REMARK  Name = BDB039679
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.265   0.583   0.203  0.00  0.00    -0.323 N 
ATOM      2  C   LIG    1        1.854   0.582  -1.195  0.00  0.00    +0.091 C 
ATOM      3  C   LIG    1        0.449   1.152  -1.569  0.00  0.00    +0.077 C 
ATOM      4  C   LIG    1        1.141   1.813  -2.791  0.00  0.00    +0.022 C 
ATOM      5  N   LIG    1        0.004   2.216  -0.649  0.00  0.00    -0.292 NA
ATOM      6  C   LIG    1        0.077   1.699   0.717  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1        2.484   1.720  -2.032  0.00  0.00    +0.025 C 
ATOM      8  C   LIG    1        1.544   1.485   1.124  0.00  0.00    +0.121 C 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        6.091  -0.779   1.299  0.00  0.00    +0.125 A 
ATOM     10  N   LIG    1        5.594  -1.137   0.088  0.00  0.00    -0.249 NA
ATOM     11  C   LIG    1        4.353  -0.667  -0.208  0.00  0.00    +0.134 A 
ATOM     12  C   LIG    1        3.555   0.147   0.612  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        4.133   0.477   1.847  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        5.405   0.017   2.200  0.00  0.00    +0.035 A 
BRANCH   9  18
ATOM     15  C   LIG    1        9.368  -2.580   0.749  0.00  0.00    +0.128 C 
ATOM     16  N   LIG    1        8.016  -2.100   0.670  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1        7.486  -2.187  -0.193  0.00  0.00    +0.149 HD
ATOM     18  C   LIG    1        7.461  -1.288   1.637  0.00  0.00    +0.262 C 
ATOM     19  O   LIG    1        8.018  -0.983   2.685  0.00  0.00    -0.269 OA
ENDBRANCH   9  18
ENDBRANCH   1  12
BRANCH   5  20
ATOM     20  C   LIG    1       -1.311   2.768  -1.012  0.00  0.00    +0.121 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.501   1.842  -0.955  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1       -3.224   1.642   0.227  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1       -4.314   0.779   0.216  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -4.658   0.145  -0.972  0.00  0.00    +0.088 A 
ATOM     25  C   LIG    1       -5.799  -0.760  -0.983  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1       -6.529  -1.018   0.122  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1       -6.151  -0.293   1.399  0.00  0.00    +0.253 A 
ATOM     28  O   LIG    1       -6.792  -0.442   2.436  0.00  0.00    -0.268 OA
ATOM     29  N   LIG    1       -3.993   0.320  -2.133  0.00  0.00    -0.253 NA
ATOM     30  N   LIG    1       -5.067   0.546   1.368  0.00  0.00    -0.321 N 
ATOM     31  H   LIG    1       -4.845   1.008   2.239  0.00  0.00    +0.169 HD
ATOM     32  C   LIG    1       -2.935   1.164  -2.096  0.00  0.00    +0.116 A 
BRANCH  26  33
ATOM     33  C   LIG    1       -7.697  -1.927   0.119  0.00  0.00    +0.024 C 
ATOM     34  C   LIG    1       -7.644  -3.187   0.949  0.00  0.00    +0.009 C 
ATOM     35  C   LIG    1       -7.616  -3.279  -0.547  0.00  0.00    +0.009 C 
ENDBRANCH  26  33
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 5