REMARK  Name = BDB049596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.224   1.193   0.144  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -1.044   1.382   0.689  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -1.679   2.470   0.102  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -0.757   3.021  -0.798  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1       -1.108   4.162  -1.549  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -2.373   4.727  -1.386  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -3.284   4.179  -0.495  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -2.805   6.117  -2.304  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1       -2.955   3.048   0.261  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.418   2.230  -0.750  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1       -1.802   0.279   1.775  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1       -0.752  -0.174   2.669  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -3.001   0.909   2.289  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -2.302  -1.074   0.744  0.00  0.00    +0.111 A 
ATOM     15  C   LIG    1       -1.871  -2.369   1.051  0.00  0.00    +0.029 A 
ATOM     16  C   LIG    1       -2.253  -3.432   0.234  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -3.067  -3.202  -0.876  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -3.507  -1.911  -1.171  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -3.129  -0.841  -0.359  0.00  0.00    +0.029 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  20
ATOM     20  C   LIG    1        1.155   0.072   0.526  0.00  0.00    +0.056 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.370  -0.067  -0.405  0.00  0.00    +0.023 C 
BRANCH  21  23
ATOM     22  C   LIG    1        4.493  -1.239  -1.066  0.00  0.00    +0.022 C 
ATOM     23  C   LIG    1        3.307  -1.258  -0.081  0.00  0.00    +0.062 C 
ATOM     24  C   LIG    1        2.589  -2.609  -0.245  0.00  0.00    +0.022 C 
BRANCH  23  25
ATOM     25  C   LIG    1        3.877  -1.072   1.322  0.00  0.00    +0.310 C 
ATOM     26  O   LIG    1        4.739  -0.270   1.645  0.00  0.00    -0.250 OA
BRANCH  25  27
ATOM     27  O   LIG    1        3.301  -1.847   2.259  0.00  0.00    -0.480 OA
ATOM     28  H   LIG    1        3.733  -1.574   3.096  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 7