REMARK  Name = BDB004407
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.736   1.459  -1.475  0.00  0.00    +0.172 A 
ATOM      2  N   LIG    1        0.546   1.847  -2.780  0.00  0.00    -0.301 N 
ATOM      3  H   LIG    1        1.112   2.588  -3.163  0.00  0.00    +0.171 HD
ATOM      4  C   LIG    1       -0.389   1.272  -3.611  0.00  0.00    +0.263 A 
ATOM      5  O   LIG    1       -0.558   1.621  -4.771  0.00  0.00    -0.267 OA
ATOM      6  C   LIG    1       -1.133   0.231  -2.964  0.00  0.00    +0.103 A 
ATOM      7  C   LIG    1       -2.155  -0.623  -3.363  0.00  0.00    +0.150 A 
ATOM      8  N   LIG    1       -2.535  -1.440  -2.379  0.00  0.00    -0.172 NA
ATOM      9  N   LIG    1       -1.735  -1.117  -1.311  0.00  0.00    -0.214 N 
ATOM     10  C   LIG    1       -0.863  -0.082  -1.651  0.00  0.00    +0.171 A 
ATOM     11  N   LIG    1        0.075   0.524  -0.868  0.00  0.00    -0.204 NA
ENDROOT
BRANCH   9  12
ATOM     12  C   LIG    1       -1.885  -1.823  -0.079  0.00  0.00    +0.069 A 
ATOM     13  C   LIG    1       -1.085  -1.546   1.036  0.00  0.00    +0.047 A 
ATOM     14  C   LIG    1       -1.271  -2.257   2.224  0.00  0.00    +0.043 A 
ATOM     15 CL   LIG    1       -0.285  -1.899   3.590  0.00  0.00    -0.083 Cl
ATOM     16  C   LIG    1       -2.244  -3.250   2.318  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -3.041  -3.537   1.213  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1       -2.864  -2.828   0.021  0.00  0.00    +0.028 A 
ENDBRANCH   9  12
BRANCH   1  19
ATOM     19  S   LIG    1        1.984   2.394  -0.710  0.00  0.00    -0.075 S 
BRANCH  19  21
ATOM     20  C   LIG    1        1.340   1.815   1.924  0.00  0.00    +0.029 C 
ATOM     21  C   LIG    1        2.291   1.407   0.803  0.00  0.00    +0.137 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.747   1.604   1.222  0.00  0.00    +0.224 C 
ATOM     23  O   LIG    1        4.567   0.690   1.240  0.00  0.00    -0.275 OA
ATOM     24  N   LIG    1        4.119   2.866   1.595  0.00  0.00    -0.328 N 
ATOM     25  H   LIG    1        5.110   2.999   1.758  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1        3.598   3.663   1.254  0.00  0.00    +0.145 HD
ENDBRANCH  21  22
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 4