REMARK  Name = BDB039589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.011  -0.908  -0.974  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.468  -2.248  -0.699  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.142  -2.449  -1.476  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.884  -1.402  -1.240  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.266  -0.081  -1.507  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.060   0.198  -0.758  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.944  -0.026   0.071  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.124  -0.450   1.062  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        3.832  -0.744   0.751  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.020  -1.206   1.925  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.315  -0.635  -0.552  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        4.202  -0.181  -1.541  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.527   0.123  -1.241  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.253   1.819   0.223  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.948   1.359  -0.182  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.346   2.017  -0.659  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.359   0.282   0.466  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.939  -0.375   1.324  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.455  -1.518   0.110  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.710  -0.698   0.292  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.919  -1.120  -0.271  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.975  -2.277  -0.951  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.082  -0.364  -0.124  0.00  0.00    +0.088 A 
ATOM     24  N   LIG    1       -6.288  -0.808  -0.703  0.00  0.00    -0.304 N 
ATOM     25  H   LIG    1       -6.277  -1.678  -1.224  0.00  0.00    +0.170 HD
ATOM     26  C   LIG    1       -7.497  -0.155  -0.629  0.00  0.00    +0.332 A 
ATOM     27  N   LIG    1       -7.443   1.049   0.104  0.00  0.00    -0.269 N 
ATOM     28  C   LIG    1       -6.307   1.570   0.712  0.00  0.00    +0.060 A 
ATOM     29  C   LIG    1       -6.658   2.756   1.329  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1       -8.037   2.971   1.098  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -8.494   1.914   0.346  0.00  0.00    +0.096 A 
ATOM     32  O   LIG    1       -8.546  -0.534  -1.130  0.00  0.00    -0.246 OA
ATOM     33  C   LIG    1       -5.056   0.835   0.599  0.00  0.00    +0.025 A 
ATOM     34  C   LIG    1       -3.857   1.266   1.172  0.00  0.00    +0.012 A 
ATOM     35  C   LIG    1       -2.692   0.504   1.019  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4