REMARK  Name = BDB039001
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.896  -3.146  -1.552  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        5.162  -1.973  -1.573  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.787  -1.939  -1.081  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        3.189  -0.560  -0.971  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.907   0.600  -1.347  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        3.337   1.873  -1.211  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        2.035   2.043  -0.731  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        1.328   0.887  -0.384  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1        0.052   0.675   0.104  0.00  0.00    -0.327 N 
ATOM     10  C   LIG    1       -0.111  -0.684   0.301  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        0.978  -1.331  -0.072  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        5.326   0.466  -1.844  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.875  -0.383  -0.490  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.572  -0.904  -2.469  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        6.975  -3.291  -2.115  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -1.319  -1.396   0.856  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -1.609  -1.072   2.331  0.00  0.00    +0.012 C 
ATOM     18  C   LIG    1       -3.059  -0.663   2.592  0.00  0.00    +0.015 C 
ATOM     19  C   LIG    1       -4.080  -1.627   1.966  0.00  0.00    +0.098 C 
ATOM     20  C   LIG    1       -3.712  -2.087   0.547  0.00  0.00    +0.015 C 
ATOM     21  C   LIG    1       -2.550  -1.295  -0.049  0.00  0.00    +0.012 C 
BRANCH  19  22
ATOM     22  C   LIG    1       -5.455  -0.977   1.936  0.00  0.00    +0.308 C 
ATOM     23  O   LIG    1       -5.657   0.208   1.718  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -6.465  -1.853   2.133  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -6.181  -2.777   2.268  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        6.014  -5.355  -0.781  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        5.286  -4.129  -0.834  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -0.892   1.742   0.378  0.00  0.00    +0.128 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -1.567   2.276  -0.886  0.00  0.00    +0.057 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -2.576   3.347  -0.551  0.00  0.00    -0.046 A 
ATOM     31  C   LIG    1       -2.241   4.702  -0.670  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -3.167   5.691  -0.333  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -4.433   5.335   0.129  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -4.774   3.990   0.255  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -3.852   3.000  -0.085  0.00  0.00    +0.004 A 
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   9  28
TORSDOF 7