REMARK  Name = BDB021048
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.812   5.195  -0.069  0.00  0.00    +0.129 C 
ATOM      2  N   LIG    1       -5.267   3.870   0.103  0.00  0.00    -0.302 N 
ATOM      3  H   LIG    1       -5.896   3.115  -0.122  0.00  0.00    +0.150 HD
ATOM      4  C   LIG    1       -3.968   3.627  -0.269  0.00  0.00    +0.302 C 
ATOM      5  N   LIG    1       -3.554   2.313  -0.090  0.00  0.00    -0.278 N 
ATOM      6  C   LIG    1       -2.170   2.035  -0.478  0.00  0.00    +0.164 C 
ATOM      7  C   LIG    1       -1.912   0.571  -0.534  0.00  0.00    +0.064 A 
ATOM      8  N   LIG    1       -2.803  -0.362  -0.065  0.00  0.00    -0.328 N 
ATOM      9  C   LIG    1       -2.260  -1.605  -0.229  0.00  0.00    +0.114 A 
ATOM     10  N   LIG    1       -1.054  -1.518  -0.748  0.00  0.00    -0.232 NA
ATOM     11  C   LIG    1       -4.095  -0.024   0.493  0.00  0.00    +0.142 C 
ATOM     12  C   LIG    1       -0.829  -0.177  -0.955  0.00  0.00    +0.094 A 
ATOM     13  C   LIG    1       -4.119   1.433   0.941  0.00  0.00    +0.131 C 
ATOM     14  O   LIG    1       -3.242   4.502  -0.732  0.00  0.00    -0.253 OA
ENDROOT
BRANCH  12  15
ATOM     15  C   LIG    1        0.411   0.340  -1.506  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1        1.664   0.068  -0.891  0.00  0.00    +0.009 A 
ATOM     17  C   LIG    1        2.838   0.607  -1.460  0.00  0.00    -0.014 A 
ATOM     18  C   LIG    1        4.078   0.358  -0.856  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1        4.138  -0.415   0.298  0.00  0.00    +0.091 A 
ATOM     20  N   LIG    1        3.035  -0.949   0.875  0.00  0.00    -0.253 NA
ATOM     21  C   LIG    1        2.753   1.388  -2.623  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1        1.523   1.638  -3.229  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        1.845  -0.702   0.271  0.00  0.00    +0.120 A 
ATOM     24  C   LIG    1        0.358   1.115  -2.674  0.00  0.00    +0.011 A 
BRANCH  19  25
ATOM     25  C   LIG    1        5.420  -0.695   0.960  0.00  0.00    +0.111 A 
ATOM     26  N   LIG    1        6.597  -0.212   0.514  0.00  0.00    -0.170 NA
ATOM     27  N   LIG    1        7.507  -0.691   1.380  0.00  0.00    -0.274 N 
ATOM     28  C   LIG    1        8.900  -0.363   1.193  0.00  0.00    +0.172 C 
ATOM     29  C   LIG    1        6.975  -1.459   2.368  0.00  0.00    +0.108 A 
ATOM     30  C   LIG    1        5.622  -1.484   2.127  0.00  0.00    +0.051 A 
ENDBRANCH  19  25
ENDBRANCH  12  15
BRANCH   9  31
ATOM     31  C   LIG    1       -2.927  -2.956   0.152  0.00  0.00    +0.066 C 
ATOM     32  C   LIG    1       -2.434  -4.191  -0.637  0.00  0.00    +0.086 C 
ATOM     33  C   LIG    1       -2.525  -4.975   0.691  0.00  0.00    +0.250 C 
ATOM     34  F   LIG    1       -3.714  -5.580   0.920  0.00  0.00    -0.206 F 
ATOM     35  F   LIG    1       -1.567  -5.902   0.905  0.00  0.00    -0.206 F 
ATOM     36  C   LIG    1       -2.335  -3.622   1.413  0.00  0.00    +0.086 C 
ENDBRANCH   9  31
TORSDOF 3