REMARK  Name = BDB012247
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.050   2.540   0.407  0.00  0.00    -0.312 N 
ATOM      2  H   LIG    1       -0.070   2.051   1.293  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -1.262   2.870  -0.169  0.00  0.00    +0.214 C 
ATOM      4  O   LIG    1       -1.378   3.257  -1.326  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        3.514   0.572  -0.108  0.00  0.00    +0.174 C 
ATOM      6  C   LIG    1        2.072   0.132  -0.423  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1        1.298   1.208  -1.183  0.00  0.00    +0.026 C 
ATOM      8  C   LIG    1        1.183   2.513  -0.373  0.00  0.00    +0.073 C 
ATOM      9  C   LIG    1        2.388   2.741   0.554  0.00  0.00    +0.026 C 
ATOM     10  C   LIG    1        3.649   2.102  -0.008  0.00  0.00    +0.046 C 
BRANCH   5  11
ATOM     11  O   LIG    1        4.402   0.160  -1.156  0.00  0.00    -0.489 OA
BRANCH  11  17
ATOM     12  C   LIG    1        6.667  -2.513  -2.111  0.00  0.00    +0.073 A 
ATOM     13  C   LIG    1        6.321  -3.537  -1.226  0.00  0.00    +0.059 A 
ATOM     14 CL   LIG    1        7.106  -5.075  -1.243  0.00  0.00    -0.082 Cl
ATOM     15  C   LIG    1        5.304  -3.333  -0.288  0.00  0.00    +0.025 A 
ATOM     16  C   LIG    1        4.632  -2.108  -0.226  0.00  0.00    +0.047 A 
ATOM     17  C   LIG    1        4.976  -1.077  -1.098  0.00  0.00    +0.122 A 
ATOM     18  C   LIG    1        5.988  -1.288  -2.041  0.00  0.00    +0.066 A 
BRANCH  12  20
ATOM     19  N   LIG    1        8.531  -2.777  -3.894  0.00  0.00    -0.191 NA
ATOM     20  C   LIG    1        7.699  -2.674  -3.091  0.00  0.00    +0.101 C 
ENDBRANCH  12  20
ENDBRANCH  11  17
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  21
ATOM     21  C   LIG    1       -2.425   2.724   0.789  0.00  0.00    +0.107 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.748   2.997   0.084  0.00  0.00    +0.086 C 
BRANCH  22  23
ATOM     23  S   LIG    1       -5.160   2.810   1.219  0.00  0.00    -0.087 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.366   1.086   1.231  0.00  0.00    +0.170 A 
ATOM     25  N   LIG    1       -6.470   0.710   1.932  0.00  0.00    -0.301 N 
ATOM     26  H   LIG    1       -7.047   1.418   2.359  0.00  0.00    +0.171 HD
ATOM     27  C   LIG    1       -6.838  -0.599   2.095  0.00  0.00    +0.260 A 
ATOM     28  O   LIG    1       -7.825  -0.927   2.741  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -5.962  -1.589   1.443  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1       -4.853  -1.104   0.741  0.00  0.00    +0.079 A 
ATOM     31  C   LIG    1       -4.011  -2.020   0.108  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1       -4.272  -3.392   0.179  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -5.381  -3.860   0.886  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -6.233  -2.958   1.522  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1       -4.558   0.268   0.650  0.00  0.00    -0.223 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 8