REMARK  Name = BDB039112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        6.271  -0.176   0.398  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        5.130  -0.877   0.050  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.856  -0.177   0.169  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.689  -0.880  -0.477  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        2.824  -2.149  -1.088  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        1.728  -2.771  -1.703  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        0.461  -2.180  -1.708  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.334  -0.938  -1.077  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.736  -0.086  -0.879  0.00  0.00    -0.327 N 
ATOM     10  C   LIG    1       -0.273   1.034  -0.217  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        1.014   0.911   0.045  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        4.179  -2.812  -1.133  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.408  -0.291  -0.479  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.080  -2.332   0.001  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        6.290   1.023   0.652  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -1.091   2.244   0.139  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -0.742   3.416  -0.790  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1       -1.524   4.676  -0.421  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1       -1.327   5.053   1.044  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1       -1.663   3.892   1.975  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -0.876   2.635   1.611  0.00  0.00    +0.011 C 
ENDBRANCH  10  16
BRANCH   1  23
ATOM     22  C   LIG    1        8.581  -0.272   0.776  0.00  0.00    +0.282 C 
ATOM     23  O   LIG    1        7.382  -0.964   0.427  0.00  0.00    -0.454 OA
ENDBRANCH   1  23
BRANCH   9  24
ATOM     24  C   LIG    1       -2.086  -0.348  -1.356  0.00  0.00    +0.128 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.844  -1.404  -0.522  0.00  0.00    +0.022 C 
ATOM     26  C   LIG    1       -3.195  -0.969   0.923  0.00  0.00    +0.102 C 
ATOM     27  C   LIG    1       -3.937  -2.095   1.661  0.00  0.00    +0.015 C 
ATOM     28  C   LIG    1       -5.160  -2.590   0.891  0.00  0.00    +0.001 C 
ATOM     29  C   LIG    1       -4.793  -3.033  -0.520  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1       -4.062  -1.940  -1.296  0.00  0.00    +0.006 C 
BRANCH  26  31
ATOM     31  C   LIG    1       -3.981   0.317   1.101  0.00  0.00    +0.308 C 
ATOM     32  O   LIG    1       -4.083   0.940   2.146  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -4.633   0.749   0.011  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1       -5.120   1.539   0.330  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  26  31
ENDBRANCH  24  25
ENDBRANCH   9  24
TORSDOF 6