REMARK  Name = BDB030842
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.520  -0.600  -1.250  0.00  0.00    +0.091 A 
ATOM      2  C   LIG    1       -1.285  -0.230  -2.335  0.00  0.00    +0.099 A 
ATOM      3  C   LIG    1       -2.565   0.176  -2.026  0.00  0.00    +0.130 A 
ATOM      4  N   LIG    1       -3.058   0.233  -0.774  0.00  0.00    -0.203 NA
ATOM      5  C   LIG    1       -2.225  -0.133   0.206  0.00  0.00    +0.319 A 
ATOM      6  N   LIG    1       -0.968  -0.544   0.023  0.00  0.00    -0.194 NA
ENDROOT
BRANCH   1  12
ATOM      7  C   LIG    1        4.682   0.008   0.079  0.00  0.00    +0.052 A 
ATOM      8  C   LIG    1        4.423  -1.098  -0.758  0.00  0.00    +0.063 A 
ATOM      9 BR   LIG    1        5.814  -2.254  -1.348  0.00  0.00    -0.046 Br
ATOM     10  C   LIG    1        3.102  -1.347  -1.162  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        2.035  -0.540  -0.767  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        0.851  -1.069  -1.368  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1        1.220  -2.198  -2.072  0.00  0.00    +0.093 A 
ATOM     14  C   LIG    1        2.305   0.557   0.074  0.00  0.00    +0.012 A 
ATOM     15  N   LIG    1        2.577  -2.345  -1.954  0.00  0.00    -0.359 N 
ATOM     16  H   LIG    1        3.125  -3.087  -2.370  0.00  0.00    +0.165 HD
ATOM     17  C   LIG    1        3.621   0.819   0.486  0.00  0.00    +0.025 A 
BRANCH   7  19
ATOM     18  C   LIG    1        6.515   1.244   1.262  0.00  0.00    +0.404 C 
ATOM     19  N   LIG    1        6.014   0.248   0.476  0.00  0.00    -0.250 N 
ATOM     20  H   LIG    1        6.716  -0.399   0.139  0.00  0.00    +0.158 HD
ATOM     21  O   LIG    1        5.912   2.160   1.796  0.00  0.00    -0.226 OA
BRANCH  18  23
ATOM     22  C   LIG    1        8.524   2.035   2.168  0.00  0.00    +0.282 C 
ATOM     23  O   LIG    1        7.860   1.057   1.366  0.00  0.00    -0.453 OA
ENDBRANCH  18  23
ENDBRANCH   7  19
ENDBRANCH   1  12
BRANCH   2  24
ATOM     24  C   LIG    1       -0.811  -0.248  -3.742  0.00  0.00    +0.421 C 
ATOM     25  F   LIG    1        0.404   0.333  -3.926  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -1.654   0.418  -4.587  0.00  0.00    -0.166 F 
ATOM     27  F   LIG    1       -0.721  -1.506  -4.256  0.00  0.00    -0.166 F 
ENDBRANCH   2  24
BRANCH   5  28
ATOM     28  O   LIG    1       -2.620  -0.073   1.519  0.00  0.00    -0.458 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -4.002   0.172   1.800  0.00  0.00    +0.190 C 
ATOM     30  C   LIG    1       -4.966  -0.913   1.278  0.00  0.00    +0.125 C 
ATOM     31  N   LIG    1       -6.344  -0.685   1.725  0.00  0.00    -0.312 NA
ATOM     32  H   LIG    1       -6.968  -1.349   1.267  0.00  0.00    +0.122 HD
ATOM     33  C   LIG    1       -6.818   0.684   1.512  0.00  0.00    +0.081 C 
ATOM     34  C   LIG    1       -5.832   1.620   0.811  0.00  0.00    +0.019 C 
ATOM     35  C   LIG    1       -4.458   1.604   1.479  0.00  0.00    +0.047 C 
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 6