REMARK  Name = BDB052545
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.453  -2.052  -1.884  0.00  0.00    -0.262 OA
ATOM      2  C   LIG    1        2.876  -1.046  -1.504  0.00  0.00    +0.286 C 
ATOM      3  N   LIG    1        3.429   0.177  -1.242  0.00  0.00    -0.224 N 
ATOM      4  C   LIG    1        2.579   1.178  -0.839  0.00  0.00    +0.261 C 
ATOM      5  O   LIG    1        2.894   2.332  -0.583  0.00  0.00    -0.269 OA
ATOM      6  C   LIG    1        1.186   0.661  -0.761  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        0.164   1.446  -0.395  0.00  0.00    +0.028 C 
ATOM      8  S   LIG    1        1.145  -0.994  -1.225  0.00  0.00    -0.026 S 
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1       -1.242   1.044  -0.299  0.00  0.00    -0.024 A 
ATOM     10  C   LIG    1       -2.184   1.638  -1.142  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1       -3.534   1.280  -1.056  0.00  0.00    +0.009 A 
ATOM     12  C   LIG    1       -3.975   0.327  -0.125  0.00  0.00    -0.018 A 
ATOM     13  C   LIG    1       -3.018  -0.254   0.724  0.00  0.00    +0.009 A 
ATOM     14  C   LIG    1       -1.668   0.102   0.642  0.00  0.00    +0.008 A 
BRANCH  12  15
ATOM     15  C   LIG    1       -5.395  -0.051  -0.038  0.00  0.00    -0.018 A 
ATOM     16  C   LIG    1       -6.394   0.922   0.134  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -7.742   0.563   0.217  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -8.115  -0.775   0.128  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -7.140  -1.756  -0.043  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.793  -1.396  -0.125  0.00  0.00    +0.008 A 
ENDBRANCH  12  15
ENDBRANCH   7   9
BRANCH   3  21
ATOM     21  C   LIG    1        4.853   0.398  -1.366  0.00  0.00    +0.152 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.577   0.095  -0.073  0.00  0.00    -0.028 A 
ATOM     23  C   LIG    1        5.743   1.091   0.900  0.00  0.00    +0.025 A 
ATOM     24  C   LIG    1        6.388   0.798   2.102  0.00  0.00    +0.041 A 
ATOM     25 CL   LIG    1        6.588   2.029   3.287  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1        6.869  -0.485   2.351  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        6.700  -1.485   1.394  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        6.055  -1.198   0.190  0.00  0.00    +0.005 A 
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 4