REMARK  Name = BDB046769
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.601  -0.848   1.489  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        1.722  -1.653   1.254  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        2.944  -1.324   1.849  0.00  0.00    +0.109 A 
ATOM      4  C   LIG    1        3.052  -0.224   2.703  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        1.928   0.560   2.959  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.705   0.250   2.357  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -1.526  -0.154   0.546  0.00  0.00    -0.279 N 
ATOM      8  H   LIG    1       -1.198   0.791   0.718  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -0.681  -1.210   0.815  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -0.870  -2.384   0.517  0.00  0.00    -0.270 OA
BRANCH   7  12
ATOM     11  C   LIG    1       -3.428   1.057  -0.290  0.00  0.00    +0.142 A 
ATOM     12  C   LIG    1       -2.808  -0.190  -0.051  0.00  0.00    +0.076 A 
ATOM     13  C   LIG    1       -3.467  -1.375  -0.393  0.00  0.00    +0.038 A 
ATOM     14  C   LIG    1       -4.737  -1.331  -0.981  0.00  0.00    +0.019 A 
ATOM     15  C   LIG    1       -5.343  -0.091  -1.219  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1       -4.694   1.098  -0.875  0.00  0.00    +0.048 A 
BRANCH  14  17
ATOM     17  C   LIG    1       -5.479  -2.569  -1.366  0.00  0.00    +0.160 C 
ATOM     18  O   LIG    1       -6.594  -2.475  -1.876  0.00  0.00    -0.292 OA
ATOM     19  C   LIG    1       -4.843  -3.913  -1.121  0.00  0.00    +0.091 C 
ENDBRANCH  14  17
BRANCH  11  20
ATOM     20  O   LIG    1       -2.697   2.159   0.090  0.00  0.00    -0.490 OA
BRANCH  20  22
ATOM     21  C   LIG    1       -2.308   4.492   0.363  0.00  0.00    +0.048 C 
ATOM     22  C   LIG    1       -3.285   3.441  -0.131  0.00  0.00    +0.226 C 
ENDBRANCH  20  22
ENDBRANCH  11  20
ENDBRANCH   7  12
ENDBRANCH   1   9
BRANCH   3  23
ATOM     23  S   LIG    1        4.367  -2.340   1.522  0.00  0.00    +0.072 S 
ATOM     24  O   LIG    1        5.443  -1.898   2.382  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        3.921  -3.717   1.526  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  N   LIG    1        4.740  -1.966  -0.080  0.00  0.00    -0.216 N 
ATOM     27  H   LIG    1        4.308  -2.614  -0.737  0.00  0.00    +0.174 HD
BRANCH  26  28
ATOM     28  C   LIG    1        4.890  -0.608  -0.475  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1        5.858   0.213   0.103  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1        5.965   1.548  -0.289  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        5.108   2.061  -1.262  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        4.146   1.238  -1.848  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        4.039  -0.097  -1.456  0.00  0.00    +0.024 A 
ENDBRANCH  26  28
ENDBRANCH  23  26
ENDBRANCH   3  23
TORSDOF 8