REMARK  Name = BDB008941
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.326   0.037   2.041  0.00  0.00    +0.071 A 
ATOM      2  C   LIG    1       -0.426   1.126   1.341  0.00  0.00    -0.016 A 
ATOM      3  C   LIG    1       -1.381   0.815   0.223  0.00  0.00    +0.037 C 
ATOM      4  C   LIG    1       -1.804   2.051  -0.578  0.00  0.00    +0.005 C 
ATOM      5  C   LIG    1       -2.119   3.221   0.346  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -0.899   3.587   1.195  0.00  0.00    +0.041 C 
ATOM      7  C   LIG    1       -0.193   2.383   1.757  0.00  0.00    +0.023 A 
ATOM      8  C   LIG    1        0.813   2.642   2.817  0.00  0.00    +0.268 A 
ATOM      9  O   LIG    1        1.052   3.775   3.219  0.00  0.00    -0.266 OA
ATOM     10  N   LIG    1        1.466   1.542   3.304  0.00  0.00    -0.243 N 
ATOM     11  H   LIG    1        2.155   1.702   4.032  0.00  0.00    +0.192 HD
ATOM     12  N   LIG    1        1.226   0.250   2.955  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   1  13
ATOM     13  C   LIG    1        0.035  -1.417   1.704  0.00  0.00    +0.113 C 
BRANCH  13  16
ATOM     14  C   LIG    1        1.236  -2.728  -1.497  0.00  0.00    +0.270 A 
ATOM     15  N   LIG    1        0.392  -2.211  -0.577  0.00  0.00    -0.216 NA
ATOM     16  C   LIG    1        0.946  -1.952   0.628  0.00  0.00    +0.052 A 
ATOM     17  C   LIG    1        2.288  -2.187   0.890  0.00  0.00    +0.043 A 
ATOM     18  C   LIG    1        3.044  -2.713  -0.138  0.00  0.00    +0.116 A 
ATOM     19  N   LIG    1        2.546  -2.998  -1.351  0.00  0.00    -0.220 NA
BRANCH  14  21
ATOM     20  C   LIG    1       -1.053  -2.280  -3.056  0.00  0.00    +0.204 C 
ATOM     21  S   LIG    1        0.544  -3.047  -3.112  0.00  0.00    +0.029 S 
ATOM     22  O   LIG    1        1.314  -2.308  -4.101  0.00  0.00    -0.167 OA
ATOM     23  O   LIG    1        0.321  -4.478  -3.248  0.00  0.00    -0.167 OA
ENDBRANCH  14  21
ENDBRANCH  13  16
ENDBRANCH   1  13
TORSDOF 3