REMARK  Name = BDB058239
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.572  -0.144  -0.973  0.00  0.00    -0.217 N 
ATOM      2  C   LIG    1       -1.293  -0.720  -2.219  0.00  0.00    +0.150 C 
ATOM      3  S   LIG    1       -2.364  -1.377  -3.338  0.00  0.00    -0.018 S 
ATOM      4  N   LIG    1        0.029  -0.815  -2.567  0.00  0.00    -0.263 N 
ATOM      5  H   LIG    1        0.229  -1.221  -3.474  0.00  0.00    +0.157 HD
ATOM      6  C   LIG    1        1.132  -0.514  -1.826  0.00  0.00    +0.255 C 
ATOM      7  O   LIG    1        2.248  -0.691  -2.297  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1        0.845  -0.002  -0.473  0.00  0.00    +0.100 C 
ATOM      9  C   LIG    1        1.794   0.279   0.448  0.00  0.00    +0.018 C 
ATOM     10  C   LIG    1       -0.573   0.240  -0.061  0.00  0.00    +0.262 C 
ATOM     11  O   LIG    1       -0.805   0.782   1.023  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  17
ATOM     12  C   LIG    1       -7.010   0.910   0.681  0.00  0.00    +0.045 C 
ATOM     13  C   LIG    1       -5.593   0.625   0.270  0.00  0.00    -0.032 A 
ATOM     14  C   LIG    1       -4.711  -0.093   1.090  0.00  0.00    +0.046 A 
ATOM     15 CL   LIG    1       -5.207  -0.701   2.630  0.00  0.00    -0.083 Cl
ATOM     16  C   LIG    1       -3.397  -0.343   0.681  0.00  0.00    +0.044 A 
ATOM     17  C   LIG    1       -2.934   0.108  -0.563  0.00  0.00    +0.045 A 
ATOM     18  C   LIG    1       -3.810   0.841  -1.374  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1       -5.124   1.092  -0.965  0.00  0.00    +0.006 A 
ENDBRANCH   1  17
BRANCH   9  20
ATOM     20  C   LIG    1        3.238   0.146   0.347  0.00  0.00    +0.004 C 
ATOM     21  C   LIG    1        4.061   0.471   1.357  0.00  0.00    +0.046 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.477   0.346   1.274  0.00  0.00    +0.128 A 
ATOM     23  O   LIG    1        6.288   0.681   2.339  0.00  0.00    -0.464 OA
ATOM     24  C   LIG    1        7.577   0.467   1.987  0.00  0.00    +0.195 A 
ATOM     25  C   LIG    1        7.650  -0.006   0.703  0.00  0.00    +0.042 A 
ATOM     26  C   LIG    1        6.312  -0.084   0.247  0.00  0.00    +0.049 A 
ENDBRANCH  21  22
ENDBRANCH   9  20
TORSDOF 3