REMARK  Name = BDB049517
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.131  -0.404   0.662  0.00  0.00    +0.051 C 
ATOM      2  C   LIG    1       -0.072  -1.847   0.127  0.00  0.00    +0.079 C 
ATOM      3  C   LIG    1       -1.609  -2.042   0.195  0.00  0.00    +0.104 C 
ATOM      4  N   LIG    1       -2.194  -0.708   0.394  0.00  0.00    -0.296 NA
ATOM      5  C   LIG    1       -1.137   0.266   0.104  0.00  0.00    +0.094 C 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        3.741   1.820  -0.327  0.00  0.00    +0.161 A 
ATOM      7  C   LIG    1        3.648   0.460  -0.674  0.00  0.00    +0.162 A 
ATOM      8  C   LIG    1        2.484  -0.260  -0.362  0.00  0.00    +0.053 A 
ATOM      9  C   LIG    1        1.401   0.346   0.293  0.00  0.00    -0.038 A 
ATOM     10  C   LIG    1        1.528   1.696   0.655  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1        2.678   2.427   0.344  0.00  0.00    +0.049 A 
BRANCH   6  13
ATOM     12  C   LIG    1        5.025   3.834  -0.353  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1        4.907   2.457  -0.675  0.00  0.00    -0.491 OA
ENDBRANCH   6  13
BRANCH   7  14
ATOM     14  O   LIG    1        4.737  -0.074  -1.321  0.00  0.00    -0.491 OA
ATOM     15  C   LIG    1        4.751  -1.478  -1.533  0.00  0.00    +0.277 C 
ENDBRANCH   7  14
ENDBRANCH   1   9
BRANCH   2  16
ATOM     16  N   LIG    1        0.778  -2.918   0.694  0.00  0.00    -0.304 NA
ATOM     17  C   LIG    1        0.508  -4.212   0.067  0.00  0.00    +0.104 C 
ATOM     18  C   LIG    1        0.706  -3.030   2.149  0.00  0.00    +0.104 C 
ENDBRANCH   2  16
BRANCH   4  19
ATOM     19  C   LIG    1       -3.418  -0.507  -0.384  0.00  0.00    +0.123 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.160   0.753  -0.004  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1       -4.894   0.893   1.184  0.00  0.00    +0.025 A 
ATOM     22 BR   LIG    1       -5.062  -0.514   2.452  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -5.551   2.096   1.482  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1       -5.482   3.175   0.602  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.758   3.053  -0.578  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1       -4.108   1.855  -0.868  0.00  0.00    +0.129 A 
ATOM     27  F   LIG    1       -3.414   1.774  -2.013  0.00  0.00    -0.205 F 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 6