REMARK  Name = BDB053117
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.470   1.921  -0.369  0.00  0.00    -0.257 N 
ATOM      2  C   LIG    1       -1.683   1.192  -0.692  0.00  0.00    +0.189 C 
ATOM      3  C   LIG    1       -2.639   1.671   0.371  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1       -1.986   2.557   1.226  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -2.610   3.159   2.302  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -3.953   2.849   2.518  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -4.631   1.960   1.662  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1       -3.976   1.366   0.578  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1       -0.607   2.715   0.753  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1        0.220   3.439   1.273  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1       -1.522  -0.323  -0.714  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -1.065  -1.017   0.425  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -0.898  -2.405   0.406  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.194  -3.120  -0.749  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -0.983  -4.827  -0.777  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -1.658  -2.462  -1.884  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -1.822  -1.073  -1.866  0.00  0.00    +0.010 A 
ENDBRANCH   2  11
BRANCH   2  18
ATOM     18  O   LIG    1       -2.131   1.698  -1.939  0.00  0.00    -0.364 OA
ATOM     19  H   LIG    1       -2.145   2.662  -1.826  0.00  0.00    +0.213 HD
ENDBRANCH   2  18
BRANCH   1  20
ATOM     20  C   LIG    1        0.746   1.849  -1.159  0.00  0.00    +0.146 C 
BRANCH  20  24
ATOM     21  C   LIG    1        3.265  -1.457  -0.023  0.00  0.00    +0.105 A 
ATOM     22  C   LIG    1        3.077  -0.394   0.864  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1        2.276   0.684   0.486  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        1.647   0.701  -0.770  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        1.852  -0.373  -1.650  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        2.653  -1.455  -1.278  0.00  0.00    +0.029 A 
BRANCH  21  27
ATOM     27  S   LIG    1        4.242  -2.840   0.480  0.00  0.00    +0.056 S 
ATOM     28  O   LIG    1        4.097  -3.909  -0.479  0.00  0.00    -0.153 OA
ATOM     29  O   LIG    1        4.073  -3.044   1.900  0.00  0.00    -0.153 OA
BRANCH  27  30
ATOM     30  N   LIG    1        5.804  -2.259   0.275  0.00  0.00    -0.204 NA
ATOM     31  H   LIG    1        6.286  -2.237   1.174  0.00  0.00    +0.144 HD
ATOM     32  H   LIG    1        6.284  -2.808  -0.438  0.00  0.00    +0.144 HD
ENDBRANCH  27  30
ENDBRANCH  21  27
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 6