REMARK  Name = BDB044611
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.841  -3.148  -0.668  0.00  0.00    +0.046 A 
ATOM      2  C   LIG    1        2.099  -2.822  -0.111  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1        3.144  -3.764  -0.122  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1        2.961  -5.009  -0.719  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        1.736  -5.323  -1.297  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.683  -4.403  -1.267  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -1.478  -2.286  -1.145  0.00  0.00    +0.248 C 
ATOM      8  N   LIG    1       -0.219  -2.210  -0.584  0.00  0.00    -0.281 N 
ATOM      9  H   LIG    1        0.002  -1.376  -0.040  0.00  0.00    +0.155 HD
ATOM     10  O   LIG    1       -1.874  -3.144  -1.926  0.00  0.00    -0.270 OA
BRANCH   7  14
ATOM     11  C   LIG    1       -4.228   0.919  -0.167  0.00  0.00    -0.042 A 
ATOM     12  C   LIG    1       -3.236   0.515   0.749  0.00  0.00    +0.005 A 
ATOM     13  C   LIG    1       -2.339  -0.519   0.455  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1       -2.406  -1.175  -0.776  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -3.395  -0.802  -1.691  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1       -4.289   0.233  -1.391  0.00  0.00    +0.005 A 
BRANCH  11  18
ATOM     17  C   LIG    1       -4.393   3.350   0.478  0.00  0.00    +0.015 C 
ATOM     18  C   LIG    1       -5.194   2.061   0.195  0.00  0.00    -0.013 C 
ATOM     19  C   LIG    1       -6.214   2.393  -0.918  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1       -6.001   1.678   1.454  0.00  0.00    +0.015 C 
ENDBRANCH  11  18
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   2  21
ATOM     21  C   LIG    1        2.332  -1.478   0.506  0.00  0.00    +0.250 C 
ATOM     22  N   LIG    1        3.594  -0.945   0.301  0.00  0.00    -0.281 N 
ATOM     23  H   LIG    1        4.201  -1.442  -0.341  0.00  0.00    +0.155 HD
ATOM     24  O   LIG    1        1.399  -0.928   1.083  0.00  0.00    -0.270 OA
BRANCH  22  25
ATOM     25  C   LIG    1        4.099   0.273   0.801  0.00  0.00    +0.035 A 
ATOM     26  C   LIG    1        5.370   0.665   0.367  0.00  0.00    +0.039 A 
ATOM     27  C   LIG    1        5.947   1.865   0.818  0.00  0.00    +0.074 A 
ATOM     28  C   LIG    1        5.267   2.666   1.737  0.00  0.00    +0.032 A 
ATOM     29 BR   LIG    1        6.002   4.238   2.505  0.00  0.00    -0.049 Br
ATOM     30  C   LIG    1        3.998   2.275   2.173  0.00  0.00    +0.018 A 
ATOM     31  C   LIG    1        3.418   1.089   1.705  0.00  0.00    +0.024 A 
BRANCH  27  32
ATOM     32  C   LIG    1        7.284   2.180   0.289  0.00  0.00    +0.338 C 
ATOM     33  O   LIG    1        8.215   1.400   0.220  0.00  0.00    -0.245 OA
BRANCH  32  34
ATOM     34  O   LIG    1        7.338   3.411  -0.241  0.00  0.00    -0.477 OA
ATOM     35  H   LIG    1        8.251   3.495  -0.589  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  27  32
ENDBRANCH  22  25
ENDBRANCH   2  21
TORSDOF 7