REMARK  Name = BDB022178
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.219  -1.060  -0.395  0.00  0.00    +0.171 C 
ATOM      2  C   LIG    1       -1.234  -0.077   0.256  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1       -2.595  -0.699   0.349  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -3.896  -0.205   0.641  0.00  0.00    +0.066 A 
ATOM      5  N   LIG    1       -4.802  -1.194   0.670  0.00  0.00    -0.175 NA
ATOM      6  N   LIG    1       -4.092  -2.312   0.430  0.00  0.00    -0.253 N 
ATOM      7  C   LIG    1       -4.771  -3.584   0.407  0.00  0.00    +0.174 C 
ATOM      8  C   LIG    1       -4.332   1.187   0.920  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1       -2.763  -2.061   0.264  0.00  0.00    +0.127 A 
ATOM     10  N   LIG    1       -1.756  -2.979   0.115  0.00  0.00    -0.269 N 
ATOM     11  H   LIG    1       -1.902  -3.967   0.281  0.00  0.00    +0.156 HD
ATOM     12  C   LIG    1       -0.458  -2.537   0.022  0.00  0.00    +0.240 C 
ATOM     13  O   LIG    1        0.475  -3.328   0.189  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   2  14
ATOM     14  C   LIG    1       -1.394   1.228  -0.509  0.00  0.00    -0.036 A 
ATOM     15  C   LIG    1       -1.873   1.267  -1.834  0.00  0.00    +0.022 A 
ATOM     16  C   LIG    1       -1.985   2.483  -2.512  0.00  0.00    +0.053 A 
ATOM     17 BR   LIG    1       -2.645   2.500  -4.285  0.00  0.00    -0.047 Br
ATOM     18  C   LIG    1       -1.619   3.667  -1.881  0.00  0.00    +0.137 A 
ATOM     19  F   LIG    1       -1.727   4.846  -2.512  0.00  0.00    -0.204 F 
ATOM     20  C   LIG    1       -1.139   3.651  -0.576  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1       -1.024   2.439   0.107  0.00  0.00    +0.007 A 
ENDBRANCH   2  14
BRANCH   1  23
ATOM     22  C   LIG    1        1.926   0.126  -0.807  0.00  0.00    +0.245 C 
ATOM     23  N   LIG    1        1.179  -0.751  -0.052  0.00  0.00    -0.299 N 
ATOM     24  H   LIG    1        1.682  -1.505   0.409  0.00  0.00    +0.150 HD
ATOM     25  O   LIG    1        1.461   0.780  -1.732  0.00  0.00    -0.270 OA
BRANCH  22  29
ATOM     26  C   LIG    1        5.771  -0.335   2.438  0.00  0.00    +0.044 C 
ATOM     27  C   LIG    1        5.245  -0.013   1.070  0.00  0.00    -0.050 A 
ATOM     28  C   LIG    1        3.873  -0.110   0.796  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1        3.376   0.219  -0.474  0.00  0.00    +0.037 A 
ATOM     30  C   LIG    1        4.255   0.680  -1.461  0.00  0.00    +0.013 A 
ATOM     31  C   LIG    1        5.619   0.792  -1.189  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        6.110   0.449   0.070  0.00  0.00    +0.003 A 
ENDBRANCH  22  29
ENDBRANCH   1  23
TORSDOF 3