REMARK  Name = BDB054961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.580   1.629  -0.216  0.00  0.00    +0.043 A 
ATOM      2  N   LIG    1       -0.738   1.390  -0.613  0.00  0.00    -0.313 N 
ATOM      3  C   LIG    1       -0.881   0.911  -1.888  0.00  0.00    +0.171 A 
ATOM      4  N   LIG    1       -2.054   0.672  -2.386  0.00  0.00    -0.250 NA
ATOM      5  C   LIG    1       -2.953   1.212  -1.286  0.00  0.00    +0.165 C 
ATOM      6  S   LIG    1        0.666   0.663  -2.646  0.00  0.00    -0.045 S 
ATOM      7  C   LIG    1       -2.046   1.399   0.005  0.00  0.00    +0.148 C 
ATOM      8  C   LIG    1        1.448   1.286  -1.200  0.00  0.00    +0.097 A 
ENDROOT
BRANCH   8   9
ATOM      9  C   LIG    1        2.920   1.432  -1.168  0.00  0.00    +0.255 C 
ATOM     10  N   LIG    1        3.674   0.278  -1.048  0.00  0.00    -0.295 N 
ATOM     11  C   LIG    1        3.138  -1.076  -0.853  0.00  0.00    +0.123 C 
ATOM     12  C   LIG    1        4.118  -1.982  -0.082  0.00  0.00    +0.103 C 
ATOM     13  N   LIG    1        5.478  -2.067  -0.647  0.00  0.00    -0.302 NA
ATOM     14  C   LIG    1        5.708  -3.329  -1.343  0.00  0.00    +0.105 C 
ATOM     15  C   LIG    1        5.800  -0.921  -1.522  0.00  0.00    +0.103 C 
ATOM     16  C   LIG    1        5.133   0.391  -1.077  0.00  0.00    +0.123 C 
ATOM     17  O   LIG    1        3.414   2.557  -1.222  0.00  0.00    -0.269 OA
ENDBRANCH   8   9
BRANCH   5  18
ATOM     18  C   LIG    1       -4.248   0.445  -1.106  0.00  0.00    -0.021 A 
ATOM     19  C   LIG    1       -4.431  -0.832  -1.658  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -5.624  -1.531  -1.459  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -6.647  -0.956  -0.711  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1       -8.116  -1.817  -0.463  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1       -6.489   0.314  -0.163  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -5.296   1.013  -0.362  0.00  0.00    +0.007 A 
ENDBRANCH   5  18
BRANCH   7  25
ATOM     25  C   LIG    1       -2.187   0.309   1.057  0.00  0.00    -0.022 A 
ATOM     26  C   LIG    1       -2.754   0.624   2.305  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -2.920  -0.359   3.284  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -2.526  -1.669   3.024  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       -2.733  -2.880   4.228  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -1.968  -2.004   1.794  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -1.801  -1.021   0.816  0.00  0.00    +0.007 A 
ENDBRANCH   7  25
BRANCH   1  33
ATOM     32  C   LIG    1        1.139   1.174   2.207  0.00  0.00    +0.014 C 
ATOM     33  C   LIG    1        0.997   2.230   1.111  0.00  0.00    +0.031 C 
ATOM     34  C   LIG    1        0.131   3.401   1.577  0.00  0.00    +0.014 C 
ENDBRANCH   1  33
TORSDOF 4