REMARK  Name = BDB042539
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.180  -0.660   3.173  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.309  -0.573   1.952  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -1.559  -0.520   1.336  0.00  0.00    -0.297 N 
ATOM      4  C   LIG    1       -2.741  -0.726   2.172  0.00  0.00    +0.113 C 
ATOM      5  C   LIG    1       -3.907   0.155   1.723  0.00  0.00    +0.054 C 
ATOM      6  C   LIG    1       -4.109   0.095   0.229  0.00  0.00    -0.040 C 
ATOM      7  C   LIG    1       -3.104  -0.310  -0.571  0.00  0.00    -0.004 C 
ATOM      8  C   LIG    1       -1.737  -0.714  -0.101  0.00  0.00    +0.135 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1       -5.418   0.511  -0.315  0.00  0.00    -0.004 A 
ATOM     10  C   LIG    1       -6.119   1.599   0.209  0.00  0.00    +0.122 A 
ATOM     11  N   LIG    1       -7.330   2.025  -0.226  0.00  0.00    -0.227 NA
ATOM     12  C   LIG    1       -7.879   1.328  -1.238  0.00  0.00    +0.213 A 
ATOM     13  F   LIG    1       -9.077   1.726  -1.688  0.00  0.00    -0.184 F 
ATOM     14  C   LIG    1       -7.283   0.231  -1.832  0.00  0.00    +0.060 A 
ATOM     15  C   LIG    1       -6.037  -0.183  -1.361  0.00  0.00    +0.014 A 
ENDBRANCH   6   9
BRANCH   2  16
ATOM     16  C   LIG    1        0.905  -0.500   1.040  0.00  0.00    +0.102 C 
BRANCH  16  17
ATOM     17  C   LIG    1        2.212  -0.562   1.832  0.00  0.00    +0.062 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.417  -0.468   0.929  0.00  0.00    +0.020 A 
ATOM     19  N   LIG    1        3.729  -1.582   0.183  0.00  0.00    -0.326 N 
ATOM     20  H   LIG    1        3.170  -2.424   0.266  0.00  0.00    +0.169 HD
ATOM     21  C   LIG    1        4.791  -1.679  -0.689  0.00  0.00    +0.257 A 
ATOM     22  O   LIG    1        5.009  -2.700  -1.330  0.00  0.00    -0.267 OA
ATOM     23  C   LIG    1        5.653  -0.479  -0.811  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1        5.342   0.657  -0.044  0.00  0.00    -0.011 A 
ATOM     25  C   LIG    1        6.150   1.795  -0.149  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1        7.250   1.790  -1.011  0.00  0.00    +0.039 A 
ATOM     27  C   LIG    1        7.539   0.654  -1.762  0.00  0.00    +0.124 A 
ATOM     28  F   LIG    1        8.596   0.662  -2.584  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1        6.752  -0.486  -1.672  0.00  0.00    +0.052 A 
ATOM     30  C   LIG    1        4.181   0.633   0.850  0.00  0.00    +0.030 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 4