REMARK  Name = BDB053726
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.872   0.739   0.253  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1       -0.958   2.128   0.075  0.00  0.00    -0.264 N 
ATOM      3  C   LIG    1        0.140   2.708   0.718  0.00  0.00    +0.149 A 
ATOM      4  C   LIG    1        0.889   1.700   1.317  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        2.029   2.075   2.055  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1        2.365   3.423   2.109  0.00  0.00    +0.020 A 
ATOM      7  C   LIG    1        1.564   4.330   1.442  0.00  0.00    +0.113 A 
ATOM      8  N   LIG    1        0.456   4.026   0.737  0.00  0.00    -0.237 NA
ATOM      9  C   LIG    1        0.256   0.464   1.020  0.00  0.00    +0.108 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        0.653  -0.848   1.509  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        1.851  -1.369   1.029  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.286  -2.673   1.527  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.798  -2.889   1.351  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        4.306  -2.706  -0.019  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        4.413  -3.613  -0.473  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        3.418  -1.870  -0.843  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        2.657  -0.790  -0.053  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1       -0.040  -1.445   2.329  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -1.982   2.839  -0.647  0.00  0.00    +0.051 A 
ATOM     20  C   LIG    1       -2.288   4.169  -0.322  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -3.284   4.865  -1.015  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -3.985   4.244  -2.044  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -3.689   2.928  -2.381  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -2.695   2.228  -1.689  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   1  25
ATOM     25  O   LIG    1       -1.842  -0.067  -0.204  0.00  0.00    -0.438 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -3.269  -2.203   0.993  0.00  0.00    +0.047 C 
ATOM     27  C   LIG    1       -2.256  -2.419  -0.095  0.00  0.00    -0.008 A 
ATOM     28  C   LIG    1       -1.554  -1.337  -0.648  0.00  0.00    +0.136 A 
ATOM     29  C   LIG    1       -0.633  -1.532  -1.679  0.00  0.00    +0.085 A 
ATOM     30  C   LIG    1       -0.376  -2.823  -2.120  0.00  0.00    +0.127 A 
ATOM     31  F   LIG    1        0.526  -3.018  -3.091  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -1.035  -3.915  -1.568  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1       -1.978  -3.714  -0.559  0.00  0.00    +0.010 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 4