REMARK  Name = BDB009040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.525   1.594  -0.491  0.00  0.00    +0.034 A 
ATOM      2  C   LIG    1       -0.150   0.378  -0.668  0.00  0.00    +0.027 A 
ATOM      3  C   LIG    1       -1.107   0.216  -1.684  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -1.363   1.288  -2.545  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -0.699   2.502  -2.373  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.238   2.656  -1.347  0.00  0.00    +0.023 A 
ENDROOT
BRANCH   1   9
ATOM      7  O   LIG    1        2.392   3.772   0.297  0.00  0.00    -0.275 OA
ATOM      8  C   LIG    1        2.301   2.699   0.886  0.00  0.00    +0.219 C 
ATOM      9  N   LIG    1        1.461   1.655   0.562  0.00  0.00    -0.285 N 
ATOM     10  H   LIG    1        1.559   0.790   1.097  0.00  0.00    +0.155 HD
BRANCH   8  11
ATOM     11  C   LIG    1        3.198   2.421   2.079  0.00  0.00    +0.119 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.319   1.458   1.717  0.00  0.00    +0.181 C 
BRANCH  12  13
ATOM     13  S   LIG    1        3.910  -0.210   2.189  0.00  0.00    -0.003 S 
ATOM     14  O   LIG    1        2.622  -0.546   1.605  0.00  0.00    -0.169 OA
ATOM     15  O   LIG    1        4.113  -0.332   3.619  0.00  0.00    -0.169 OA
BRANCH  13  16
ATOM     16  C   LIG    1        5.140  -1.191   1.371  0.00  0.00    +0.088 A 
ATOM     17  C   LIG    1        6.256  -1.640   2.082  0.00  0.00    +0.027 A 
ATOM     18  C   LIG    1        7.212  -2.419   1.430  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        7.045  -2.751   0.084  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        5.920  -2.311  -0.616  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        4.960  -1.531   0.027  0.00  0.00    +0.027 A 
ENDBRANCH  13  16
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  C   LIG    1       -1.811  -1.109  -1.863  0.00  0.00    +0.092 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.330  -0.990  -1.953  0.00  0.00    +0.069 A 
ATOM     24  C   LIG    1       -4.124  -0.659  -0.727  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1       -3.454  -0.483   0.607  0.00  0.00    +0.037 C 
ATOM     26  C   LIG    1       -4.436  -0.492   1.784  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -5.665   0.354   1.476  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1       -6.390  -0.166   0.234  0.00  0.00    +0.041 C 
ATOM     29  C   LIG    1       -5.453  -0.533  -0.884  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -6.070  -0.756  -2.216  0.00  0.00    +0.268 A 
ATOM     31  O   LIG    1       -7.282  -0.678  -2.389  0.00  0.00    -0.266 OA
ATOM     32  N   LIG    1       -5.207  -1.064  -3.232  0.00  0.00    -0.243 N 
ATOM     33  H   LIG    1       -5.609  -1.221  -4.150  0.00  0.00    +0.192 HD
ATOM     34  N   LIG    1       -3.857  -1.180  -3.127  0.00  0.00    -0.175 NA
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 7