REMARK  Name = BDB012981
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.498   0.073  -1.203  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.464  -0.667  -0.648  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.875  -0.574  -1.223  0.00  0.00    +0.135 C 
ATOM      4  C   LIG    1        1.716  -1.516  -0.367  0.00  0.00    +0.126 C 
ATOM      5  C   LIG    1        1.080  -1.349   1.016  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1       -0.406  -1.231   0.696  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.302   0.785  -2.185  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.855   0.324   0.199  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -4.597  -0.970   0.430  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.379  -1.156  -0.100  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -3.002  -2.096  -0.107  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.798  -0.021  -0.589  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.768   0.953  -0.452  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.360   0.901   2.123  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -6.160   0.946   0.607  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -7.346   0.302  -0.113  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        3.133  -1.254  -0.424  0.00  0.00    -0.265 N 
ATOM     18  N   LIG    1        3.626  -0.085   0.024  0.00  0.00    -0.175 NA
ATOM     19  C   LIG    1        4.951  -0.176  -0.180  0.00  0.00    +0.079 A 
ATOM     20  C   LIG    1        5.276  -1.423  -0.757  0.00  0.00    +0.059 A 
ATOM     21 BR   LIG    1        6.976  -2.039  -1.232  0.00  0.00    -0.047 Br
ATOM     22  C   LIG    1        4.093  -2.097  -0.903  0.00  0.00    +0.124 A 
BRANCH  19  23
ATOM     23  C   LIG    1        5.856   0.964   0.199  0.00  0.00    +0.034 C 
ATOM     24  C   LIG    1        5.815   1.242   1.703  0.00  0.00    +0.014 C 
ATOM     25  C   LIG    1        5.526   2.233  -0.591  0.00  0.00    +0.014 C 
ENDBRANCH  19  23
ENDBRANCH   4  17
TORSDOF 4