REMARK  Name = BDB047135
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.232   0.084   1.190  0.00  0.00    -0.276 N 
ATOM      2  C   LIG    1       -0.120   1.190   2.033  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1        0.710   1.295   2.933  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1       -1.059   2.312   1.875  0.00  0.00    +0.038 A 
ATOM      5  C   LIG    1       -0.645   3.458   1.194  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -1.537   4.518   1.052  0.00  0.00    +0.014 A 
ATOM      7  I   LIG    1       -0.953   6.223   0.018  0.00  0.00    -0.044 I 
ATOM      8  C   LIG    1       -2.821   4.443   1.599  0.00  0.00    +0.014 A 
ATOM      9  C   LIG    1       -3.216   3.302   2.302  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -2.332   2.233   2.448  0.00  0.00    +0.013 A 
ENDBRANCH   2   4
BRANCH   1  11
ATOM     11  C   LIG    1       -1.125   0.042  -0.005  0.00  0.00    +0.216 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -1.851  -1.298  -0.134  0.00  0.00    -0.016 A 
ATOM     13  C   LIG    1       -2.825  -1.632   0.828  0.00  0.00    +0.006 A 
ATOM     14  C   LIG    1       -3.501  -2.852   0.775  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -3.216  -3.762  -0.237  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -2.253  -3.454  -1.195  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -1.574  -2.233  -1.143  0.00  0.00    +0.006 A 
ENDBRANCH  11  12
BRANCH  11  19
ATOM     18  O   LIG    1       -0.858   0.408  -2.449  0.00  0.00    -0.249 OA
ATOM     19  C   LIG    1       -0.481   0.593  -1.300  0.00  0.00    +0.330 C 
BRANCH  19  20
ATOM     20  O   LIG    1        0.522   1.474  -1.088  0.00  0.00    -0.479 OA
ATOM     21  H   LIG    1        0.817   1.724  -1.989  0.00  0.00    +0.295 HD
ENDBRANCH  19  20
ENDBRANCH  11  19
ENDBRANCH   1  11
BRANCH   1  22
ATOM     22  C   LIG    1        0.731  -1.006   1.391  0.00  0.00    +0.144 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.900  -0.985   0.433  0.00  0.00    -0.030 A 
ATOM     24  C   LIG    1        2.868   0.026   0.515  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        3.950   0.051  -0.368  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        4.087  -0.937  -1.354  0.00  0.00    +0.055 A 
ATOM     27  C   LIG    1        3.131  -1.960  -1.422  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        2.050  -1.984  -0.537  0.00  0.00    +0.006 A 
BRANCH  26  29
ATOM     29  C   LIG    1        5.267  -0.918  -2.292  0.00  0.00    +0.417 C 
ATOM     30  F   LIG    1        5.635   0.343  -2.658  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1        6.376  -1.489  -1.747  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        5.037  -1.586  -3.458  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 8