REMARK  Name = BDB054026
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.989  -1.299  -0.249  0.00  0.00    +0.234 A 
ATOM      2  N   LIG    1       -1.230  -0.197  -0.956  0.00  0.00    -0.133 NA
ATOM      3  N   LIG    1       -0.514   0.757  -0.321  0.00  0.00    -0.260 N 
ATOM      4  C   LIG    1        0.240   0.260   0.720  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -0.092  -1.080   0.804  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  O   LIG    1       -1.554  -2.486  -0.555  0.00  0.00    -0.473 OA
BRANCH   6   8
ATOM      7  C   LIG    1       -3.364  -3.670  -1.528  0.00  0.00    +0.051 C 
ATOM      8  C   LIG    1       -2.392  -2.506  -1.715  0.00  0.00    +0.169 C 
ATOM      9  C   LIG    1       -1.551  -2.730  -2.970  0.00  0.00    +0.051 C 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   3  10
ATOM     10  C   LIG    1       -0.575   2.128  -0.829  0.00  0.00    +0.180 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -1.471   3.015   0.007  0.00  0.00    -0.008 A 
ATOM     12  C   LIG    1       -1.044   4.246   0.534  0.00  0.00    +0.047 A 
ATOM     13 CL   LIG    1        0.560   4.844   0.287  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1       -1.911   5.046   1.285  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -3.220   4.629   1.508  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -4.285   5.614   2.432  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -3.673   3.423   0.984  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -2.807   2.626   0.233  0.00  0.00    +0.008 A 
ENDBRANCH  10  11
ENDBRANCH   3  10
BRANCH   4  19
ATOM     19  C   LIG    1        1.185   1.060   1.557  0.00  0.00    +0.064 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.577   1.140   0.939  0.00  0.00    +0.103 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.356  -0.127   1.204  0.00  0.00    +0.232 C 
ATOM     22  N   LIG    1        3.236  -1.118   0.220  0.00  0.00    -0.190 N 
ATOM     23  H   LIG    1        2.630  -0.985  -0.586  0.00  0.00    +0.176 HD
ATOM     24  O   LIG    1        4.052  -0.265   2.200  0.00  0.00    -0.274 OA
BRANCH  22  25
ATOM     25  S   LIG    1        3.625  -2.713   0.454  0.00  0.00    +0.042 S 
ATOM     26  O   LIG    1        3.310  -3.361  -0.802  0.00  0.00    -0.155 OA
ATOM     27  O   LIG    1        3.021  -3.160   1.688  0.00  0.00    -0.155 OA
ATOM     28  C   LIG    1        5.399  -2.683   0.620  0.00  0.00    +0.218 C 
ENDBRANCH  22  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 8