REMARK  Name = BDB046565
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.799   0.088   0.043  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        1.464  -0.923  -0.650  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.790  -1.238  -0.333  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.469  -0.547   0.680  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1        2.798   0.468   1.369  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.475   0.782   1.049  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.490   0.494  -0.162  0.00  0.00    -0.484 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.248  -0.227  -1.132  0.00  0.00    +0.303 C 
BRANCH   8  17
ATOM      9  N   LIG    1       -3.516   0.243  -0.083  0.00  0.00    -0.321 N 
ATOM     10  C   LIG    1       -4.692   0.861  -0.450  0.00  0.00    +0.069 A 
ATOM     11  C   LIG    1       -4.447   1.324  -1.738  0.00  0.00    +0.089 A 
ATOM     12  C   LIG    1       -5.453   2.017  -2.428  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1       -6.686   2.222  -1.798  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -6.913   1.744  -0.507  0.00  0.00    +0.002 A 
ATOM     15  N   LIG    1       -3.180   0.997  -2.147  0.00  0.00    -0.229 NA
ATOM     16  C   LIG    1       -5.921   1.051   0.197  0.00  0.00    +0.028 A 
ATOM     17  C   LIG    1       -2.627   0.353  -1.135  0.00  0.00    +0.149 A 
BRANCH   9  18
ATOM     18  C   LIG    1       -3.263  -0.392   1.203  0.00  0.00    +0.150 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -4.064  -2.652   0.302  0.00  0.00    +0.005 C 
ATOM     20  C   LIG    1       -3.530  -1.873   1.254  0.00  0.00    -0.013 C 
ENDBRANCH  18  20
ENDBRANCH   9  18
ENDBRANCH   8  17
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        4.905  -0.884   1.004  0.00  0.00    +0.059 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.910  -0.260   0.034  0.00  0.00    +0.146 C 
ATOM     23  C   LIG    1        7.290  -0.850   0.243  0.00  0.00    +0.234 C 
ATOM     24  O   LIG    1        7.537  -2.046   0.319  0.00  0.00    -0.274 OA
ATOM     25  N   LIG    1        8.250   0.111   0.336  0.00  0.00    -0.246 N 
ATOM     26  H   LIG    1        9.210  -0.141   0.513  0.00  0.00    +0.158 HD
ATOM     27  C   LIG    1        7.861   1.398   0.473  0.00  0.00    +0.279 C 
ATOM     28  O   LIG    1        8.596   2.335   0.733  0.00  0.00    -0.263 OA
ATOM     29  S   LIG    1        6.136   1.538   0.278  0.00  0.00    -0.054 S 
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 7