REMARK  Name = BDB047857
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.732   0.033   1.013  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -2.587   1.165   1.831  0.00  0.00    +0.013 A 
ATOM      3  C   LIG    1       -1.520   2.060   1.613  0.00  0.00    +0.000 A 
ATOM      4  C   LIG    1       -1.108   3.265   2.244  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1        0.017   3.716   1.594  0.00  0.00    +0.087 A 
ATOM      6  N   LIG    1        0.317   2.819   0.596  0.00  0.00    -0.341 N 
ATOM      7  C   LIG    1       -0.620   1.802   0.577  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1       -0.747   0.678  -0.253  0.00  0.00    +0.026 A 
ATOM      9  C   LIG    1       -1.813  -0.196  -0.017  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -3.887  -0.918   1.225  0.00  0.00    +0.078 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -5.088  -0.596   0.326  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.983   0.479   0.939  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1       -5.912   0.973   2.053  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -6.952   0.889   0.086  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1       -7.466   1.535   0.613  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1       -5.880  -1.782   0.154  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1       -6.410  -3.732  -1.114  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1       -5.581  -2.464  -1.061  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  19
ATOM     19  C   LIG    1        1.435   2.963  -0.330  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.473   1.918  -0.126  0.00  0.00    +0.102 A 
ATOM     21  C   LIG    1        3.112   1.505   1.025  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1        3.037   1.872   2.450  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1        3.987   0.514   0.686  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1        3.855   0.377  -0.668  0.00  0.00    +0.228 A 
ATOM     25  N   LIG    1        2.958   1.192  -1.196  0.00  0.00    -0.212 NA
BRANCH  24  26
ATOM     26  C   LIG    1        4.658  -0.655  -1.337  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1        5.824  -1.246  -0.798  0.00  0.00    -0.038 A 
ATOM     28  C   LIG    1        6.396  -0.865   0.542  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1        6.494  -2.244  -1.535  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        6.040  -2.642  -2.791  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        4.907  -2.052  -3.334  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        4.227  -1.069  -2.614  0.00  0.00    +0.013 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 9