REMARK  Name = BDB012387
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.060  -1.069  -0.045  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1        1.375  -0.991  -0.515  0.00  0.00    -0.182 N 
ATOM      3  N   LIG    1        1.552  -1.773  -1.627  0.00  0.00    -0.170 NA
ATOM      4  C   LIG    1        0.355  -2.304  -1.859  0.00  0.00    +0.138 A 
ATOM      5  C   LIG    1       -0.603  -1.907  -0.919  0.00  0.00    +0.088 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        2.464  -0.224   0.021  0.00  0.00    +0.158 A 
ATOM      7  N   LIG    1        2.257   0.554   1.117  0.00  0.00    -0.236 NA
ATOM      8  C   LIG    1        3.297   1.265   1.600  0.00  0.00    +0.114 A 
ATOM      9  C   LIG    1        4.558   1.248   1.041  0.00  0.00    +0.035 A 
ATOM     10  C   LIG    1        4.763   0.450  -0.083  0.00  0.00    +0.064 A 
ATOM     11  C   LIG    1        3.706  -0.299  -0.606  0.00  0.00    +0.063 A 
BRANCH  10  12
ATOM     12  C   LIG    1        6.115   0.430  -0.684  0.00  0.00    +0.337 C 
ATOM     13  O   LIG    1        7.078   1.057  -0.281  0.00  0.00    -0.245 OA
BRANCH  12  14
ATOM     14  O   LIG    1        6.198  -0.371  -1.758  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        7.130  -0.290  -2.051  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   2   6
BRANCH   1  16
ATOM     16  O   LIG    1       -0.333  -0.392   1.043  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -1.692  -0.539   1.463  0.00  0.00    +0.266 C 
BRANCH  17  20
ATOM     18  C   LIG    1       -4.546  -1.372   1.009  0.00  0.00    +0.044 C 
ATOM     19  C   LIG    1       -4.008  -0.073   0.472  0.00  0.00    -0.043 A 
ATOM     20  C   LIG    1       -2.665   0.316   0.669  0.00  0.00    -0.007 A 
ATOM     21  C   LIG    1       -2.237   1.560   0.167  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1       -3.102   2.385  -0.552  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -4.414   1.981  -0.767  0.00  0.00    +0.014 A 
ATOM     24  I   LIG    1       -5.708   3.202  -1.843  0.00  0.00    -0.044 I 
ATOM     25  C   LIG    1       -4.869   0.764  -0.260  0.00  0.00    +0.018 A 
ENDBRANCH  17  20
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6