REMARK  Name = BDB042683
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.050   0.332   0.494  0.00  0.00    +0.176 C 
ATOM      2  C   LIG    1       -2.328  -0.937   0.978  0.00  0.00    +0.063 C 
ATOM      3  C   LIG    1       -0.812  -0.781   1.048  0.00  0.00    +0.111 C 
ATOM      4  N   LIG    1       -0.300  -0.054  -0.109  0.00  0.00    -0.301 N 
ATOM      5  C   LIG    1        0.799  -0.560  -0.799  0.00  0.00    +0.216 C 
ATOM      6  O   LIG    1        1.304  -1.647  -0.516  0.00  0.00    -0.276 OA
ATOM      7  C   LIG    1       -0.881   1.263  -0.364  0.00  0.00    +0.111 C 
ATOM      8  C   LIG    1       -2.112   1.542   0.488  0.00  0.00    +0.063 C 
ENDROOT
BRANCH   1   9
ATOM      9  O   LIG    1       -4.138   0.656   1.368  0.00  0.00    -0.489 OA
BRANCH   9  13
ATOM     10  C   LIG    1       -7.922  -1.073   1.089  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1       -6.911  -1.547   0.247  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1       -5.625  -0.997   0.303  0.00  0.00    +0.047 A 
ATOM     13  C   LIG    1       -5.341   0.032   1.200  0.00  0.00    +0.121 A 
ATOM     14  C   LIG    1       -6.354   0.500   2.044  0.00  0.00    +0.047 A 
ATOM     15  C   LIG    1       -7.639  -0.046   1.991  0.00  0.00    +0.022 A 
BRANCH  10  17
ATOM     16  N   LIG    1      -10.302  -2.099   0.975  0.00  0.00    -0.191 NA
ATOM     17  C   LIG    1       -9.237  -1.639   1.028  0.00  0.00    +0.099 C 
ENDBRANCH  10  17
ENDBRANCH   9  13
ENDBRANCH   1   9
BRANCH   5  18
ATOM     18  C   LIG    1        1.310   0.275  -1.967  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.635  -0.242  -2.536  0.00  0.00    +0.062 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.818   0.119  -1.670  0.00  0.00    +0.020 A 
ATOM     21  N   LIG    1        4.280   1.413  -1.746  0.00  0.00    -0.326 N 
ATOM     22  H   LIG    1        3.837   2.079  -2.368  0.00  0.00    +0.169 HD
ATOM     23  C   LIG    1        5.348   1.920  -1.034  0.00  0.00    +0.259 A 
ATOM     24  O   LIG    1        5.682   3.091  -1.166  0.00  0.00    -0.267 OA
ATOM     25  C   LIG    1        6.039   0.975  -0.126  0.00  0.00    +0.082 A 
ATOM     26  C   LIG    1        5.574  -0.348  -0.054  0.00  0.00    -0.008 A 
ATOM     27  C   LIG    1        6.210  -1.259   0.800  0.00  0.00    +0.009 A 
ATOM     28  C   LIG    1        7.301  -0.854   1.573  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1        7.759   0.461   1.496  0.00  0.00    +0.039 A 
ATOM     30  C   LIG    1        7.128   1.370   0.649  0.00  0.00    +0.136 A 
ATOM     31  F   LIG    1        7.601   2.623   0.609  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1        4.429  -0.765  -0.866  0.00  0.00    +0.030 A 
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   5  18
TORSDOF 6