REMARK  Name = BDB045552
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.158  -0.165   1.351  0.00  0.00    +0.065 A 
ATOM      2  N   LIG    1       -1.855   0.028   0.205  0.00  0.00    -0.244 NA
ATOM      3  C   LIG    1       -3.203   0.024   0.265  0.00  0.00    +0.114 A 
ATOM      4  C   LIG    1       -3.911  -0.179   1.465  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -5.316  -0.189   1.466  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1       -6.019   0.011   0.278  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -5.323   0.234  -0.915  0.00  0.00    +0.102 A 
ATOM      8  C   LIG    1       -3.169  -0.376   2.634  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1       -3.927   0.221  -0.910  0.00  0.00    +0.157 A 
ATOM     10  C   LIG    1       -1.778  -0.367   2.578  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1        0.996   0.033   0.124  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1        0.310  -0.155   1.265  0.00  0.00    +0.028 C 
BRANCH  11  16
ATOM     13  C   LIG    1        5.271   0.031  -0.249  0.00  0.00    +0.161 A 
ATOM     14  C   LIG    1        4.656   0.580   0.881  0.00  0.00    +0.159 A 
ATOM     15  C   LIG    1        3.272   0.591   1.031  0.00  0.00    +0.057 A 
ATOM     16  C   LIG    1        2.463   0.030   0.039  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1        3.073  -0.508  -1.104  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1        4.468  -0.513  -1.247  0.00  0.00    +0.050 A 
BRANCH  13  20
ATOM     19  C   LIG    1        7.299  -0.454  -1.389  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1        6.641   0.094  -0.252  0.00  0.00    -0.491 OA
ENDBRANCH  13  20
BRANCH  14  21
ATOM     21  O   LIG    1        5.417   1.131   1.878  0.00  0.00    -0.503 OA
ATOM     22  H   LIG    1        6.340   1.028   1.574  0.00  0.00    +0.292 HD
ENDBRANCH  14  21
ENDBRANCH  11  16
ENDBRANCH   1  12
BRANCH   7  23
ATOM     23  C   LIG    1       -6.122   0.444  -2.135  0.00  0.00    +0.340 C 
ATOM     24  O   LIG    1       -7.140  -0.161  -2.420  0.00  0.00    -0.245 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -5.677   1.474  -2.873  0.00  0.00    -0.477 OA
ATOM     26  H   LIG    1       -6.283   1.507  -3.640  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH   7  23
BRANCH   9  27
ATOM     27  O   LIG    1       -3.209   0.366  -2.077  0.00  0.00    -0.504 OA
ATOM     28  H   LIG    1       -2.271   0.344  -1.791  0.00  0.00    +0.292 HD
ENDBRANCH   9  27
TORSDOF 7