REMARK  Name = BDB047858
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.159  -0.297   1.032  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1        2.337   0.554   1.790  0.00  0.00    +0.013 A 
ATOM      3  C   LIG    1        1.072   0.934   1.297  0.00  0.00    +0.000 A 
ATOM      4  C   LIG    1        0.038   1.765   1.804  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1       -0.980   1.776   0.880  0.00  0.00    +0.087 A 
ATOM      6  N   LIG    1       -0.613   0.964  -0.167  0.00  0.00    -0.341 N 
ATOM      7  C   LIG    1        0.652   0.451   0.054  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        1.462  -0.398  -0.717  0.00  0.00    +0.026 A 
ATOM      9  C   LIG    1        2.715  -0.759  -0.209  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        4.530  -0.677   1.546  0.00  0.00    +0.078 C 
BRANCH  10  11
ATOM     11  C   LIG    1        5.589   0.367   1.180  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1        6.840   0.081   2.010  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1        6.944   0.289   3.209  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1        7.838  -0.462   1.266  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1        7.518  -0.539   0.337  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1        5.946   0.228  -0.214  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1        4.869   2.130  -1.292  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        6.174   1.483  -0.864  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  19
ATOM     19  C   LIG    1       -1.443   0.731  -1.344  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.611  -0.134  -1.030  0.00  0.00    +0.102 A 
ATOM     21  C   LIG    1       -2.662  -1.405  -0.495  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1       -1.666  -2.380  -0.016  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1       -3.975  -1.772  -0.409  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1       -4.666  -0.712  -0.927  0.00  0.00    +0.229 A 
ATOM     25  N   LIG    1       -3.898   0.298  -1.292  0.00  0.00    -0.212 NA
BRANCH  24  26
ATOM     26  C   LIG    1       -6.123  -0.794  -0.920  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1       -6.854  -1.972  -1.151  0.00  0.00    +0.053 A 
ATOM     28 CL   LIG    1       -6.115  -3.486  -1.549  0.00  0.00    -0.083 Cl
ATOM     29  C   LIG    1       -8.256  -1.955  -1.113  0.00  0.00    +0.021 A 
ATOM     30  C   LIG    1       -8.945  -0.770  -0.857  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -8.236   0.407  -0.644  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -6.840   0.395  -0.680  0.00  0.00    +0.014 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 9