REMARK  Name = BDB042594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.248  -0.469  -0.234  0.00  0.00    -0.038 C 
ATOM      2  C   LIG    1        3.149   0.505   0.086  0.00  0.00    +0.054 C 
ATOM      3  C   LIG    1        1.818   0.070  -0.532  0.00  0.00    +0.113 C 
ATOM      4  N   LIG    1        1.563  -1.358  -0.317  0.00  0.00    -0.297 N 
ATOM      5  C   LIG    1        0.297  -1.901  -0.112  0.00  0.00    +0.216 C 
ATOM      6  O   LIG    1        0.082  -3.109  -0.212  0.00  0.00    -0.276 OA
ATOM      7  C   LIG    1        2.591  -2.281  -0.792  0.00  0.00    +0.135 C 
ATOM      8  C   LIG    1        3.975  -1.720  -0.641  0.00  0.00    -0.004 C 
ENDROOT
BRANCH   1  10
ATOM      9  C   LIG    1        6.244   0.822  -1.076  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.638  -0.006  -0.117  0.00  0.00    +0.016 A 
ATOM     11  C   LIG    1        6.401  -0.418   0.987  0.00  0.00    +0.014 A 
ATOM     12  C   LIG    1        7.727   0.000   1.124  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1        8.295   0.826   0.158  0.00  0.00    +0.126 A 
ATOM     14  F   LIG    1        9.566   1.221   0.297  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1        7.567   1.244  -0.947  0.00  0.00    +0.080 A 
BRANCH   9  17
ATOM     16  C   LIG    1        4.953   1.599  -3.149  0.00  0.00    +0.135 C 
ATOM     17  N   LIG    1        5.537   1.237  -2.198  0.00  0.00    -0.350 NA
ENDBRANCH   9  17
ENDBRANCH   1  10
BRANCH   5  18
ATOM     18  C   LIG    1       -0.815  -0.935   0.260  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.125  -1.668   0.555  0.00  0.00    +0.062 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.234  -0.709   0.911  0.00  0.00    +0.020 A 
ATOM     21  N   LIG    1       -3.184  -0.132   2.157  0.00  0.00    -0.326 N 
ATOM     22  H   LIG    1       -2.435  -0.364   2.798  0.00  0.00    +0.169 HD
ATOM     23  C   LIG    1       -4.111   0.758   2.650  0.00  0.00    +0.257 A 
ATOM     24  O   LIG    1       -4.005   1.242   3.771  0.00  0.00    -0.267 OA
ATOM     25  C   LIG    1       -5.240   1.101   1.751  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1       -5.310   0.511   0.471  0.00  0.00    -0.008 A 
ATOM     27  C   LIG    1       -6.388   0.841  -0.378  0.00  0.00    -0.040 A 
ATOM     28  C   LIG    1       -7.361   1.748   0.078  0.00  0.00    +0.042 A 
ATOM     29  C   LIG    1       -7.264   2.314   1.346  0.00  0.00    +0.124 A 
ATOM     30  F   LIG    1       -8.205   3.176   1.753  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1       -6.538   0.255  -1.756  0.00  0.00    +0.044 C 
ATOM     32  C   LIG    1       -6.213   2.001   2.191  0.00  0.00    +0.052 A 
ATOM     33  C   LIG    1       -4.247  -0.427   0.076  0.00  0.00    +0.030 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   5  18
TORSDOF 5