REMARK  Name = BDB009627
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.003   0.598  -0.288  0.00  0.00    -0.290 N 
ATOM      2  C   LIG    1        0.226  -0.579   0.168  0.00  0.00    +0.114 C 
ATOM      3  C   LIG    1       -1.273  -0.500  -0.243  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1       -1.867   0.921  -0.244  0.00  0.00    +0.027 C 
ATOM      5  C   LIG    1       -0.970   2.037   0.306  0.00  0.00    +0.064 C 
ATOM      6  C   LIG    1       -0.828   2.014   1.841  0.00  0.00    +0.022 C 
ATOM      7  C   LIG    1        0.439   1.875  -0.288  0.00  0.00    +0.224 C 
ATOM      8  O   LIG    1        1.058   2.863  -0.687  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1        0.792  -1.914  -0.338  0.00  0.00    -0.026 A 
ATOM     10  C   LIG    1        1.001  -2.148  -1.710  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        1.498  -3.374  -2.155  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        1.786  -4.379  -1.235  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        2.396  -5.890  -1.785  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        1.581  -4.169   0.126  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        1.086  -2.942   0.574  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   3  16
ATOM     16  C   LIG    1       -2.149  -1.478   0.538  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1       -2.355  -1.351   1.920  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1       -3.146  -2.275   2.606  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       -3.374  -2.106   4.303  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -3.743  -3.336   1.932  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -3.548  -3.475   0.559  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -2.757  -2.554  -0.132  0.00  0.00    +0.004 A 
ENDBRANCH   3  16
BRANCH   1  23
ATOM     23  C   LIG    1        2.497   0.514  -0.327  0.00  0.00    +0.076 C 
BRANCH  23  25
ATOM     24  C   LIG    1        4.183   0.187  -2.230  0.00  0.00    +0.006 C 
ATOM     25  C   LIG    1        3.056   1.046  -1.667  0.00  0.00    +0.019 C 
ENDBRANCH  23  25
BRANCH  23  26
ATOM     26  C   LIG    1        3.107   1.191   0.924  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1        4.600   0.958   1.094  0.00  0.00    +0.006 C 
ENDBRANCH  23  26
ENDBRANCH   1  23
BRANCH   5  28
ATOM     28  C   LIG    1       -1.478   3.434  -0.146  0.00  0.00    +0.181 C 
BRANCH  28  29
ATOM     29  S   LIG    1       -3.148   3.908   0.280  0.00  0.00    -0.033 S 
ATOM     30  O   LIG    1       -3.647   3.069   1.349  0.00  0.00    -0.175 OA
ATOM     31  O   LIG    1       -3.165   5.352   0.420  0.00  0.00    -0.175 OA
ATOM     32  C   LIG    1       -4.091   3.531  -1.179  0.00  0.00    +0.194 C 
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 7