REMARK  Name = BDB046116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.929  -1.090  -0.927  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        1.443  -0.906   0.363  0.00  0.00    +0.062 A 
ATOM      3  C   LIG    1        0.178  -0.319   0.584  0.00  0.00    +0.083 A 
ATOM      4  C   LIG    1       -0.616   0.094  -0.511  0.00  0.00    +0.048 A 
ATOM      5  C   LIG    1       -0.109  -0.096  -1.800  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        1.147  -0.678  -2.002  0.00  0.00    +0.047 A 
ENDROOT
BRANCH   4   7
ATOM      7  N   LIG    1       -1.888   0.673  -0.287  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -2.148   0.741   0.698  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -2.792   1.152  -1.212  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1       -2.648   1.212  -2.427  0.00  0.00    -0.270 OA
BRANCH   9  11
ATOM     11  C   LIG    1       -4.040   1.722  -0.641  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -4.835   1.071   0.313  0.00  0.00    +0.054 A 
ATOM     13 CL   LIG    1       -4.480  -0.510   0.914  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1       -5.995   1.688   0.794  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -6.365   2.944   0.316  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -7.792   3.697   0.913  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -5.594   3.591  -0.645  0.00  0.00    +0.021 A 
ATOM     18  C   LIG    1       -4.436   2.979  -1.128  0.00  0.00    +0.016 A 
ENDBRANCH   9  11
ENDBRANCH   4   7
BRANCH   3  19
ATOM     19  C   LIG    1       -0.215  -0.186   2.016  0.00  0.00    +0.339 C 
ATOM     20  O   LIG    1        0.423  -0.604   2.966  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -1.375   0.468   2.225  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1       -1.455   0.450   3.205  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH   3  19
BRANCH   1  23
ATOM     23  O   LIG    1        3.130  -1.636  -1.278  0.00  0.00    -0.491 OA
BRANCH  23  24
ATOM     24  C   LIG    1        3.973  -2.181  -0.257  0.00  0.00    +0.239 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.896  -1.102   0.305  0.00  0.00    +0.110 C 
BRANCH  25  27
ATOM     26  C   LIG    1        7.157  -2.685   0.587  0.00  0.00    +0.084 C 
ATOM     27  S   LIG    1        6.008  -1.728   1.607  0.00  0.00    -0.161 S 
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 8