REMARK  Name = BDB062117
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.625   0.804   0.901  0.00  0.00    +0.030 A 
ATOM      2  C   LIG    1       -1.806  -0.015   0.092  0.00  0.00    -0.009 A 
ATOM      3  C   LIG    1       -1.755   0.198  -1.401  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1       -1.067  -1.055   0.694  0.00  0.00    +0.082 A 
ATOM      5  C   LIG    1       -1.137  -1.223   2.084  0.00  0.00    +0.065 A 
ATOM      6  C   LIG    1       -0.330  -2.297   2.690  0.00  0.00    +0.259 A 
ATOM      7  N   LIG    1        0.405  -3.052   1.816  0.00  0.00    -0.310 N 
ATOM      8  H   LIG    1        1.000  -3.755   2.233  0.00  0.00    +0.170 HD
ATOM      9  C   LIG    1        0.428  -2.824   0.467  0.00  0.00    +0.121 A 
ATOM     10  O   LIG    1       -0.307  -2.498   3.898  0.00  0.00    -0.267 OA
ATOM     11  C   LIG    1       -1.934  -0.402   2.884  0.00  0.00    +0.016 A 
ATOM     12  N   LIG    1       -0.269  -1.897  -0.105  0.00  0.00    -0.233 NA
ATOM     13  C   LIG    1       -2.681   0.609   2.287  0.00  0.00    +0.018 A 
ENDROOT
BRANCH   1  16
ATOM     14  C   LIG    1       -4.911   3.804  -0.702  0.00  0.00    +0.106 C 
ATOM     15  C   LIG    1       -4.096   2.734  -0.128  0.00  0.00    -0.100 C 
ATOM     16  C   LIG    1       -3.425   1.854   0.340  0.00  0.00    -0.066 C 
ENDBRANCH   1  16
BRANCH   9  17
ATOM     17  C   LIG    1        1.328  -3.724  -0.350  0.00  0.00    +0.148 C 
BRANCH  17  18
ATOM     18  S   LIG    1        3.081  -3.315  -0.037  0.00  0.00    -0.117 S 
BRANCH  18  19
ATOM     19  C   LIG    1        3.101  -1.601  -0.535  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1        3.464  -0.626   0.400  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1        3.460   0.728   0.050  0.00  0.00    +0.016 A 
ATOM     22  C   LIG    1        3.102   1.116  -1.246  0.00  0.00    +0.059 A 
ATOM     23  C   LIG    1        2.758   0.140  -2.189  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        2.763  -1.213  -1.835  0.00  0.00    +0.015 A 
BRANCH  22  25
ATOM     25  C   LIG    1        3.074   2.538  -1.665  0.00  0.00    +0.337 C 
ATOM     26  O   LIG    1        2.774   2.950  -2.770  0.00  0.00    -0.245 OA
BRANCH  25  27
ATOM     27  O   LIG    1        3.424   3.380  -0.677  0.00  0.00    -0.477 OA
ATOM     28  H   LIG    1        3.357   4.266  -1.090  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   9  17
TORSDOF 6