REMARK  Name = BDB049579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.604   1.009   0.193  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -0.673   1.591   1.047  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.436   2.914   0.690  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -1.288   3.187  -0.390  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1       -1.290   4.469  -0.977  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -0.441   5.453  -0.474  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1        0.401   5.184   0.595  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -0.438   7.019  -1.190  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1        0.417   3.918   1.193  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -2.014   2.004  -0.675  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1        0.167   0.747   2.289  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1       -0.856   0.025   3.022  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        1.060   1.673   2.954  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1        1.187  -0.418   1.420  0.00  0.00    +0.112 A 
ATOM     15  C   LIG    1        1.112  -1.774   1.766  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        1.914  -2.675   1.046  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        2.771  -2.254   0.025  0.00  0.00    +0.078 A 
ATOM     18  N   LIG    1        3.492  -3.259  -0.598  0.00  0.00    -0.247 NA
ATOM     19  C   LIG    1        3.191  -4.415  -0.052  0.00  0.00    +0.157 A 
ATOM     20  C   LIG    1        2.837  -0.879  -0.284  0.00  0.00    +0.031 A 
ATOM     21  S   LIG    1        2.043  -4.385   1.218  0.00  0.00    -0.075 S 
ATOM     22  C   LIG    1        2.046   0.036   0.419  0.00  0.00    +0.031 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  23
ATOM     23  C   LIG    1       -2.076  -0.416   0.207  0.00  0.00    +0.056 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -1.538  -1.190  -0.999  0.00  0.00    +0.017 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -1.945  -2.657  -0.947  0.00  0.00    +0.121 C 
BRANCH  25  27
ATOM     26  O   LIG    1       -1.843  -3.485  -3.228  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1       -1.357  -3.395  -2.113  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1       -0.159  -3.939  -1.831  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        0.134  -4.337  -2.678  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 7