REMARK  Name = BDB004450
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.452   1.438  -0.519  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1        2.242   1.516  -0.625  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1        1.269   0.884   0.142  0.00  0.00    -0.257 N 
ATOM      4  C   LIG    1       -0.079   1.387  -0.176  0.00  0.00    +0.192 C 
ATOM      5  C   LIG    1        0.206   2.360  -1.305  0.00  0.00    +0.019 A 
ATOM      6  C   LIG    1       -0.668   3.135  -2.058  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.138   3.952  -3.063  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1        1.246   3.986  -3.309  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        2.119   3.202  -2.554  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        1.568   2.400  -1.572  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -0.780   2.099   0.990  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -2.089   1.762   1.380  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1       -2.719   2.418   2.442  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -2.050   3.429   3.126  0.00  0.00    +0.018 A 
ATOM     15 BR   LIG    1       -2.902   4.315   4.561  0.00  0.00    -0.050 Br
ATOM     16  C   LIG    1       -0.758   3.792   2.757  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1       -0.130   3.135   1.696  0.00  0.00    +0.009 A 
ENDBRANCH   4  11
BRANCH   3  18
ATOM     18  C   LIG    1        1.635   0.274   1.418  0.00  0.00    +0.146 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.955  -1.207   1.347  0.00  0.00    -0.030 A 
ATOM     20  C   LIG    1        1.316  -2.102   2.224  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1        1.602  -3.470   2.186  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1        2.547  -3.952   1.273  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        3.207  -3.076   0.406  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        2.913  -1.710   0.452  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  N   LIG    1        2.853  -5.387   1.233  0.00  0.00    +0.056 N 
ATOM     26  O   LIG    1        3.715  -5.773   0.430  0.00  0.00    -0.126 OA
ATOM     27  O   LIG    1        2.231  -6.130   2.007  0.00  0.00    -0.126 OA
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH   3  18
BRANCH   4  28
ATOM     28  O   LIG    1       -0.908   0.417  -0.822  0.00  0.00    -0.347 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -0.808  -0.930  -0.398  0.00  0.00    +0.172 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.894  -1.789  -1.035  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -2.218  -1.566  -2.502  0.00  0.00    +0.012 C 
ATOM     32  C   LIG    1       -3.210  -1.148  -1.451  0.00  0.00    +0.012 C 
BRANCH  30  33
ATOM     33  C   LIG    1       -1.879  -3.204  -0.490  0.00  0.00    +0.165 C 
BRANCH  33  34
ATOM     34  O   LIG    1       -2.738  -4.077  -1.210  0.00  0.00    -0.394 OA
ATOM     35  H   LIG    1       -3.648  -3.773  -1.064  0.00  0.00    +0.209 HD
ENDBRANCH  33  34
ENDBRANCH  30  33
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 9