REMARK  Name = BDB004440
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.940  -1.723  -1.048  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -1.759  -1.568  -0.802  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1       -1.174  -1.121   0.365  0.00  0.00    -0.257 N 
ATOM      4  C   LIG    1        0.282  -0.946   0.244  0.00  0.00    +0.193 C 
ATOM      5  C   LIG    1        0.536  -1.568  -1.122  0.00  0.00    +0.019 A 
ATOM      6  C   LIG    1        1.722  -1.878  -1.779  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1        1.657  -2.450  -3.056  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1        0.420  -2.724  -3.662  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -0.771  -2.444  -2.993  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -0.677  -1.876  -1.735  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1        0.991  -1.662   1.408  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        1.074  -3.069   1.450  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1        1.693  -3.727   2.518  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        2.225  -2.989   3.571  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1        2.985  -3.796   4.885  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        2.135  -1.601   3.569  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        1.517  -0.944   2.501  0.00  0.00    +0.010 A 
ENDBRANCH   4  11
BRANCH   3  18
ATOM     18  C   LIG    1       -1.958  -0.671   1.501  0.00  0.00    +0.146 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.187   0.823   1.533  0.00  0.00    -0.030 A 
ATOM     20  C   LIG    1       -2.957   1.446   0.537  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -3.157   2.828   0.549  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1       -2.585   3.596   1.570  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1       -1.825   2.990   2.578  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1       -1.631   1.607   2.557  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  N   LIG    1       -2.781   5.051   1.583  0.00  0.00    +0.056 N 
ATOM     26  O   LIG    1       -2.241   5.697   2.494  0.00  0.00    -0.126 OA
ATOM     27  O   LIG    1       -3.470   5.551   0.682  0.00  0.00    -0.126 OA
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH   3  18
BRANCH   4  28
ATOM     28  O   LIG    1        0.487   0.467   0.249  0.00  0.00    -0.335 OA
BRANCH  28  29
ATOM     29  C   LIG    1        1.748   0.964  -0.174  0.00  0.00    +0.251 C 
BRANCH  29  30
ATOM     30  C   LIG    1        1.668   1.437  -1.559  0.00  0.00    -0.072 C 
ATOM     31  C   LIG    1        1.593   1.799  -2.702  0.00  0.00    -0.072 C 
BRANCH  31  32
ATOM     32  C   LIG    1        1.493   2.224  -4.098  0.00  0.00    +0.244 C 
BRANCH  32  33
ATOM     33  O   LIG    1        2.500   3.186  -4.380  0.00  0.00    -0.383 OA
ATOM     34  H   LIG    1        2.392   3.895  -3.724  0.00  0.00    +0.211 HD
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 9