REMARK  Name = BDB039581
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.148  -1.751  -0.479  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.286  -0.881  -1.297  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.074  -0.618  -0.610  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.838  -1.842  -0.265  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.065  -2.972   0.055  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.477  -2.573   0.539  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.081  -0.673   0.367  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.098   0.138   0.828  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        3.804  -0.201   0.564  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        2.790   0.742   1.142  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.441  -1.341  -0.173  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        4.490  -2.156  -0.617  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.816  -1.828  -0.352  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        7.026   1.915   1.766  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.872   0.845   1.297  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.872   0.939   1.419  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.514  -0.320   0.655  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.415  -1.088   0.310  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.794  -1.593   0.825  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.870  -0.591   0.461  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.709  -0.824  -0.643  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -4.703   0.097  -0.976  0.00  0.00    +0.050 A 
ATOM     23  N   LIG    1       -5.529  -0.161  -2.099  0.00  0.00    -0.322 N 
ATOM     24  H   LIG    1       -5.390  -1.000  -2.643  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -6.550   0.667  -2.540  0.00  0.00    +0.258 A 
ATOM     26  C   LIG    1       -6.731   1.869  -1.746  0.00  0.00    +0.064 A 
ATOM     27  C   LIG    1       -5.925   2.160  -0.618  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1       -6.345   3.357  -0.090  0.00  0.00    +0.092 A 
ATOM     29  N   LIG    1       -7.389   3.802  -0.872  0.00  0.00    -0.366 N 
ATOM     30  H   LIG    1       -7.901   4.662  -0.724  0.00  0.00    +0.165 HD
ATOM     31  C   LIG    1       -7.631   2.902  -1.882  0.00  0.00    +0.096 A 
ATOM     32  O   LIG    1       -7.230   0.387  -3.522  0.00  0.00    -0.267 OA
ATOM     33  C   LIG    1       -4.871   1.265  -0.198  0.00  0.00    +0.008 A 
ATOM     34  C   LIG    1       -4.046   1.499   0.900  0.00  0.00    +0.011 A 
ATOM     35  C   LIG    1       -3.051   0.573   1.227  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4