REMARK  Name = BDB047462
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.086  -0.121   1.187  0.00  0.00    -0.005 A 
ATOM      2  C   LIG    1        0.556   0.657   0.122  0.00  0.00    +0.053 A 
ATOM      3  C   LIG    1        1.702   0.263  -0.560  0.00  0.00    +0.126 A 
ATOM      4  N   LIG    1        2.377  -0.850  -0.231  0.00  0.00    -0.240 NA
ATOM      5  C   LIG    1        1.920  -1.590   0.800  0.00  0.00    +0.113 A 
ATOM      6  C   LIG    1        0.792  -1.273   1.531  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1       -2.725   0.957   3.613  0.00  0.00    +0.079 A 
ATOM      8  S   LIG    1       -1.085   0.455   3.615  0.00  0.00    -0.071 S 
ATOM      9  C   LIG    1       -1.135   0.265   1.902  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1       -2.413   0.577   1.451  0.00  0.00    +0.086 A 
ATOM     11  N   LIG    1       -3.301   0.994   2.433  0.00  0.00    -0.243 NA
BRANCH  10  12
ATOM     12  C   LIG    1       -2.848   0.532   0.059  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -2.555  -0.560  -0.771  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1       -2.955  -0.568  -2.116  0.00  0.00    -0.050 A 
ATOM     15  C   LIG    1       -2.651  -1.750  -2.989  0.00  0.00    +0.044 C 
ATOM     16  C   LIG    1       -3.693   0.511  -2.614  0.00  0.00    +0.003 A 
ATOM     17  C   LIG    1       -4.011   1.590  -1.790  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -3.591   1.599  -0.459  0.00  0.00    +0.010 A 
ENDBRANCH  10  12
BRANCH   7  20
ATOM     19  C   LIG    1       -4.180   0.144   5.467  0.00  0.00    +0.011 C 
ATOM     20  C   LIG    1       -3.412   1.323   4.891  0.00  0.00    +0.059 C 
ENDBRANCH   7  20
ENDBRANCH   1   9
BRANCH   3  21
ATOM     21  N   LIG    1        2.103   1.054  -1.641  0.00  0.00    -0.266 N 
ATOM     22  H   LIG    1        1.456   1.761  -1.960  0.00  0.00    +0.157 HD
ATOM     23  C   LIG    1        3.171   0.903  -2.491  0.00  0.00    +0.249 C 
ATOM     24  O   LIG    1        3.186   1.528  -3.553  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        4.334   0.054  -2.161  0.00  0.00    +0.037 A 
ATOM     26  C   LIG    1        4.777  -0.874  -3.109  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        5.913  -1.643  -2.849  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        6.614  -1.470  -1.655  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        6.187  -0.524  -0.720  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        5.052   0.247  -0.976  0.00  0.00    +0.013 A 
ENDBRANCH  23  25
ENDBRANCH   3  21
TORSDOF 5