REMARK  Name = BDB004453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.461  -4.694  -0.530  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -2.160  -3.375  -0.419  0.00  0.00    -0.038 A 
ATOM      3  C   LIG    1       -1.569  -2.273   0.188  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -0.250  -2.142   0.830  0.00  0.00    +0.250 C 
ATOM      5  N   LIG    1       -0.149  -0.846   1.298  0.00  0.00    -0.257 N 
ATOM      6  C   LIG    1       -1.318  -0.046   0.996  0.00  0.00    +0.189 C 
ATOM      7  O   LIG    1        0.571  -3.033   0.933  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -2.214  -1.039   0.298  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1       -3.499  -0.870  -0.197  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -4.118  -1.959  -0.812  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -3.457  -3.196  -0.923  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   6  12
ATOM     12  C   LIG    1       -1.026   1.191   0.154  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -1.341   2.482   0.618  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -1.055   3.614  -0.151  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.452   3.471  -1.397  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -0.088   4.864  -2.337  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -0.138   2.206  -1.885  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -0.426   1.075  -1.117  0.00  0.00    +0.010 A 
ENDBRANCH   6  12
BRANCH   6  19
ATOM     19  O   LIG    1       -1.911   0.285   2.241  0.00  0.00    -0.364 OA
ATOM     20  H   LIG    1       -2.108  -0.566   2.665  0.00  0.00    +0.213 HD
ENDBRANCH   6  19
BRANCH   5  21
ATOM     21  C   LIG    1        0.985  -0.352   2.058  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.018   0.348   1.206  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        2.770  -0.373   0.264  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.704   0.274  -0.548  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        3.893   1.654  -0.415  0.00  0.00    +0.126 A 
ATOM     26  C   LIG    1        3.162   2.386   0.528  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        2.230   1.729   1.336  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  N   LIG    1        4.867   2.341  -1.271  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        5.402   1.686  -2.177  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        5.099   3.536  -1.038  0.00  0.00    -0.126 OA
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   5  21
TORSDOF 5