REMARK  Name = BDB053917
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.861  -0.439  -1.144  0.00  0.00    +0.029 C 
ATOM      2  C   LIG    1       -1.992  -0.523  -0.099  0.00  0.00    +0.112 C 
ATOM      3  N   LIG    1       -3.268  -0.973  -0.697  0.00  0.00    -0.329 N 
ATOM      4  C   LIG    1       -3.338  -0.994  -2.164  0.00  0.00    +0.105 C 
ATOM      5  C   LIG    1       -2.735   0.284  -2.736  0.00  0.00    +0.019 C 
ATOM      6  C   LIG    1       -1.271   0.466  -2.320  0.00  0.00    +0.010 C 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -4.407  -0.699   0.070  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -5.550  -0.072  -0.448  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1       -6.677   0.185   0.352  0.00  0.00    +0.061 A 
ATOM     10  C   LIG    1       -6.679  -0.189   1.697  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1       -5.560  -0.816   2.234  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -4.445  -1.064   1.428  0.00  0.00    +0.023 A 
BRANCH   9  13
ATOM     13  C   LIG    1       -7.838   0.861  -0.276  0.00  0.00    +0.337 C 
ATOM     14  O   LIG    1       -7.913   1.223  -1.436  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -8.857   1.055   0.580  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -9.539   1.499   0.034  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   3   7
BRANCH   1  18
ATOM     17  C   LIG    1        1.561  -0.661  -0.499  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1        0.427   0.056  -0.522  0.00  0.00    -0.021 C 
BRANCH  17  21
ATOM     19  C   LIG    1        2.067   1.260   2.114  0.00  0.00    +0.067 C 
ATOM     20  C   LIG    1        3.039   0.650   1.167  0.00  0.00    +0.053 A 
ATOM     21  C   LIG    1        2.768  -0.171   0.077  0.00  0.00    +0.035 A 
ATOM     22  S   LIG    1        4.271  -0.659  -0.620  0.00  0.00    -0.068 S 
ATOM     23  C   LIG    1        5.145   0.282   0.520  0.00  0.00    +0.109 A 
ATOM     24  N   LIG    1        4.383   0.906   1.395  0.00  0.00    -0.244 NA
BRANCH  23  25
ATOM     25  C   LIG    1        6.622   0.363   0.515  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        7.434  -0.263  -0.447  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1        8.830  -0.148  -0.398  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        9.432   0.595   0.612  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       11.146   0.733   0.669  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        8.653   1.225   1.576  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        7.260   1.109   1.525  0.00  0.00    +0.012 A 
ENDBRANCH  23  25
ENDBRANCH  17  21
ENDBRANCH   1  18
TORSDOF 6