REMARK  Name = BDB002223
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.980  -0.686   0.043  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1        1.026   0.099   0.661  0.00  0.00    -0.311 N 
ATOM      3  H   LIG    1        1.358   0.844   1.260  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.752  -1.804  -0.404  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        5.986   0.858  -0.178  0.00  0.00    +0.120 A 
ATOM      6  C   LIG    1        5.749  -0.516  -0.175  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1        4.438  -1.002  -0.105  0.00  0.00    +0.016 A 
ATOM      8  C   LIG    1        3.355  -0.119  -0.029  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        3.591   1.260  -0.049  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1        4.902   1.740  -0.118  0.00  0.00    +0.046 A 
BRANCH   5  12
ATOM     11  C   LIG    1        8.346   0.612  -0.323  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        7.210   1.464  -0.241  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
ENDBRANCH   1   8
BRANCH   2  13
ATOM     13  C   LIG    1       -0.301  -0.430   0.940  0.00  0.00    +0.115 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.343   0.685   1.002  0.00  0.00    +0.088 C 
BRANCH  14  15
ATOM     15  S   LIG    1       -2.994   0.079   1.490  0.00  0.00    -0.156 S 
BRANCH  15  16
ATOM     16  C   LIG    1       -3.548  -0.695  -0.089  0.00  0.00    +0.047 C 
ATOM     17  C   LIG    1       -4.694  -1.673   0.197  0.00  0.00    +0.014 C 
ATOM     18  C   LIG    1       -6.001  -0.998   0.623  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1       -6.232   0.362  -0.036  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1       -5.462   0.502  -1.341  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -3.950   0.364  -1.132  0.00  0.00    +0.014 C 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   2  13
TORSDOF 6