REMARK  Name = BDB044000
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.869   1.207  -2.177  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.670   0.474  -1.149  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -3.099   0.367  -1.165  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1       -3.959   0.864  -2.129  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1       -3.600   1.359  -2.933  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -5.331   0.717  -2.057  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1       -5.901  -0.008  -0.878  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1       -5.045  -0.520   0.116  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -5.604  -1.193   1.210  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -6.990  -1.352   1.307  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -7.830  -0.842   0.317  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -7.288  -0.170  -0.778  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1       -6.058   1.168  -2.937  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -3.611  -0.303  -0.077  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1       -2.388  -0.814   0.977  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1       -1.151  -0.182  -0.034  0.00  0.00    +0.079 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1        0.229  -0.387   0.385  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1        1.104  -0.670  -0.647  0.00  0.00    -0.310 N 
ATOM     19  H   LIG    1        0.715  -0.911  -1.548  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1        0.608  -0.347   1.553  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.490  -1.017  -0.388  0.00  0.00    +0.120 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.342   0.205   0.008  0.00  0.00    +0.103 C 
BRANCH  22  23
ATOM     23  N   LIG    1        4.770  -0.124   0.162  0.00  0.00    -0.297 NA
ATOM     24  C   LIG    1        5.052  -0.869   1.412  0.00  0.00    +0.112 C 
ATOM     25  C   LIG    1        5.656  -0.001   2.530  0.00  0.00    +0.175 C 
ATOM     26  O   LIG    1        6.890   0.624   2.151  0.00  0.00    -0.377 OA
ATOM     27  C   LIG    1        6.969   0.905   0.747  0.00  0.00    +0.175 C 
ATOM     28  C   LIG    1        5.589   1.108   0.104  0.00  0.00    +0.112 C 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  17
TORSDOF 4