REMARK  Name = BDB003127
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.803  -0.035   0.642  0.00  0.00    +0.151 A 
ATOM      2  C   LIG    1        1.790   0.691   0.048  0.00  0.00    +0.197 A 
ATOM      3  C   LIG    1        1.265   0.228  -1.140  0.00  0.00    +0.137 A 
ATOM      4  N   LIG    1        1.744  -0.892  -1.729  0.00  0.00    -0.226 NA
ATOM      5  C   LIG    1        2.747  -1.517  -1.100  0.00  0.00    +0.224 A 
ATOM      6  N   LIG    1        3.297  -1.142   0.064  0.00  0.00    -0.219 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        3.436   0.332   1.827  0.00  0.00    -0.341 N 
ATOM      8  H   LIG    1        2.791   0.512   2.594  0.00  0.00    +0.144 HD
ATOM      9  H   LIG    1        4.115  -0.387   2.070  0.00  0.00    +0.144 HD
ENDBRANCH   1   7
BRANCH   2  10
ATOM     10  N   LIG    1        1.294   1.871   0.676  0.00  0.00    +0.062 N 
ATOM     11  O   LIG    1        0.731   1.728   1.772  0.00  0.00    -0.126 OA
ATOM     12  O   LIG    1        1.461   2.948   0.090  0.00  0.00    -0.126 OA
ENDBRANCH   2  10
BRANCH   3  13
ATOM     13  S   LIG    1       -0.095   0.985  -2.017  0.00  0.00    -0.068 S 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.469   0.336  -1.086  0.00  0.00    +0.014 A 
ATOM     15  C   LIG    1       -2.242   1.196  -0.298  0.00  0.00    +0.016 A 
ATOM     16  C   LIG    1       -3.319   0.697   0.440  0.00  0.00    +0.021 A 
ATOM     17  C   LIG    1       -3.627  -0.661   0.385  0.00  0.00    +0.041 A 
ATOM     18 CL   LIG    1       -4.952  -1.275   1.294  0.00  0.00    -0.084 Cl
ATOM     19  C   LIG    1       -2.870  -1.524  -0.406  0.00  0.00    +0.021 A 
ATOM     20  C   LIG    1       -1.793  -1.025  -1.143  0.00  0.00    +0.016 A 
ENDBRANCH  13  14
ENDBRANCH   3  13
TORSDOF 4