REMARK  Name = BDB039567
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.947  -0.706   1.131  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        0.993   0.406   0.923  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.424  -0.114   0.581  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.998  -1.022   1.603  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.051  -1.877   2.207  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.337  -2.026   1.361  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.658  -0.365  -0.741  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.293   0.606   0.136  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.086   0.466   0.754  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.784   1.533   1.769  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.192  -0.604   0.511  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.642  -1.582  -0.391  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        4.878  -1.470  -1.026  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        8.998   1.240  -1.475  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.654   0.961  -1.052  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.216   1.514  -0.320  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.992  -0.196  -1.404  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.434  -1.036  -2.179  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.101  -1.826   1.057  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.295  -0.993   0.635  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.733  -0.994  -0.697  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -4.837  -0.224  -1.071  0.00  0.00    +0.050 A 
ATOM     23  N   LIG    1       -5.254  -0.241  -2.416  0.00  0.00    -0.321 N 
ATOM     24  H   LIG    1       -4.767  -0.801  -3.101  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -6.331   0.481  -2.897  0.00  0.00    +0.264 A 
ATOM     26  C   LIG    1       -7.016   1.276  -1.898  0.00  0.00    +0.084 A 
ATOM     27  C   LIG    1       -6.668   1.346  -0.562  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -7.540   2.217   0.159  0.00  0.00    +0.017 A 
ATOM     29  C   LIG    1       -8.508   2.769  -0.655  0.00  0.00    +0.046 A 
ATOM     30  S   LIG    1       -8.366   2.240  -2.277  0.00  0.00    -0.091 S 
ATOM     31  O   LIG    1       -6.626   0.407  -4.088  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1       -5.522   0.559  -0.120  0.00  0.00    +0.007 A 
ATOM     33  C   LIG    1       -5.087   0.558   1.207  0.00  0.00    +0.011 A 
ATOM     34  C   LIG    1       -3.982  -0.214   1.579  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4