REMARK  Name = BDB039274
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.688  -3.721   1.737  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   7
ATOM      2  C   LIG    1       -3.515  -1.273  -1.999  0.00  0.00    +0.047 C 
ATOM      3  C   LIG    1       -2.767  -1.183  -0.697  0.00  0.00    -0.008 A 
ATOM      4  C   LIG    1       -2.670   0.040  -0.007  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1       -1.998   0.085   1.217  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -1.406  -1.068   1.742  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -1.477  -2.278   1.052  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1       -2.172  -2.336  -0.157  0.00  0.00    +0.021 A 
BRANCH   4   9
ATOM      9  O   LIG    1       -3.276   1.108  -0.614  0.00  0.00    -0.481 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -3.099   2.401  -0.064  0.00  0.00    +0.349 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -4.000   2.764   1.117  0.00  0.00    +0.343 C 
ATOM     12  O   LIG    1       -4.831   2.032   1.631  0.00  0.00    -0.247 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -3.787   4.027   1.568  0.00  0.00    -0.478 OA
ATOM     14  H   LIG    1       -3.112   4.532   1.075  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   4   9
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  C   LIG    1        0.636  -3.986   0.504  0.00  0.00    +0.139 C 
BRANCH  15  16
ATOM     16  C   LIG    1        1.594  -2.842   0.428  0.00  0.00    +0.113 A 
ATOM     17  S   LIG    1        1.605  -1.783  -0.926  0.00  0.00    -0.050 S 
ATOM     18  C   LIG    1        2.875  -0.906  -0.159  0.00  0.00    +0.132 A 
ATOM     19  N   LIG    1        3.233  -1.431   0.998  0.00  0.00    -0.141 NA
ATOM     20  N   LIG    1        2.504  -2.552   1.333  0.00  0.00    -0.145 NA
BRANCH  18  21
ATOM     21  C   LIG    1        3.478   0.308  -0.741  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        4.410   1.034   0.026  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1        5.008   2.193  -0.475  0.00  0.00    +0.077 A 
ATOM     24 CL   LIG    1        6.137   3.054   0.498  0.00  0.00    -0.081 Cl
ATOM     25  C   LIG    1        4.686   2.642  -1.751  0.00  0.00    +0.142 A 
ATOM     26  F   LIG    1        5.244   3.753  -2.252  0.00  0.00    -0.204 F 
ATOM     27  C   LIG    1        3.772   1.944  -2.531  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1        3.171   0.784  -2.030  0.00  0.00    +0.013 A 
ENDBRANCH  18  21
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 8