REMARK  Name = BDB004451
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.284  -2.263  -2.241  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1        1.232  -1.886  -1.762  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1        0.962  -1.509  -0.463  0.00  0.00    -0.257 N 
ATOM      4  C   LIG    1       -0.408  -1.012  -0.284  0.00  0.00    +0.192 C 
ATOM      5  C   LIG    1       -1.012  -1.316  -1.647  0.00  0.00    +0.019 A 
ATOM      6  C   LIG    1       -2.324  -1.232  -2.100  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -2.601  -1.585  -3.426  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1       -1.580  -2.032  -4.282  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -0.269  -2.145  -3.821  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -0.022  -1.787  -2.507  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -1.092  -1.751   0.878  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -1.433  -3.115   0.766  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1       -2.035  -3.801   1.825  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -2.294  -3.137   3.020  0.00  0.00    +0.018 A 
ATOM     15 BR   LIG    1       -3.107  -4.062   4.453  0.00  0.00    -0.050 Br
ATOM     16  C   LIG    1       -1.950  -1.797   3.168  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1       -1.348  -1.113   2.107  0.00  0.00    +0.009 A 
ENDBRANCH   4  11
BRANCH   3  18
ATOM     18  C   LIG    1        1.995  -1.413   0.553  0.00  0.00    +0.146 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.613  -0.037   0.665  0.00  0.00    -0.030 A 
ATOM     20  C   LIG    1        2.358   0.769   1.786  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1        2.907   2.050   1.881  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1        3.721   2.530   0.847  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        3.990   1.737  -0.274  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        3.436   0.458  -0.360  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  N   LIG    1        4.298   3.875   0.942  0.00  0.00    +0.056 N 
ATOM     26  O   LIG    1        4.929   4.304  -0.035  0.00  0.00    -0.126 OA
ATOM     27  O   LIG    1        4.127   4.504   1.997  0.00  0.00    -0.126 OA
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH   3  18
BRANCH   4  28
ATOM     28  O   LIG    1       -0.269   0.388  -0.035  0.00  0.00    -0.347 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -1.370   1.239  -0.323  0.00  0.00    +0.165 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.088   2.591   0.317  0.00  0.00    +0.056 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -2.194   3.592   0.035  0.00  0.00    +0.158 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -1.892   4.809   0.701  0.00  0.00    -0.395 OA
ATOM     33  H   LIG    1       -2.584   5.451   0.466  0.00  0.00    +0.209 HD
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 9