REMARK  Name = BDB002963
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.868   0.516  -3.639  0.00  0.00    -0.258 NA
ATOM      2  C   LIG    1        1.998   0.961  -3.186  0.00  0.00    +0.109 C 
ENDROOT
BRANCH   1   6
ATOM      3  C   LIG    1       -2.591   1.768  -1.590  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1       -2.119   2.494  -2.691  0.00  0.00    +0.017 A 
ATOM      5  C   LIG    1       -0.970   2.076  -3.370  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1       -0.277   0.937  -2.952  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -0.759   0.201  -1.866  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -1.908   0.613  -1.183  0.00  0.00    +0.017 A 
BRANCH   3   9
ATOM      9  C   LIG    1       -3.820   2.251  -0.902  0.00  0.00    +0.339 C 
ATOM     10  O   LIG    1       -4.477   3.206  -1.284  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -4.079   1.494   0.189  0.00  0.00    -0.460 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -5.284   1.844   0.885  0.00  0.00    +0.248 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -5.517   0.849   2.036  0.00  0.00    +0.125 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -5.676  -0.550   1.612  0.00  0.00    -0.300 NA
BRANCH  14  16
ATOM     15  C   LIG    1       -6.556  -1.537   3.790  0.00  0.00    +0.020 C 
ATOM     16  C   LIG    1       -5.497  -1.518   2.696  0.00  0.00    +0.081 C 
ENDBRANCH  14  16
BRANCH  14  17
ATOM     17  C   LIG    1       -6.795  -0.831   0.709  0.00  0.00    +0.081 C 
ATOM     18  C   LIG    1       -8.155  -0.235   1.064  0.00  0.00    +0.020 C 
ENDBRANCH  14  17
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   3   9
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1        3.329   0.593  -3.782  0.00  0.00    +0.188 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.028  -0.319  -2.815  0.00  0.00    +0.101 A 
ATOM     21  S   LIG    1        3.529  -1.951  -2.570  0.00  0.00    -0.078 S 
ATOM     22  C   LIG    1        4.765  -2.148  -1.400  0.00  0.00    +0.075 A 
ATOM     23  C   LIG    1        5.469  -0.970  -1.242  0.00  0.00    +0.079 A 
ATOM     24  N   LIG    1        5.037   0.069  -2.058  0.00  0.00    -0.242 NA
BRANCH  23  25
ATOM     25  C   LIG    1        6.587  -0.783  -0.319  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        6.807  -1.647   0.767  0.00  0.00    +0.059 A 
ATOM     27  C   LIG    1        7.885  -1.396   1.593  0.00  0.00    +0.167 A 
ATOM     28  O   LIG    1        8.234  -2.132   2.683  0.00  0.00    -0.453 OA
ATOM     29  C   LIG    1        9.403  -1.415   3.132  0.00  0.00    +0.466 C 
ATOM     30  O   LIG    1        9.725  -0.273   2.312  0.00  0.00    -0.453 OA
ATOM     31  C   LIG    1        8.734  -0.337   1.383  0.00  0.00    +0.166 A 
ATOM     32  C   LIG    1        8.554   0.536   0.335  0.00  0.00    +0.050 A 
ATOM     33  C   LIG    1        7.469   0.307  -0.520  0.00  0.00    +0.014 A 
ENDBRANCH  23  25
ENDBRANCH  19  20
BRANCH  19  34
ATOM     34  C   LIG    1        3.251   0.023  -5.130  0.00  0.00    +0.078 C 
ATOM     35  N   LIG    1        3.239  -0.404  -6.211  0.00  0.00    -0.195 NA
ENDBRANCH  19  34
ENDBRANCH   2  19
TORSDOF 12