REMARK  Name = BDB012398
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.278  -0.168  -1.423  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        1.137  -0.971  -1.334  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1        0.525  -0.893  -2.569  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        1.341  -0.058  -3.341  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1        2.405   0.380  -2.672  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        5.264   1.215   0.287  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        4.324   0.942  -0.710  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1        3.248   0.114  -0.401  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1        3.091  -0.429   0.837  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.015  -0.147   1.778  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1        5.111   0.662   1.556  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1        6.617   2.617  -1.126  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        6.407   2.096  -0.047  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        7.238   2.284   0.993  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        7.932   2.875   0.631  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1        0.828  -1.617  -0.202  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -0.378  -2.381  -0.178  0.00  0.00    +0.266 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.606  -1.528   0.044  0.00  0.00    -0.008 A 
ATOM     19  C   LIG    1       -2.809  -1.840  -0.596  0.00  0.00    +0.045 A 
ATOM     20  C   LIG    1       -3.946  -1.064  -0.370  0.00  0.00    +0.127 A 
ATOM     21  F   LIG    1       -5.074  -1.390  -1.022  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1       -3.946   0.032   0.505  0.00  0.00    -0.009 A 
ATOM     23  C   LIG    1       -2.731   0.330   1.143  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -1.582  -0.440   0.926  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -5.179   0.875   0.726  0.00  0.00    +0.022 C 
ATOM     26  C   LIG    1       -6.442   0.240   1.262  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -5.658   1.177   2.128  0.00  0.00    +0.009 C 
ENDBRANCH  22  25
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 7