REMARK  Name = BDB047948
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.015  -1.444  -1.770  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.179  -0.075  -1.456  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -1.141   0.294  -0.480  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.262   1.663  -0.150  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -0.487   2.646  -0.767  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.430   2.285  -1.741  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -1.938  -0.708   0.148  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -1.758  -2.051  -0.218  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.579   0.942  -2.084  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -0.804  -2.419  -1.162  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -2.920  -0.336   1.087  0.00  0.00    -0.329 N 
ATOM     12  C   LIG    1       -4.251  -0.138   0.473  0.00  0.00    +0.119 C 
ATOM     13  C   LIG    1       -5.248  -0.570   1.543  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1       -4.487  -1.660   2.289  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1       -3.053  -1.139   2.313  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -5.627   0.585   2.434  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1       -5.476   0.665   3.642  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -6.260   1.570   1.764  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1       -6.464   2.234   2.457  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        1.029  -1.863  -2.670  0.00  0.00    -0.215 N 
ATOM     21  H   LIG    1        0.715  -2.578  -3.327  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.444  -2.458  -1.925  0.00  0.00    +0.079 S 
ATOM     23  O   LIG    1        2.081  -3.577  -1.081  0.00  0.00    -0.149 OA
ATOM     24  O   LIG    1        3.409  -2.635  -2.991  0.00  0.00    -0.149 OA
BRANCH  22  35
ATOM     25  C   LIG    1        4.553   0.169  -2.506  0.00  0.00    +0.047 C 
ATOM     26  C   LIG    1        3.978  -0.111  -1.153  0.00  0.00    -0.009 A 
ATOM     27  C   LIG    1        4.227   0.691   0.029  0.00  0.00    -0.005 A 
ATOM     28  C   LIG    1        3.547   0.192   1.143  0.00  0.00    +0.022 A 
ATOM     29  C   LIG    1        3.626   0.814   2.405  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1        4.408   1.961   2.549  0.00  0.00    +0.021 A 
ATOM     31  C   LIG    1        5.095   2.474   1.461  0.00  0.00    +0.042 A 
ATOM     32 CL   LIG    1        6.058   3.889   1.649  0.00  0.00    -0.084 Cl
ATOM     33  S   LIG    1        2.656  -1.220   0.755  0.00  0.00    -0.068 S 
ATOM     34  C   LIG    1        5.017   1.857   0.209  0.00  0.00    +0.029 A 
ATOM     35  C   LIG    1        3.131  -1.178  -0.881  0.00  0.00    +0.150 A 
ENDBRANCH  22  35
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6