REMARK  Name = BDB057067
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.527   0.927  -0.919  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -1.007  -0.298  -0.441  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.278  -0.618  -0.863  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -2.531  -0.252  -1.767  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -0.321  -1.026   0.274  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1        3.508   0.713   0.460  0.00  0.00    -0.181 NA
ATOM      7  C   LIG    1        2.320   0.524   1.314  0.00  0.00    +0.111 C 
ATOM      8  C   LIG    1        1.204   1.450   0.849  0.00  0.00    +0.039 C 
ATOM      9  C   LIG    1        0.886   1.286  -0.649  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1        1.865   0.347  -1.369  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1        3.305   0.678  -1.001  0.00  0.00    +0.111 C 
BRANCH   6  12
ATOM     12  S   LIG    1        5.025   0.353   1.087  0.00  0.00    +0.032 S 
ATOM     13  O   LIG    1        6.011   0.606   0.059  0.00  0.00    -0.158 OA
ATOM     14  O   LIG    1        5.124   1.019   2.371  0.00  0.00    -0.158 OA
BRANCH  12  15
ATOM     15  C   LIG    1        4.960  -1.406   1.428  0.00  0.00    +0.185 C 
BRANCH  15  17
ATOM     16  C   LIG    1        5.747  -2.462  -0.756  0.00  0.00    +0.005 C 
ATOM     17  C   LIG    1        4.626  -2.322   0.261  0.00  0.00    +0.021 C 
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  18
ATOM     18  C   LIG    1       -3.098  -1.655  -0.371  0.00  0.00    +0.035 A 
ATOM     19  C   LIG    1       -4.225  -2.002  -1.128  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1       -5.109  -3.006  -0.695  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -4.845  -3.669   0.511  0.00  0.00    +0.012 A 
ATOM     22  C   LIG    1       -3.733  -3.319   1.274  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -2.867  -2.313   0.838  0.00  0.00    +0.023 A 
BRANCH  20  24
ATOM     24  C   LIG    1       -6.300  -3.388  -1.537  0.00  0.00    +0.417 C 
ATOM     25  F   LIG    1       -5.997  -4.340  -2.461  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -6.810  -2.337  -2.239  0.00  0.00    -0.166 F 
ATOM     27  F   LIG    1       -7.338  -3.886  -0.809  0.00  0.00    -0.166 F 
ENDBRANCH  20  24
ENDBRANCH   3  18
BRANCH   1  28
ATOM     28  C   LIG    1       -1.407   2.033  -1.328  0.00  0.00    +0.144 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -1.704   2.995  -0.202  0.00  0.00    -0.030 A 
ATOM     30  C   LIG    1       -1.139   4.279  -0.194  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -1.405   5.165   0.852  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -2.238   4.777   1.900  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.806   3.505   1.903  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -2.542   2.618   0.859  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 8