REMARK  Name = BDB049761
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.913   0.476   0.413  0.00  0.00    +0.132 A 
ATOM      2  C   LIG    1       -1.892  -0.323  -0.210  0.00  0.00    +0.049 A 
ATOM      3  C   LIG    1       -1.478  -1.355  -1.071  0.00  0.00    +0.016 A 
ATOM      4  C   LIG    1       -0.123  -1.605  -1.298  0.00  0.00    +0.024 A 
ATOM      5  C   LIG    1        0.854  -0.810  -0.697  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        0.445   0.210   0.177  0.00  0.00    +0.069 A 
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -3.339  -0.130  -0.029  0.00  0.00    +0.113 A 
ATOM      8  S   LIG    1       -4.038  -0.088   1.543  0.00  0.00    -0.067 S 
ATOM      9  C   LIG    1       -5.604   0.077   0.852  0.00  0.00    +0.040 A 
ATOM     10  C   LIG    1       -5.489   0.053  -0.538  0.00  0.00    +0.079 A 
ATOM     11  C   LIG    1       -6.660   0.166  -1.316  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1       -7.903   0.301  -0.689  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -7.992   0.323   0.699  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -6.847   0.210   1.493  0.00  0.00    +0.017 A 
ATOM     15  N   LIG    1       -4.202  -0.089  -1.026  0.00  0.00    -0.239 NA
ENDBRANCH   2   7
BRANCH   1  17
ATOM     16  C   LIG    1       -0.394   2.312   1.863  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -1.361   1.497   1.212  0.00  0.00    -0.494 OA
ENDBRANCH   1  17
BRANCH   5  18
ATOM     18  N   LIG    1        2.223  -1.103  -0.906  0.00  0.00    -0.314 N 
ATOM     19  H   LIG    1        2.348  -1.803  -1.635  0.00  0.00    +0.152 HD
BRANCH  18  20
ATOM     20  C   LIG    1        3.303  -0.177  -0.969  0.00  0.00    +0.042 A 
ATOM     21  C   LIG    1        4.606  -0.582  -0.587  0.00  0.00    +0.022 A 
ATOM     22  C   LIG    1        5.658   0.349  -0.749  0.00  0.00    +0.074 A 
ATOM     23  C   LIG    1        6.943  -0.014  -0.378  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1        7.215  -1.273   0.153  0.00  0.00    +0.043 A 
ATOM     25  C   LIG    1        6.195  -2.198   0.325  0.00  0.00    +0.021 A 
ATOM     26 CL   LIG    1        8.824  -1.684   0.601  0.00  0.00    -0.083 Cl
ATOM     27  N   LIG    1        5.466   1.578  -1.254  0.00  0.00    -0.255 NA
ATOM     28  C   LIG    1        4.219   1.925  -1.628  0.00  0.00    +0.113 A 
ATOM     29  C   LIG    1        4.895  -1.854  -0.042  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        3.123   1.094  -1.517  0.00  0.00    +0.043 A 
ENDBRANCH  18  20
ENDBRANCH   5  18
TORSDOF 4