REMARK  Name = BDB039685
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.342   0.561   0.316  0.00  0.00    -0.323 N 
ATOM      2  C   LIG    1        1.245   0.466  -0.637  0.00  0.00    +0.091 C 
ATOM      3  C   LIG    1       -0.143   1.085  -0.268  0.00  0.00    +0.077 C 
ATOM      4  C   LIG    1       -0.769  -0.198  -0.889  0.00  0.00    +0.022 C 
ATOM      5  N   LIG    1       -0.429   1.100   1.190  0.00  0.00    -0.292 NA
ATOM      6  C   LIG    1        0.745   1.690   1.858  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1        0.571  -0.924  -0.662  0.00  0.00    +0.025 C 
ATOM      8  C   LIG    1        1.976   0.785   1.725  0.00  0.00    +0.121 C 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        6.066  -1.196  -0.567  0.00  0.00    +0.125 A 
ATOM     10  N   LIG    1        5.226  -0.893  -1.579  0.00  0.00    -0.249 NA
ATOM     11  C   LIG    1        4.038  -0.331  -1.237  0.00  0.00    +0.134 A 
ATOM     12  C   LIG    1        3.607  -0.035   0.066  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        4.523  -0.372   1.072  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        5.758  -0.956   0.764  0.00  0.00    +0.035 A 
BRANCH   9  18
ATOM     15  C   LIG    1        9.803  -1.805  -0.607  0.00  0.00    +0.128 C 
ATOM     16  N   LIG    1        8.480  -1.378  -0.226  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1        8.396  -0.511   0.287  0.00  0.00    +0.149 HD
ATOM     18  C   LIG    1        7.377  -1.818  -0.947  0.00  0.00    +0.262 C 
ATOM     19  O   LIG    1        7.455  -2.647  -1.846  0.00  0.00    -0.269 OA
ENDBRANCH   9  18
ENDBRANCH   1  12
BRANCH   5  20
ATOM     20  C   LIG    1       -1.604   1.955   1.463  0.00  0.00    +0.121 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.917   1.333   1.066  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1       -3.672   1.829  -0.003  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1       -4.876   1.213  -0.319  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -5.296   0.124   0.440  0.00  0.00    +0.091 A 
ATOM     25  C   LIG    1       -6.560  -0.528   0.113  0.00  0.00    +0.081 A 
ATOM     26  C   LIG    1       -7.330  -0.098  -0.906  0.00  0.00    +0.186 A 
ATOM     27  C   LIG    1       -6.863   1.090  -1.723  0.00  0.00    +0.291 A 
ATOM     28  O   LIG    1       -7.515   1.536  -2.663  0.00  0.00    -0.264 OA
ATOM     29  N   LIG    1       -4.596  -0.379   1.478  0.00  0.00    -0.253 NA
ATOM     30  N   LIG    1       -5.666   1.667  -1.377  0.00  0.00    -0.318 N 
ATOM     31  H   LIG    1       -5.381   2.455  -1.942  0.00  0.00    +0.169 HD
ATOM     32  C   LIG    1       -3.422   0.233   1.762  0.00  0.00    +0.116 A 
BRANCH  26  33
ATOM     33  O   LIG    1       -8.538  -0.646  -1.294  0.00  0.00    -0.490 OA
ATOM     34  C   LIG    1       -9.024  -1.769  -0.571  0.00  0.00    +0.277 C 
ENDBRANCH  26  33
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 5