REMARK  Name = BDB039568
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.839  -0.750   0.330  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.039   0.469   0.113  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.464   0.120   0.182  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.901  -0.413   1.497  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.214  -1.077   2.209  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.306  -1.708   1.315  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.953  -0.297  -0.066  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.407   0.040   1.127  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.061  -0.096   1.279  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.552   0.314   2.629  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.220  -0.576   0.258  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.833  -0.901  -0.961  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.207  -0.768  -1.134  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.287   0.676  -1.580  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.894   0.348  -1.409  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.225   0.799  -2.019  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.439  -0.132  -0.187  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.189  -0.394   0.747  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.062  -1.306   1.359  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.298  -0.599   0.840  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.892  -0.997  -0.369  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -5.030  -0.338  -0.832  0.00  0.00    +0.053 A 
ATOM     23  N   LIG    1       -5.630  -0.739  -2.056  0.00  0.00    -0.321 N 
ATOM     24  H   LIG    1       -5.230  -1.501  -2.587  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -6.763  -0.157  -2.615  0.00  0.00    +0.260 A 
ATOM     26  C   LIG    1       -7.337   0.934  -1.856  0.00  0.00    +0.085 A 
ATOM     27  C   LIG    1       -6.757   1.320  -0.673  0.00  0.00    +0.149 A 
ATOM     28  O   LIG    1       -7.419   2.349  -0.097  0.00  0.00    -0.462 OA
ATOM     29  C   LIG    1       -8.457   2.631  -0.939  0.00  0.00    +0.196 A 
ATOM     30  C   LIG    1       -8.448   1.788  -2.034  0.00  0.00    +0.055 A 
ATOM     31  O   LIG    1       -7.228  -0.553  -3.679  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1       -5.585   0.725  -0.087  0.00  0.00    +0.041 A 
ATOM     33  C   LIG    1       -5.005   1.125   1.112  0.00  0.00    +0.014 A 
ATOM     34  C   LIG    1       -3.865   0.462   1.572  0.00  0.00    +0.006 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4