REMARK  Name = BDB056654
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.881   0.298  -0.127  0.00  0.00    -0.289 N 
ATOM      2  C   LIG    1        0.071  -0.819  -0.656  0.00  0.00    +0.114 C 
ATOM      3  C   LIG    1       -1.435  -0.723  -0.296  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1       -1.950   0.690  -0.608  0.00  0.00    +0.026 C 
ATOM      5  C   LIG    1       -1.112   1.835  -0.007  0.00  0.00    +0.055 C 
ATOM      6  C   LIG    1       -1.387   2.005   1.502  0.00  0.00    +0.021 C 
ATOM      7  C   LIG    1        0.404   1.607  -0.141  0.00  0.00    +0.223 C 
ATOM      8  O   LIG    1        1.174   2.568  -0.110  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1        0.256  -1.053  -2.160  0.00  0.00    -0.026 A 
ATOM     10  C   LIG    1        0.321  -2.377  -2.635  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        0.465  -2.645  -3.999  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        0.540  -1.594  -4.907  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        0.715  -1.922  -6.586  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        0.473  -0.277  -4.461  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        0.329  -0.008  -3.097  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   3  16
ATOM     16  C   LIG    1       -1.845  -1.215   1.093  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1       -0.937  -1.447   2.137  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1       -1.378  -1.911   3.380  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       -0.234  -2.178   4.638  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -2.727  -2.157   3.608  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -3.644  -1.938   2.584  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -3.207  -1.475   1.341  0.00  0.00    +0.004 A 
ENDBRANCH   3  16
BRANCH   1  24
ATOM     23  C   LIG    1        3.171   0.446  -1.176  0.00  0.00    +0.030 C 
ATOM     24  C   LIG    1        2.346   0.058   0.059  0.00  0.00    +0.094 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.881   0.763   1.317  0.00  0.00    +0.187 C 
BRANCH  25  26
ATOM     26  S   LIG    1        4.159  -0.173   2.147  0.00  0.00    -0.032 S 
ATOM     27  O   LIG    1        4.819   0.713   3.087  0.00  0.00    -0.175 OA
ATOM     28  O   LIG    1        4.928  -0.909   1.163  0.00  0.00    -0.175 OA
ATOM     29  C   LIG    1        3.245  -1.358   3.105  0.00  0.00    +0.194 C 
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
BRANCH   5  30
ATOM     30  C   LIG    1       -1.439   3.163  -0.737  0.00  0.00    +0.136 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -2.902   3.506  -0.750  0.00  0.00    +0.306 C 
ATOM     32  O   LIG    1       -3.565   3.897   0.195  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -3.471   3.308  -1.953  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1       -4.403   3.586  -1.826  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH   5  30
TORSDOF 8