REMARK  Name = BDB003077
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.032  -1.363  -0.770  0.00  0.00    +0.036 C 
ATOM      2  C   LIG    1        2.130  -0.490   0.119  0.00  0.00    +0.096 C 
ATOM      3  S   LIG    1        1.594   0.956  -0.835  0.00  0.00    +0.004 S 
ATOM      4  O   LIG    1        1.208   0.548  -2.172  0.00  0.00    -0.169 OA
ATOM      5  O   LIG    1        2.583   2.006  -0.668  0.00  0.00    -0.169 OA
ATOM      6  C   LIG    1        0.106   1.497  -0.025  0.00  0.00    +0.110 A 
ATOM      7  C   LIG    1       -1.064   0.723  -0.095  0.00  0.00    +0.062 A 
ATOM      8  C   LIG    1       -2.250   1.292   0.399  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1       -2.259   2.565   0.978  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -1.085   3.305   1.059  0.00  0.00    +0.002 A 
ATOM     11  N   LIG    1       -1.099  -0.598  -0.634  0.00  0.00    -0.259 N 
ATOM     12  C   LIG    1       -0.117  -1.565  -0.436  0.00  0.00    +0.222 C 
ATOM     13  O   LIG    1       -0.107  -2.641  -1.034  0.00  0.00    -0.275 OA
ATOM     14  C   LIG    1        0.098   2.778   0.549  0.00  0.00    +0.029 A 
ATOM     15  C   LIG    1        0.928  -1.291   0.626  0.00  0.00    +0.125 C 
ATOM     16  C   LIG    1        2.952  -0.031   1.339  0.00  0.00    +0.036 C 
ENDROOT
BRANCH  11  17
ATOM     17  C   LIG    1       -2.224  -0.981  -1.500  0.00  0.00    +0.234 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.275  -1.847  -0.820  0.00  0.00    +0.323 C 
ATOM     19  O   LIG    1       -4.278  -2.293  -1.359  0.00  0.00    -0.249 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -3.063  -2.087   0.491  0.00  0.00    -0.480 OA
ATOM     21  H   LIG    1       -3.796  -2.690   0.739  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  11  17
TORSDOF 3