REMARK  Name = BDB039678
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.365  -0.930   0.635  0.00  0.00    -0.323 N 
ATOM      2  C   LIG    1        1.974  -2.338   0.686  0.00  0.00    +0.091 C 
ATOM      3  C   LIG    1        0.571  -2.729   1.225  0.00  0.00    +0.077 C 
ATOM      4  C   LIG    1        1.175  -2.847   2.638  0.00  0.00    +0.022 C 
ATOM      5  N   LIG    1       -0.474  -1.694   1.129  0.00  0.00    -0.292 NA
ATOM      6  C   LIG    1        0.059  -0.349   1.398  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1        2.544  -3.047   1.953  0.00  0.00    +0.025 C 
ATOM      8  C   LIG    1        1.277   0.061   0.561  0.00  0.00    +0.121 C 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        6.105   0.273  -0.888  0.00  0.00    +0.125 A 
ATOM     10  N   LIG    1        5.150   1.225  -0.726  0.00  0.00    -0.249 NA
ATOM     11  C   LIG    1        3.957   0.800  -0.231  0.00  0.00    +0.134 A 
ATOM     12  C   LIG    1        3.627  -0.520   0.116  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        4.666  -1.447  -0.072  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        5.911  -1.060  -0.576  0.00  0.00    +0.035 A 
BRANCH   9  18
ATOM     15  C   LIG    1        8.692   2.735  -2.125  0.00  0.00    +0.128 C 
ATOM     16  N   LIG    1        7.477   2.080  -1.723  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1        6.662   2.625  -1.452  0.00  0.00    +0.149 HD
ATOM     18  C   LIG    1        7.425   0.734  -1.429  0.00  0.00    +0.262 C 
ATOM     19  O   LIG    1        8.363  -0.041  -1.579  0.00  0.00    -0.269 OA
ENDBRANCH   9  18
ENDBRANCH   1  12
BRANCH   5  20
ATOM     20  C   LIG    1       -1.113  -1.804  -0.197  0.00  0.00    +0.121 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.358  -0.963  -0.340  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1       -3.405  -1.041   0.589  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1       -4.533  -0.254   0.403  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -4.585   0.587  -0.715  0.00  0.00    +0.091 A 
ATOM     25  C   LIG    1       -5.775   1.401  -0.886  0.00  0.00    -0.012 A 
ATOM     26  C   LIG    1       -6.046   2.355  -1.992  0.00  0.00    +0.038 C 
ATOM     27  C   LIG    1       -7.267   3.120  -1.459  0.00  0.00    +0.009 C 
ATOM     28  C   LIG    1       -7.903   2.245  -0.369  0.00  0.00    +0.041 C 
ATOM     29  C   LIG    1       -6.782   1.343  -0.007  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1       -6.744   0.463   1.176  0.00  0.00    +0.253 A 
ATOM     31  O   LIG    1       -7.668   0.414   1.978  0.00  0.00    -0.268 OA
ATOM     32  N   LIG    1       -3.602   0.680  -1.635  0.00  0.00    -0.253 NA
ATOM     33  N   LIG    1       -5.604  -0.295   1.315  0.00  0.00    -0.321 N 
ATOM     34  H   LIG    1       -5.566  -0.902   2.123  0.00  0.00    +0.169 HD
ATOM     35  C   LIG    1       -2.516  -0.101  -1.427  0.00  0.00    +0.116 A 
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 4