REMARK  Name = BDB003952
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.121   0.682  -1.060  0.00  0.00    -0.299 N 
ATOM      2  C   LIG    1       -1.856   0.364   0.157  0.00  0.00    +0.124 C 
ATOM      3  C   LIG    1       -3.321   0.140  -0.301  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1       -3.634  -1.356  -0.187  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1       -3.398  -2.161  -1.086  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -4.075  -1.813   1.023  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1       -3.880  -2.812   1.010  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1       -5.428  -1.796   1.222  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -6.036  -2.857   1.354  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -6.125  -0.463   1.382  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1       -5.745   0.614   0.377  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1       -4.281   1.020   0.519  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1       -3.313   0.559  -1.791  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -1.875   0.321  -2.244  0.00  0.00    +0.109 C 
ENDROOT
BRANCH   1  20
ATOM     15  C   LIG    1        5.115   0.285   0.212  0.00  0.00    +0.060 C 
ATOM     16  C   LIG    1        4.431  -0.104  -1.108  0.00  0.00    +0.049 C 
ATOM     17  C   LIG    1        2.952   0.131  -1.079  0.00  0.00    -0.007 A 
ATOM     18  C   LIG    1        2.231   0.260   0.091  0.00  0.00    +0.050 A 
ATOM     19  N   LIG    1        0.894   0.443   0.105  0.00  0.00    -0.219 NA
ATOM     20  C   LIG    1        0.241   0.474  -1.070  0.00  0.00    +0.218 A 
ATOM     21  N   LIG    1        0.867   0.343  -2.250  0.00  0.00    -0.222 NA
ATOM     22  C   LIG    1        2.917   0.269   1.431  0.00  0.00    +0.056 C 
ATOM     23  C   LIG    1        2.200   0.167  -2.231  0.00  0.00    +0.119 A 
ATOM     24  C   LIG    1        4.335  -0.303   1.391  0.00  0.00    +0.017 C 
BRANCH  15  26
ATOM     25  C   LIG    1        7.450   0.366   1.328  0.00  0.00    +0.086 C 
ATOM     26  C   LIG    1        6.569  -0.177   0.231  0.00  0.00    +0.134 C 
ATOM     27  O   LIG    1        7.017  -0.967  -0.600  0.00  0.00    -0.297 OA
ENDBRANCH  15  26
ENDBRANCH   1  20
TORSDOF 2