REMARK  Name = BDB012101
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.338  -1.396   0.149  0.00  0.00    +0.047 A 
ATOM      2  C   LIG    1        0.650  -0.904   1.337  0.00  0.00    -0.028 A 
ATOM      3  C   LIG    1        1.331  -0.787   2.672  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1       -0.683  -0.578   1.076  0.00  0.00    -0.002 A 
ATOM      5  S   LIG    1       -1.076  -0.848  -0.572  0.00  0.00    -0.100 S 
ATOM      6  C   LIG    1        0.484  -1.407  -0.938  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -1.734  -0.069   2.054  0.00  0.00    +0.045 C 
ATOM      8  C   LIG    1       -2.630   1.061   1.532  0.00  0.00    +0.119 C 
ATOM      9  N   LIG    1       -3.868   0.420   1.128  0.00  0.00    -0.267 N 
ATOM     10  C   LIG    1       -4.824   1.079   0.399  0.00  0.00    +0.403 C 
ATOM     11  O   LIG    1       -4.738   2.260   0.087  0.00  0.00    -0.226 OA
ATOM     12  C   LIG    1       -3.914  -0.976   1.513  0.00  0.00    +0.112 C 
ATOM     13  C   LIG    1       -2.737  -1.158   2.463  0.00  0.00    +0.029 C 
BRANCH  10  14
ATOM     14  O   LIG    1       -5.858   0.260   0.078  0.00  0.00    -0.445 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -6.981   0.748  -0.699  0.00  0.00    +0.107 C 
ATOM     16  C   LIG    1       -6.539   1.203  -2.095  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -7.742   1.848   0.049  0.00  0.00    +0.055 C 
ATOM     18  C   LIG    1       -7.907  -0.469  -0.852  0.00  0.00    +0.055 C 
ENDBRANCH  14  15
ENDBRANCH  10  14
ENDBRANCH   4   7
BRANCH   1  21
ATOM     19  N   LIG    1        3.324  -1.821  -1.144  0.00  0.00    -0.307 N 
ATOM     20  H   LIG    1        2.869  -1.311  -1.891  0.00  0.00    +0.149 HD
ATOM     21  C   LIG    1        2.736  -1.857   0.100  0.00  0.00    +0.245 C 
ATOM     22  O   LIG    1        3.339  -2.227   1.103  0.00  0.00    -0.270 OA
BRANCH  19  23
ATOM     23  C   LIG    1        4.729  -2.100  -1.338  0.00  0.00    +0.145 C 
BRANCH  23  30
ATOM     24  C   LIG    1        7.602   2.951  -1.569  0.00  0.00    +0.063 C 
ATOM     25  C   LIG    1        6.903   1.637  -1.415  0.00  0.00    +0.016 A 
ATOM     26  N   LIG    1        6.056   1.256  -2.425  0.00  0.00    -0.326 N 
ATOM     27  H   LIG    1        5.922   1.855  -3.229  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1        5.332   0.092  -2.431  0.00  0.00    +0.254 A 
ATOM     29  O   LIG    1        4.568  -0.181  -3.352  0.00  0.00    -0.268 OA
ATOM     30  C   LIG    1        5.510  -0.821  -1.253  0.00  0.00    +0.037 A 
ATOM     31  C   LIG    1        6.350  -0.440  -0.264  0.00  0.00    -0.039 A 
ATOM     32  C   LIG    1        6.640  -1.221   0.988  0.00  0.00    +0.044 C 
ATOM     33  C   LIG    1        7.058   0.830  -0.356  0.00  0.00    +0.024 A 
ENDBRANCH  23  30
ENDBRANCH  19  23
ENDBRANCH   1  21
TORSDOF 6