REMARK  Name = BDB054843
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.155   1.070  -2.504  0.00  0.00    +0.278 A 
ATOM      2  O   LIG    1       -0.989   1.346  -1.802  0.00  0.00    -0.411 OA
ATOM      3  C   LIG    1       -1.517   0.097  -1.612  0.00  0.00    +0.249 A 
ATOM      4  N   LIG    1       -0.777  -0.851  -2.152  0.00  0.00    -0.106 NA
ATOM      5  N   LIG    1        0.300  -0.218  -2.737  0.00  0.00    -0.101 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -2.768   0.002  -0.872  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -3.353  -1.256  -0.656  0.00  0.00    +0.062 A 
ATOM      8  C   LIG    1       -4.546  -1.371   0.057  0.00  0.00    +0.163 A 
ATOM      9  O   LIG    1       -5.034  -2.640   0.238  0.00  0.00    -0.485 OA
ATOM     10  C   LIG    1       -6.046  -2.671   1.251  0.00  0.00    +0.270 C 
ATOM     11  C   LIG    1       -7.032  -1.530   1.059  0.00  0.00    +0.270 C 
ATOM     12  O   LIG    1       -6.380  -0.265   1.218  0.00  0.00    -0.485 OA
ATOM     13  C   LIG    1       -5.189  -0.229   0.539  0.00  0.00    +0.162 A 
ATOM     14  C   LIG    1       -4.616   1.024   0.347  0.00  0.00    +0.050 A 
ATOM     15  C   LIG    1       -3.412   1.140  -0.356  0.00  0.00    +0.017 A 
ENDBRANCH   3   6
BRANCH   1  16
ATOM     16  S   LIG    1        1.246   2.311  -3.033  0.00  0.00    -0.061 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.792   1.372  -3.174  0.00  0.00    +0.114 C 
BRANCH  17  21
ATOM     18  C   LIG    1        4.620   0.625   0.679  0.00  0.00    +0.059 A 
ATOM     19  C   LIG    1        4.744   1.878   0.067  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        4.157   2.118  -1.179  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1        3.438   1.108  -1.834  0.00  0.00    -0.037 A 
ATOM     22  C   LIG    1        3.315  -0.145  -1.216  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1        3.900  -0.386   0.031  0.00  0.00    +0.015 A 
BRANCH  18  24
ATOM     24  C   LIG    1        5.263   0.424   2.007  0.00  0.00    +0.339 C 
ATOM     25  O   LIG    1        5.893   1.294   2.589  0.00  0.00    -0.245 OA
BRANCH  24  27
ATOM     26  C   LIG    1        5.637  -1.104   3.732  0.00  0.00    +0.280 C 
ATOM     27  O   LIG    1        5.049  -0.837   2.459  0.00  0.00    -0.464 OA
ENDBRANCH  24  27
ENDBRANCH  18  24
ENDBRANCH  17  21
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6