REMARK  Name = BDB049858
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.061  -0.446   1.139  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1        1.208  -1.484   0.174  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.082  -1.883  -0.203  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -0.291  -2.905  -1.146  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1        0.825  -3.529  -1.710  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        2.113  -3.157  -1.345  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -0.973  -1.101   0.512  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1        2.316  -2.142  -0.405  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -0.284  -0.268   1.363  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1        5.317   3.091  -0.788  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1        4.655   2.483   0.036  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1        3.309   1.435  -0.351  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1        3.022   1.057   1.308  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1        2.068   0.281   1.838  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1        4.001   1.779   2.161  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1        4.052   1.730   3.380  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        4.842   2.513   1.380  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1        5.573   3.074   1.785  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1       -2.430  -1.202   0.469  0.00  0.00    +0.158 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.093   0.101   0.087  0.00  0.00    -0.009 A 
ATOM     21  C   LIG    1       -3.174   0.554  -1.240  0.00  0.00    +0.046 A 
ATOM     22 CL   LIG    1       -2.560  -0.369  -2.563  0.00  0.00    -0.083 Cl
ATOM     23  C   LIG    1       -3.784   1.777  -1.538  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -4.321   2.564  -0.521  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -4.253   2.128   0.799  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -3.645   0.908   1.101  0.00  0.00    +0.007 A 
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 3