REMARK  Name = BDB004454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.705  -2.876  -0.343  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -3.444  -2.379   0.307  0.00  0.00    -0.050 A 
ATOM      3  C   LIG    1       -2.700  -1.351  -0.298  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1       -1.560  -0.890   0.343  0.00  0.00    +0.019 A 
ATOM      5  C   LIG    1       -0.578   0.177  -0.064  0.00  0.00    +0.189 C 
ATOM      6  N   LIG    1        0.386   0.147   1.020  0.00  0.00    -0.257 N 
ATOM      7  C   LIG    1        0.064  -0.782   1.991  0.00  0.00    +0.250 C 
ATOM      8  O   LIG    1        0.665  -1.037   3.016  0.00  0.00    -0.270 OA
ATOM      9  C   LIG    1       -1.171  -1.444   1.561  0.00  0.00    +0.045 A 
ATOM     10  C   LIG    1       -1.884  -2.446   2.189  0.00  0.00    +0.014 A 
ATOM     11  C   LIG    1       -3.038  -2.909   1.552  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   5  12
ATOM     12  C   LIG    1       -1.223   1.543  -0.269  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -1.822   2.227   0.808  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -2.417   3.479   0.625  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -2.424   4.063  -0.638  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -3.156   5.603  -0.864  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -1.844   3.407  -1.719  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -1.248   2.155  -1.536  0.00  0.00    +0.010 A 
ENDBRANCH   5  12
BRANCH   5  19
ATOM     19  O   LIG    1        0.083  -0.279  -1.228  0.00  0.00    -0.364 OA
ATOM     20  H   LIG    1        0.772  -0.875  -0.892  0.00  0.00    +0.213 HD
ENDBRANCH   5  19
BRANCH   6  21
ATOM     21  C   LIG    1        1.543   1.019   1.099  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.729   0.466   0.343  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        3.471  -0.602   0.873  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        4.558  -1.131   0.174  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        4.906  -0.590  -1.070  0.00  0.00    +0.126 A 
ATOM     26  C   LIG    1        4.172   0.472  -1.615  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        3.087   0.994  -0.907  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  N   LIG    1        6.047  -1.141  -1.811  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        6.331  -0.625  -2.901  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        6.658  -2.093  -1.304  0.00  0.00    -0.126 OA
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   6  21
TORSDOF 5