REMARK  Name = BDB029453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.079   3.449   0.313  0.00  0.00    +0.054 A 
ATOM      2  C   LIG    1       -1.562   2.145   0.153  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1       -0.693   1.058  -0.054  0.00  0.00    +0.045 A 
ATOM      4  C   LIG    1        0.693   1.329  -0.171  0.00  0.00    +0.060 A 
ATOM      5  C   LIG    1        1.177   2.638   0.011  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1        0.294   3.691   0.256  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        1.657   0.224  -0.472  0.00  0.00    +0.268 C 
ATOM      8  N   LIG    1        2.827   0.595  -1.115  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        2.802   1.406  -1.724  0.00  0.00    +0.183 HD
ATOM     10  O   LIG    1        1.378  -0.939  -0.186  0.00  0.00    -0.268 OA
BRANCH   8  11
ATOM     11  O   LIG    1        3.516  -0.512  -1.678  0.00  0.00    -0.277 OA
BRANCH  11  12
ATOM     12  C   LIG    1        4.663  -0.822  -0.873  0.00  0.00    +0.218 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.546  -2.257  -0.370  0.00  0.00    +0.186 C 
BRANCH  13  14
ATOM     14  O   LIG    1        3.589  -2.352   0.682  0.00  0.00    -0.393 OA
ATOM     15  H   LIG    1        2.740  -2.009   0.322  0.00  0.00    +0.209 HD
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  17
ATOM     16  N   LIG    1       -2.725   5.412   0.718  0.00  0.00    -0.191 NA
ATOM     17  C   LIG    1       -1.992   4.532   0.535  0.00  0.00    +0.099 C 
ENDBRANCH   1  17
BRANCH   3  18
ATOM     18  N   LIG    1       -1.203  -0.252  -0.199  0.00  0.00    -0.312 N 
ATOM     19  H   LIG    1       -0.474  -0.943  -0.428  0.00  0.00    +0.152 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -2.313  -0.910   0.379  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1       -2.748  -2.121  -0.191  0.00  0.00    +0.145 A 
ATOM     22  F   LIG    1       -2.082  -2.633  -1.238  0.00  0.00    -0.204 F 
ATOM     23  C   LIG    1       -3.854  -2.815   0.293  0.00  0.00    +0.054 A 
ATOM     24  C   LIG    1       -4.555  -2.297   1.375  0.00  0.00    +0.016 A 
ATOM     25  I   LIG    1       -6.208  -3.311   2.120  0.00  0.00    -0.044 I 
ATOM     26  C   LIG    1       -4.149  -1.101   1.967  0.00  0.00    +0.016 A 
ATOM     27  C   LIG    1       -3.035  -0.413   1.469  0.00  0.00    +0.027 A 
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 8