REMARK  Name = BDB051987
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.310  -3.618   0.386  0.00  0.00    +0.291 C 
ENDROOT
BRANCH   1   4
ATOM      2  C   LIG    1        2.455  -1.380   1.287  0.00  0.00    +0.079 A 
ATOM      3  N   LIG    1        1.580  -1.993   0.400  0.00  0.00    -0.241 NA
ATOM      4  C   LIG    1        0.770  -2.810   1.043  0.00  0.00    +0.116 A 
ATOM      5  S   LIG    1        1.049  -2.935   2.736  0.00  0.00    -0.077 S 
ATOM      6  C   LIG    1        2.314  -1.785   2.600  0.00  0.00    +0.075 A 
BRANCH   2  10
ATOM      7  C   LIG    1        5.339   1.444  -0.160  0.00  0.00    +0.120 A 
ATOM      8  C   LIG    1        4.732   0.529  -1.021  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1        3.792  -0.387  -0.540  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.443  -0.411   0.817  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        4.051   0.516   1.675  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        4.994   1.435   1.191  0.00  0.00    +0.046 A 
BRANCH   7  14
ATOM     13  C   LIG    1        6.885   3.234   0.080  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        6.238   2.283  -0.757  0.00  0.00    -0.495 OA
ENDBRANCH   7  14
ENDBRANCH   2  10
ENDBRANCH   1   4
BRANCH   1  15
ATOM     15  O   LIG    1       -1.590  -3.226   0.895  0.00  0.00    -0.485 OA
BRANCH  15  16
ATOM     16  C   LIG    1       -2.242  -2.186   0.294  0.00  0.00    +0.122 A 
ATOM     17  C   LIG    1       -3.575  -2.035   0.681  0.00  0.00    +0.052 A 
ATOM     18  C   LIG    1       -4.374  -1.006   0.157  0.00  0.00    -0.005 A 
ATOM     19  C   LIG    1       -5.807  -0.877   0.593  0.00  0.00    +0.047 C 
ATOM     20  C   LIG    1       -3.819  -0.106  -0.767  0.00  0.00    +0.124 A 
ATOM     21  C   LIG    1       -2.482  -0.252  -1.146  0.00  0.00    +0.049 A 
ATOM     22  C   LIG    1       -1.697  -1.285  -0.617  0.00  0.00    +0.049 A 
BRANCH  20  23
ATOM     23  O   LIG    1       -4.664   0.869  -1.226  0.00  0.00    -0.481 OA
BRANCH  23  24
ATOM     24  C   LIG    1       -4.136   1.819  -2.142  0.00  0.00    +0.349 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.206   2.822  -2.527  0.00  0.00    +0.343 C 
ATOM     26  O   LIG    1       -6.366   2.874  -2.152  0.00  0.00    -0.247 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -4.742   3.745  -3.401  0.00  0.00    -0.478 OA
ATOM     28  H   LIG    1       -5.522   4.320  -3.562  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 9