REMARK  Name = BDB046516
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.625  -0.698  -0.491  0.00  0.00    +0.262 C 
ATOM      2  C   LIG    1        0.318   0.513  -0.391  0.00  0.00    +0.261 C 
ATOM      3  O   LIG    1       -0.015   1.565   0.152  0.00  0.00    -0.271 OA
ATOM      4  N   LIG    1        1.610   0.273  -0.860  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1        1.889  -0.930  -1.568  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1        0.821  -1.747  -1.968  0.00  0.00    +0.143 A 
ATOM      7  C   LIG    1        1.036  -2.897  -2.729  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        2.332  -3.270  -3.073  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1        3.407  -2.483  -2.666  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        3.187  -1.318  -1.924  0.00  0.00    +0.027 A 
ATOM     11  O   LIG    1       -0.487  -1.443  -1.699  0.00  0.00    -0.478 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -2.101  -0.293  -0.389  0.00  0.00    +0.095 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -2.533   0.065   1.033  0.00  0.00    +0.233 C 
BRANCH  13  14
ATOM     14  O   LIG    1       -3.932   0.376   1.076  0.00  0.00    -0.492 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -6.194  -0.249   1.054  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -4.845  -0.646   1.144  0.00  0.00    +0.124 A 
ATOM     17  C   LIG    1       -4.535  -1.997   1.315  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -5.553  -2.950   1.407  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1       -6.886  -2.561   1.335  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -7.207  -1.216   1.162  0.00  0.00    +0.008 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -6.580   1.200   0.861  0.00  0.00    +0.159 C 
BRANCH  21  23
ATOM     22  O   LIG    1       -7.577   2.492   2.641  0.00  0.00    -0.251 OA
ATOM     23  C   LIG    1       -6.573   2.004   2.140  0.00  0.00    +0.309 C 
BRANCH  23  24
ATOM     24  O   LIG    1       -5.344   2.172   2.681  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -4.653   1.692   2.173  0.00  0.00    +0.295 HD
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH  15  21
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   4  26
ATOM     26  C   LIG    1        2.633   1.292  -0.636  0.00  0.00    +0.114 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.349   1.094   0.703  0.00  0.00    +0.019 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.295   2.244   1.061  0.00  0.00    +0.002 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.458   2.476   0.091  0.00  0.00    +0.003 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.420   1.290   0.001  0.00  0.00    +0.033 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.619   1.611  -0.876  0.00  0.00    +0.213 C 
ATOM     32  F   LIG    1        8.325   2.627  -0.313  0.00  0.00    -0.249 F 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   4  26
TORSDOF 13