REMARK  Name = BDB012447
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.032  -0.415  -0.242  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.793   0.668  -0.960  0.00  0.00    +0.161 C 
ATOM      3  C   LIG    1       -2.146   0.117  -0.852  0.00  0.00    +0.074 A 
ATOM      4  C   LIG    1       -2.221  -1.067  -0.191  0.00  0.00    +0.083 A 
ATOM      5  C   LIG    1       -3.573  -1.396  -0.201  0.00  0.00    +0.078 A 
ATOM      6  N   LIG    1       -4.298  -0.451  -0.834  0.00  0.00    -0.178 NA
ATOM      7  N   LIG    1       -3.390   0.479  -1.212  0.00  0.00    -0.278 N 
ATOM      8  H   LIG    1       -3.720   1.312  -1.693  0.00  0.00    +0.189 HD
ATOM      9  C   LIG    1       -0.905  -1.456   0.219  0.00  0.00    +0.255 C 
ATOM     10  O   LIG    1       -0.642  -2.486   0.816  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1        4.121  -2.423   1.659  0.00  0.00    +0.049 C 
ATOM     12  C   LIG    1        3.393  -1.432   0.807  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        4.229  -0.439   0.068  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.454  -0.472   0.157  0.00  0.00    -0.267 OA
ATOM     15  N   LIG    1        3.523   0.490  -0.691  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1        4.261   1.502  -1.432  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        2.140   0.483  -0.783  0.00  0.00    +0.112 A 
ATOM     18  C   LIG    1        1.365  -0.413  -0.140  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        2.055  -1.390   0.689  0.00  0.00    +0.033 A 
ENDBRANCH   1  18
BRANCH   2  20
ATOM     20  C   LIG    1       -0.690   2.048  -0.334  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.679   2.234   1.060  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.601   3.517   1.608  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.541   4.626   0.769  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -0.445   6.206   1.443  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.562   4.465  -0.614  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.640   3.182  -1.164  0.00  0.00    +0.007 A 
ENDBRANCH   2  20
BRANCH   5  27
ATOM     27  C   LIG    1       -4.266  -2.647   0.403  0.00  0.00    +0.040 C 
ATOM     28  C   LIG    1       -3.593  -3.992   0.382  0.00  0.00    +0.010 C 
ATOM     29  C   LIG    1       -3.776  -3.263   1.685  0.00  0.00    +0.010 C 
ENDBRANCH   5  27
TORSDOF 3