REMARK  Name = BDB046412
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.887   0.376   0.855  0.00  0.00    +0.038 A 
ATOM      2  C   LIG    1       -0.208  -0.830   0.569  0.00  0.00    +0.147 A 
ATOM      3  C   LIG    1       -0.933  -1.928   0.082  0.00  0.00    +0.084 A 
ATOM      4 CL   LIG    1       -0.247  -3.501  -0.129  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1       -2.300  -1.813  -0.203  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1       -2.977  -0.612   0.026  0.00  0.00    +0.061 A 
ATOM      7  C   LIG    1       -2.264   0.470   0.570  0.00  0.00    +0.134 A 
ENDROOT
BRANCH   6   8
ATOM      8  C   LIG    1       -4.437  -0.478  -0.278  0.00  0.00    +0.166 C 
ATOM      9  O   LIG    1       -4.999   0.581   0.003  0.00  0.00    -0.292 OA
BRANCH   8  10
ATOM     10  C   LIG    1       -5.173  -1.642  -0.919  0.00  0.00    +0.076 C 
ATOM     11  C   LIG    1       -6.625  -1.308  -1.220  0.00  0.00    +0.012 C 
ENDBRANCH   8  10
ENDBRANCH   6   8
BRANCH   7  12
ATOM     12  O   LIG    1       -2.877   1.667   0.856  0.00  0.00    -0.506 OA
ATOM     13  H   LIG    1       -3.829   1.598   0.617  0.00  0.00    +0.292 HD
ENDBRANCH   7  12
BRANCH   1  14
ATOM     14  C   LIG    1       -0.158   1.570   1.443  0.00  0.00    +0.042 C 
BRANCH  14  16
ATOM     15  C   LIG    1        0.949   3.788   0.986  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        0.188   2.618   0.382  0.00  0.00    +0.001 C 
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   2  17
ATOM     17  O   LIG    1        1.126  -0.856   0.882  0.00  0.00    -0.471 OA
BRANCH  17  18
ATOM     18  C   LIG    1        2.052  -1.250  -0.134  0.00  0.00    +0.311 C 
BRANCH  18  19
ATOM     19  C   LIG    1        3.419  -0.765   0.347  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1        4.407  -1.687   0.730  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1        5.656  -1.246   1.172  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        5.932   0.118   1.240  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        4.960   1.044   0.869  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        3.711   0.606   0.425  0.00  0.00    +0.008 A 
ENDBRANCH  18  19
BRANCH  18  25
ATOM     25  C   LIG    1        1.821  -0.818  -1.603  0.00  0.00    +0.351 C 
ATOM     26  O   LIG    1        0.966  -0.061  -2.037  0.00  0.00    -0.246 OA
BRANCH  25  27
ATOM     27  O   LIG    1        2.686  -1.403  -2.466  0.00  0.00    -0.478 OA
ATOM     28  H   LIG    1        2.445  -1.025  -3.338  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  18  25
ENDBRANCH  17  18
ENDBRANCH   2  17
TORSDOF 10