REMARK  Name = BDB000085
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.176  -0.049  -0.220  0.00  0.00    -0.072 NA
ATOM      2  C   LIG    1       -1.072  -0.716  -0.290  0.00  0.00    +0.134 C 
ATOM      3  C   LIG    1       -0.831  -2.095  -0.788  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1        0.494  -2.405  -0.465  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1        1.032  -3.643  -0.766  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1        0.232  -4.567  -1.442  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -1.090  -4.247  -1.791  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1        1.122  -1.374   0.247  0.00  0.00    -0.312 N 
ATOM      9  H   LIG    1        2.096  -1.214   0.020  0.00  0.00    +0.152 HD
ATOM     10  C   LIG    1       -1.635  -3.001  -1.462  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        0.291  -0.250   0.235  0.00  0.00    +0.074 C 
ATOM     12  C   LIG    1        0.631   1.009   0.567  0.00  0.00    +0.069 C 
ATOM     13  C   LIG    1        1.897   1.431   1.210  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        1.842   2.825   1.307  0.00  0.00    +0.043 A 
ATOM     15  C   LIG    1        2.851   3.587   1.865  0.00  0.00    +0.039 A 
ATOM     16  C   LIG    1        3.956   2.903   2.365  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        4.025   1.501   2.313  0.00  0.00    +0.016 A 
ATOM     18 BR   LIG    1        5.378   3.874   3.148  0.00  0.00    -0.050 Br
ATOM     19  N   LIG    1        0.646   3.303   0.793  0.00  0.00    -0.281 N 
ATOM     20  H   LIG    1        0.366   4.270   0.736  0.00  0.00    +0.155 HD
ATOM     21  C   LIG    1        2.985   0.755   1.740  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1       -0.156   2.277   0.316  0.00  0.00    +0.251 C 
ATOM     23  O   LIG    1       -1.220   2.447  -0.240  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  24
ATOM     24  O   LIG    1       -3.276  -0.753  -0.717  0.00  0.00    -0.317 OA
BRANCH  24  26
ATOM     25  C   LIG    1       -4.365   1.380  -0.188  0.00  0.00    +0.138 C 
ATOM     26  C   LIG    1       -4.439  -0.035  -0.685  0.00  0.00    +0.333 C 
ATOM     27  O   LIG    1       -5.499  -0.534  -1.062  0.00  0.00    -0.249 OA
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 2