REMARK  Name = BDB059841
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.836  -1.003   2.693  0.00  0.00    -0.198 N 
ATOM      2  H   LIG    1        1.012  -0.637   3.623  0.00  0.00    +0.175 HD
ENDROOT
BRANCH   1   6
ATOM      3  C   LIG    1       -1.579   1.131   1.457  0.00  0.00    +0.253 A 
ATOM      4  N   LIG    1       -1.551   0.256   0.396  0.00  0.00    -0.311 N 
ATOM      5  C   LIG    1       -0.626  -0.709   0.695  0.00  0.00    +0.134 A 
ATOM      6  C   LIG    1       -0.124  -0.382   1.928  0.00  0.00    +0.158 A 
ATOM      7  N   LIG    1       -0.723   0.752   2.397  0.00  0.00    -0.195 NA
BRANCH   4   8
ATOM      8  C   LIG    1       -2.312   0.348  -0.840  0.00  0.00    +0.090 C 
ATOM      9  C   LIG    1       -2.967  -0.976  -1.278  0.00  0.00    +0.025 C 
ATOM     10  C   LIG    1       -2.231  -1.391  -2.546  0.00  0.00    +0.002 C 
ATOM     11  C   LIG    1       -1.879  -0.065  -3.197  0.00  0.00    +0.002 C 
ATOM     12  C   LIG    1       -1.438   0.799  -2.024  0.00  0.00    +0.025 C 
ENDBRANCH   4   8
BRANCH   3  14
ATOM     13  C   LIG    1       -2.148   3.321   3.095  0.00  0.00    +0.204 C 
ATOM     14  S   LIG    1       -2.590   2.579   1.548  0.00  0.00    +0.027 S 
ATOM     15  O   LIG    1       -2.136   3.420   0.458  0.00  0.00    -0.167 OA
ATOM     16  O   LIG    1       -3.952   2.088   1.617  0.00  0.00    -0.167 OA
ENDBRANCH   3  14
ENDBRANCH   1   6
BRANCH   1  17
ATOM     17  S   LIG    1        1.877  -2.199   2.175  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1        1.127  -3.251   1.528  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.727  -2.501   3.311  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        2.901  -1.329   1.008  0.00  0.00    +0.152 A 
ATOM     21  C   LIG    1        2.800  -1.493  -0.373  0.00  0.00    +0.162 A 
ATOM     22  C   LIG    1        3.666  -0.779  -1.214  0.00  0.00    +0.085 A 
ATOM     23 CL   LIG    1        3.549  -0.952  -2.929  0.00  0.00    -0.080 Cl
ATOM     24  C   LIG    1        4.629   0.083  -0.692  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1        4.730   0.231   0.688  0.00  0.00    +0.021 A 
ATOM     26 BR   LIG    1        6.032   1.393   1.413  0.00  0.00    -0.050 Br
ATOM     27  C   LIG    1        3.879  -0.470   1.540  0.00  0.00    +0.048 A 
BRANCH  21  28
ATOM     28  O   LIG    1        1.867  -2.323  -0.926  0.00  0.00    -0.503 OA
ATOM     29  H   LIG    1        2.026  -2.376  -1.887  0.00  0.00    +0.292 HD
ENDBRANCH  21  28
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 6