REMARK  Name = BDB002127
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.947  -0.390   2.407  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1        1.608   0.684   1.615  0.00  0.00    +0.200 A 
ATOM      3  N   LIG    1        0.467   1.190   2.041  0.00  0.00    -0.125 NA
ATOM      4  N   LIG    1        0.042   0.450   3.116  0.00  0.00    -0.122 NA
ATOM      5  C   LIG    1        0.918  -0.507   3.303  0.00  0.00    +0.192 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        2.299   1.168   0.462  0.00  0.00    +0.173 A 
ATOM      7  O   LIG    1        1.637   1.453  -0.707  0.00  0.00    -0.452 OA
ATOM      8  C   LIG    1        2.550   1.893  -1.611  0.00  0.00    +0.136 A 
ATOM      9  C   LIG    1        3.817   1.907  -1.047  0.00  0.00    +0.022 A 
ATOM     10  C   LIG    1        4.900   2.340  -1.831  0.00  0.00    +0.031 A 
ATOM     11  C   LIG    1        4.647   2.734  -3.153  0.00  0.00    +0.042 A 
ATOM     12  C   LIG    1        3.357   2.705  -3.689  0.00  0.00    +0.023 A 
ATOM     13 CL   LIG    1        5.959   3.265  -4.135  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        2.269   2.280  -2.919  0.00  0.00    +0.048 A 
ATOM     15  C   LIG    1        3.646   1.446   0.285  0.00  0.00    +0.061 A 
ENDBRANCH   2   6
BRANCH   1  17
ATOM     16  C   LIG    1        4.210  -0.991   3.187  0.00  0.00    +0.027 C 
ATOM     17  C   LIG    1        3.065  -1.293   2.234  0.00  0.00    +0.122 C 
ENDBRANCH   1  17
BRANCH   5  18
ATOM     18  S   LIG    1        0.708  -1.838   4.387  0.00  0.00    -0.077 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.828  -2.526   3.666  0.00  0.00    +0.173 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.623  -2.800   2.175  0.00  0.00    +0.226 C 
ATOM     21  N   LIG    1       -1.471  -2.192   1.264  0.00  0.00    -0.298 N 
ATOM     22  C   LIG    1       -1.101  -2.198  -0.156  0.00  0.00    +0.126 C 
ATOM     23  C   LIG    1       -1.483  -0.886  -0.865  0.00  0.00    +0.124 C 
ATOM     24  N   LIG    1       -2.931  -0.642  -0.769  0.00  0.00    -0.327 N 
ATOM     25  C   LIG    1       -3.617  -1.154   0.430  0.00  0.00    +0.124 C 
ATOM     26  C   LIG    1       -2.646  -1.381   1.608  0.00  0.00    +0.126 C 
ATOM     27  O   LIG    1        0.311  -3.516   1.798  0.00  0.00    -0.275 OA
BRANCH  24  28
ATOM     28  C   LIG    1       -3.562   0.272  -1.601  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -2.848   1.235  -2.333  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -3.490   2.151  -3.177  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -4.872   2.121  -3.316  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -5.607   1.175  -2.613  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -4.957   0.266  -1.770  0.00  0.00    +0.023 A 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   5  18
TORSDOF 6