REMARK  Name = BDB037241
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.594   0.523  -1.222  0.00  0.00    +0.256 C 
ATOM      2  N   LIG    1       -1.363   0.594  -0.096  0.00  0.00    -0.221 N 
ATOM      3  H   LIG    1       -1.229  -0.037   0.677  0.00  0.00    +0.166 HD
ATOM      4  O   LIG    1       -0.849   1.082  -2.284  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        2.298  -1.677  -2.260  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1        2.947  -1.904  -1.034  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        2.443  -1.307   0.136  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        1.300  -0.508   0.095  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        0.638  -0.308  -1.119  0.00  0.00    +0.041 A 
ATOM     10  C   LIG    1        1.146  -0.884  -2.293  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1        2.263  -2.023  -4.623  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        2.865  -2.270  -3.357  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        4.197  -2.751  -0.945  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1        5.384  -1.927  -0.764  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        5.941  -1.798   0.461  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        6.996  -1.008   0.245  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.123  -0.637  -1.107  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.068  -1.251  -1.737  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -2.954   1.140  -0.198  0.00  0.00    +0.160 S 
ATOM     20  O   LIG    1       -3.610   0.082  -0.935  0.00  0.00    -0.223 OA
ATOM     21  N   LIG    1       -2.784   2.609  -0.614  0.00  0.00    -0.232 NA
ATOM     22  H   LIG    1       -2.260   2.625  -1.497  0.00  0.00    +0.199 HD
BRANCH  19  23
ATOM     23  C   LIG    1       -3.704   1.160   1.413  0.00  0.00    +0.148 A 
ATOM     24  C   LIG    1       -5.038   1.591   1.498  0.00  0.00    +0.142 A 
ATOM     25  C   LIG    1       -5.700   1.603   2.727  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -5.026   1.214   3.878  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -3.695   0.799   3.802  0.00  0.00    +0.047 A 
ATOM     28  C   LIG    1       -3.015   0.769   2.573  0.00  0.00    +0.142 A 
BRANCH  24  29
ATOM     29  O   LIG    1       -5.744   1.922   0.371  0.00  0.00    -0.494 OA
ATOM     30  C   LIG    1       -6.038   3.319   0.330  0.00  0.00    +0.277 C 
ENDBRANCH  24  29
BRANCH  28  31
ATOM     31  O   LIG    1       -1.722   0.330   2.458  0.00  0.00    -0.494 OA
ATOM     32  C   LIG    1       -0.938   0.309   3.651  0.00  0.00    +0.277 C 
ENDBRANCH  28  31
ENDBRANCH  19  23
ENDBRANCH   2  19
TORSDOF 8