REMARK  Name = BDB036890
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.354   1.580  -0.736  0.00  0.00    -0.178 NA
ATOM      2  H   LIG    1        0.075   2.291  -0.136  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   1   9
ATOM      3  O   LIG    1       -3.932  -0.348   2.873  0.00  0.00    -0.275 OA
ATOM      4  C   LIG    1       -3.116  -0.137   1.981  0.00  0.00    +0.219 C 
ATOM      5  N   LIG    1       -1.785   0.031   2.269  0.00  0.00    -0.255 N 
ATOM      6  H   LIG    1       -1.566   0.062   3.257  0.00  0.00    +0.158 HD
ATOM      7  C   LIG    1       -0.841   0.577   1.435  0.00  0.00    +0.238 C 
ATOM      8  O   LIG    1        0.203   1.053   1.879  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1       -1.175   0.566  -0.054  0.00  0.00    +0.163 C 
ATOM     10  C   LIG    1       -2.646   0.913  -0.240  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -3.504  -0.085   0.522  0.00  0.00    +0.098 C 
ENDBRANCH   1   9
BRANCH   1  12
ATOM     12  S   LIG    1        0.655   1.093  -1.983  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        1.410   2.255  -2.394  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1       -0.152   0.330  -2.909  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        1.781  -0.023  -1.181  0.00  0.00    +0.105 A 
ATOM     16  C   LIG    1        1.747  -1.389  -1.480  0.00  0.00    +0.030 A 
ATOM     17  C   LIG    1        2.639  -2.254  -0.843  0.00  0.00    +0.022 A 
ATOM     18  C   LIG    1        3.558  -1.750   0.079  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1        4.651  -2.821   0.864  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        3.600  -0.385   0.366  0.00  0.00    +0.022 A 
ATOM     21  C   LIG    1        2.713   0.486  -0.270  0.00  0.00    +0.030 A 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 3