REMARK  Name = BDB012235
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.483   1.422  -2.713  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -2.682   0.214  -2.839  0.00  0.00    +0.224 C 
ATOM      3  N   LIG    1       -1.693  -0.728  -2.631  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1       -2.006  -1.690  -2.567  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.431  -0.374  -2.003  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        0.635  -1.424  -2.333  0.00  0.00    +0.023 C 
ATOM      7  C   LIG    1        1.964  -1.117  -1.646  0.00  0.00    +0.015 C 
ATOM      8  C   LIG    1        1.793  -0.970  -0.128  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1        0.725   0.079   0.208  0.00  0.00    +0.015 C 
ATOM     10  C   LIG    1       -0.602  -0.226  -0.484  0.00  0.00    +0.023 C 
BRANCH   8  11
ATOM     11  C   LIG    1        3.090  -0.649   0.530  0.00  0.00    +0.221 A 
ATOM     12  O   LIG    1        3.704   0.528   0.194  0.00  0.00    -0.420 OA
ATOM     13  C   LIG    1        4.834   0.485   0.971  0.00  0.00    +0.248 A 
ATOM     14  N   LIG    1        4.899  -0.610   1.702  0.00  0.00    -0.107 NA
ATOM     15  N   LIG    1        3.767  -1.346   1.416  0.00  0.00    -0.112 NA
BRANCH  13  16
ATOM     16  C   LIG    1        5.758   1.608   0.876  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1        6.929   1.610   1.649  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        7.833   2.674   1.577  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        7.577   3.749   0.731  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        6.419   3.764  -0.044  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        5.515   2.700   0.028  0.00  0.00    +0.013 A 
ENDBRANCH  13  16
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  22
ATOM     22  C   LIG    1       -4.015  -0.322  -3.343  0.00  0.00    +0.173 C 
BRANCH  22  23
ATOM     23  S   LIG    1       -4.412  -2.000  -2.758  0.00  0.00    -0.078 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.698  -1.694  -1.074  0.00  0.00    +0.170 A 
ATOM     25  N   LIG    1       -5.321  -2.731  -0.454  0.00  0.00    -0.301 N 
ATOM     26  H   LIG    1       -5.576  -3.549  -0.985  0.00  0.00    +0.171 HD
ATOM     27  C   LIG    1       -5.634  -2.718   0.879  0.00  0.00    +0.260 A 
ATOM     28  O   LIG    1       -6.197  -3.658   1.427  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -5.244  -1.499   1.611  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1       -4.606  -0.489   0.884  0.00  0.00    +0.079 A 
ATOM     31  C   LIG    1       -4.221   0.675   1.550  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1       -4.470   0.824   2.918  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -5.108  -0.193   3.631  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -5.498  -1.362   2.979  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1       -4.334  -0.607  -0.489  0.00  0.00    -0.223 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   2  22
TORSDOF 6