REMARK  Name = BDB046946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.471   0.569   0.323  0.00  0.00    -0.023 A 
ATOM      2  C   LIG    1        1.477   0.953  -0.576  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1        2.688   0.237  -0.573  0.00  0.00    +0.039 A 
ATOM      4  C   LIG    1        2.915  -0.829   0.300  0.00  0.00    +0.078 A 
ATOM      5  N   LIG    1        4.153  -1.439   0.185  0.00  0.00    -0.247 NA
ATOM      6  C   LIG    1        4.849  -0.841  -0.754  0.00  0.00    +0.157 A 
ATOM      7  C   LIG    1        1.898  -1.190   1.205  0.00  0.00    +0.029 A 
ATOM      8  S   LIG    1        4.087   0.466  -1.555  0.00  0.00    -0.075 S 
ATOM      9  C   LIG    1        0.688  -0.486   1.211  0.00  0.00    +0.010 A 
ENDROOT
BRANCH   1  13
ATOM     10  O   LIG    1       -3.339   2.727   0.476  0.00  0.00    -0.245 OA
ATOM     11  C   LIG    1       -3.225   1.580   0.087  0.00  0.00    +0.335 C 
ATOM     12  C   LIG    1       -1.990   0.766   0.094  0.00  0.00    +0.040 C 
ATOM     13  C   LIG    1       -0.790   1.315   0.329  0.00  0.00    +0.018 C 
ATOM     14  C   LIG    1       -2.365  -0.627  -0.242  0.00  0.00    +0.083 C 
ATOM     15  C   LIG    1       -3.673  -0.396  -0.960  0.00  0.00    +0.237 C 
ATOM     16  O   LIG    1       -4.225   0.808  -0.422  0.00  0.00    -0.461 OA
ENDBRANCH   1  13
TORSDOF 1