REMARK  Name = BDB041467
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.391   0.449   0.751  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1       -0.057   1.762   0.565  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1        0.414   2.395  -0.071  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.310  -0.452   1.184  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        4.071   0.922  -0.142  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        4.455  -0.404  -0.415  0.00  0.00    -0.011 A 
ATOM      7  C   LIG    1        3.495  -1.424  -0.289  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        2.186  -1.129   0.097  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.806   0.192   0.362  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1        2.756   1.215   0.247  0.00  0.00    +0.030 A 
BRANCH   5  12
ATOM     11  C   LIG    1        5.782   2.915  -0.332  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1        4.999   2.009  -0.247  0.00  0.00    -0.069 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.866  -0.768  -0.826  0.00  0.00    +0.179 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.817  -0.704   0.279  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        8.006  -0.087   0.101  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        8.629  -0.251   1.270  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.866  -0.998   2.184  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.705  -1.295   1.509  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.618   2.264   0.865  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -1.900   2.051   2.268  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.732   3.591   0.292  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.619   1.176  -0.105  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.460   1.121  -1.487  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -3.252   0.245  -2.228  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1       -4.221  -0.543  -1.594  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -4.415  -0.490  -0.203  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1       -3.590   0.387   0.530  0.00  0.00    +0.036 A 
BRANCH  26  28
ATOM     28  C   LIG    1       -5.462  -1.350   0.526  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1       -6.452  -0.437   1.281  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.298  -2.247  -0.416  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -4.756  -2.280   1.536  0.00  0.00    +0.015 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1       -1.478   1.848  -2.106  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1       -2.037   2.823  -2.991  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8