REMARK  Name = BDB050006
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.350   0.593   0.927  0.00  0.00    +0.219 C 
ATOM      2  N   LIG    1        0.021   0.327   0.995  0.00  0.00    -0.265 N 
ATOM      3  H   LIG    1       -0.233  -0.229   1.802  0.00  0.00    +0.157 HD
ATOM      4  O   LIG    1        2.052   0.184   1.859  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -1.060   0.643   0.220  0.00  0.00    +0.165 A 
ATOM      6  S   LIG    1       -0.996   1.611  -1.173  0.00  0.00    -0.060 S 
ATOM      7  C   LIG    1       -2.687   1.432  -1.379  0.00  0.00    +0.076 A 
ATOM      8  C   LIG    1       -3.202   0.643  -0.370  0.00  0.00    +0.080 A 
ATOM      9  N   LIG    1       -2.254   0.210   0.549  0.00  0.00    -0.225 NA
BRANCH   8  10
ATOM     10  C   LIG    1       -4.612   0.285  -0.224  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -5.072  -0.206   1.008  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -6.413  -0.557   1.186  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -7.313  -0.427   0.132  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -6.872   0.052  -1.100  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -5.530   0.404  -1.278  0.00  0.00    +0.010 A 
ENDBRANCH   8  10
ENDBRANCH   2   5
BRANCH   1  16
ATOM     16  C   LIG    1        1.971   1.368  -0.216  0.00  0.00    +0.107 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.494   1.440  -0.094  0.00  0.00    +0.130 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.130   0.099  -0.370  0.00  0.00    +0.308 C 
ATOM     19  O   LIG    1        3.599  -0.816  -0.985  0.00  0.00    -0.251 OA
BRANCH  18  20
ATOM     20  O   LIG    1        5.401   0.083   0.119  0.00  0.00    -0.465 OA
BRANCH  20  22
ATOM     21  C   LIG    1        7.470  -1.037   0.537  0.00  0.00    +0.048 C 
ATOM     22  C   LIG    1        6.091  -1.156  -0.083  0.00  0.00    +0.229 C 
ENDBRANCH  20  22
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7