIG    1       -2.235  -0.591  -2.213  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1       -3.226  -1.562  -2.380  0.00  0.00    +0.050 A 
BRANCH   9  16
ATOM     15  C   LIG    1       -5.373  -3.341  -2.741  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1       -5.033  -2.890  -1.435  0.00  0.00    -0.491 OA
ENDBRANCH   9  16
BRANCH  10  17
ATOM     17  O   LIG    1       -4.608  -1.486   1.091  0.00  0.00    -0.491 OA
ATOM     18  C   LIG    1       -5.788  -2.277   1.054  0.00  0.00    +0.277 C 
ENDBRANCH  10  17
ENDBRANCH   1  12
BRANCH   5  19
ATOM     19  S   LIG    1        3.677   0.944   2.660  0.00  0.00    +0.061 S 
ATOM     20  O   LIG    1        3.896   2.112   3.486  0.00  0.00    -0.153 OA
ATOM     21  O   LIG    1        4.052  -0.379   3.113  0.00  0.00    -0.153 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.508   1.229   1.107  0.00  0.00    +0.106 A 
ATOM     23  C   LIG    1        4.746   2.539   0.677  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1        5.418   2.759  -0.528  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        5.865   1.673  -1.281  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1        6.694   1.948  -2.763  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1        5.655   0.367  -0.837  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        4.981   0.141   0.365  0.00  0.00    +0.030 A 
ENDBRANCH  19  22
ENDBRANCH   5  19
TORSDOF 5