REMARK  Name = BDB046121
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.699   0.043   0.046  0.00  0.00    +0.048 A 
ATOM      2  C   LIG    1        0.075   1.121   0.527  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1        1.479   1.022   0.542  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1        2.129  -0.126   0.090  0.00  0.00    +0.122 A 
ATOM      5  C   LIG    1        1.368  -1.188  -0.384  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -0.031  -1.102  -0.405  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   1   9
ATOM      7  O   LIG    1       -2.807  -1.940  -0.776  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -3.033  -0.799  -0.389  0.00  0.00    +0.250 C 
ATOM      9  N   LIG    1       -2.112   0.140   0.020  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1       -2.474   1.032   0.360  0.00  0.00    +0.155 HD
BRANCH   8  11
ATOM     11  C   LIG    1       -4.455  -0.386  -0.268  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -4.963   0.826  -0.755  0.00  0.00    +0.054 A 
ATOM     13 CL   LIG    1       -3.996   1.978  -1.605  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1       -6.320   1.130  -0.593  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -7.166   0.223   0.042  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -8.832   0.604   0.238  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -6.676  -0.993   0.512  0.00  0.00    +0.021 A 
ATOM     18  C   LIG    1       -5.324  -1.300   0.353  0.00  0.00    +0.016 A 
ENDBRANCH   8  11
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  C   LIG    1       -0.475   2.407   1.041  0.00  0.00    +0.339 C 
ATOM     20  O   LIG    1        0.180   3.373   1.390  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -1.821   2.451   1.116  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1       -1.982   3.356   1.467  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH   2  19
BRANCH   4  23
ATOM     23  O   LIG    1        3.492  -0.078   0.165  0.00  0.00    -0.487 OA
BRANCH  23  24
ATOM     24  C   LIG    1        4.212  -1.224  -0.294  0.00  0.00    +0.271 C 
BRANCH  24  25
ATOM     25  C   LIG    1        5.672  -0.913  -0.144  0.00  0.00    +0.027 A 
ATOM     26  S   LIG    1        6.753  -2.124   0.409  0.00  0.00    -0.098 S 
ATOM     27  C   LIG    1        8.096  -1.073   0.291  0.00  0.00    +0.045 A 
ATOM     28  C   LIG    1        7.738   0.174  -0.168  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        6.340   0.265  -0.424  0.00  0.00    +0.014 A 
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   4  23
TORSDOF 7