REMARK  Name = BDB022020
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.900  -2.198  -0.256  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.038  -1.331  -0.926  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.172   0.127  -0.940  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        1.181   0.824  -0.846  0.00  0.00    +0.032 C 
ATOM      5  C   LIG    1        2.155   0.389  -1.957  0.00  0.00    +0.078 C 
ATOM      6  C   LIG    1        1.795  -0.987  -2.540  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1        1.191  -1.898  -1.479  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -0.630  -3.373  -0.017  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  13
ATOM      9  C   LIG    1       -4.341  -0.659  -0.251  0.00  0.00    +0.166 A 
ATOM     10  C   LIG    1       -4.690  -0.806   1.100  0.00  0.00    +0.204 A 
ATOM     11  C   LIG    1       -3.825  -1.460   1.997  0.00  0.00    +0.166 A 
ATOM     12  C   LIG    1       -2.584  -1.907   1.536  0.00  0.00    +0.062 A 
ATOM     13  C   LIG    1       -2.217  -1.699   0.199  0.00  0.00    +0.044 A 
ATOM     14  C   LIG    1       -3.095  -1.090  -0.700  0.00  0.00    +0.062 A 
BRANCH   9  16
ATOM     15  C   LIG    1       -6.366  -0.749  -1.374  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1       -5.140  -0.042  -1.178  0.00  0.00    -0.491 OA
ENDBRANCH   9  16
BRANCH  10  17
ATOM     17  O   LIG    1       -5.908  -0.352   1.546  0.00  0.00    -0.488 OA
ATOM     18  C   LIG    1       -5.784   0.997   1.996  0.00  0.00    +0.277 C 
ENDBRANCH  10  17
BRANCH  11  19
ATOM     19  O   LIG    1       -4.271  -1.585   3.288  0.00  0.00    -0.491 OA
ATOM     20  C   LIG    1       -3.505  -2.401   4.165  0.00  0.00    +0.277 C 
ENDBRANCH  11  19
ENDBRANCH   1  13
BRANCH   5  21
ATOM     21  C   LIG    1        3.588   0.404  -1.410  0.00  0.00    +0.220 C 
ATOM     22  N   LIG    1        4.034   1.690  -1.144  0.00  0.00    -0.285 N 
ATOM     23  H   LIG    1        3.413   2.449  -1.395  0.00  0.00    +0.155 HD
ATOM     24  O   LIG    1        4.218  -0.631  -1.226  0.00  0.00    -0.275 OA
BRANCH  22  25
ATOM     25  C   LIG    1        5.271   2.071  -0.581  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1        5.507   3.444  -0.422  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        6.703   3.905   0.140  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        7.671   2.990   0.546  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1        9.288   3.606   1.306  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        7.452   1.624   0.394  0.00  0.00    +0.017 A 
ATOM     31  C   LIG    1        6.253   1.167  -0.167  0.00  0.00    +0.024 A 
ENDBRANCH  22  25
ENDBRANCH   5  21
TORSDOF 6