REMARK  Name = BDB062176
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.932   2.024  -1.926  0.00  0.00    +0.239 C 
ATOM      2  N   LIG    1       -2.128   1.090  -1.283  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1       -1.701   1.181   0.110  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -1.289  -0.171   0.686  0.00  0.00    +0.040 C 
ATOM      5  C   LIG    1       -0.172  -0.867  -0.139  0.00  0.00    +0.076 C 
ATOM      6  C   LIG    1       -0.394  -0.609  -1.665  0.00  0.00    +0.040 C 
ATOM      7  C   LIG    1       -1.806  -0.142  -1.999  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -3.425   1.829  -3.034  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -0.232  -2.364   0.255  0.00  0.00    -0.032 A 
ATOM     10  C   LIG    1        0.455  -2.830   1.394  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1        0.383  -4.169   1.787  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1       -0.389  -5.069   1.061  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1       -1.091  -4.630  -0.056  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -1.019  -3.291  -0.452  0.00  0.00    +0.004 A 
ENDBRANCH   5   9
BRANCH   5  15
ATOM     15  C   LIG    1        1.266  -0.324   0.124  0.00  0.00    +0.242 C 
ATOM     16  N   LIG    1        1.441   0.648   1.126  0.00  0.00    -0.189 N 
ATOM     17  H   LIG    1        0.682   1.026   1.679  0.00  0.00    +0.176 HD
ATOM     18  O   LIG    1        2.228  -0.716  -0.529  0.00  0.00    -0.273 OA
BRANCH  16  19
ATOM     19  S   LIG    1        2.906   1.020   1.817  0.00  0.00    +0.045 S 
ATOM     20  O   LIG    1        3.536  -0.211   2.233  0.00  0.00    -0.155 OA
ATOM     21  O   LIG    1        2.577   2.046   2.786  0.00  0.00    -0.155 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.825   1.783   0.480  0.00  0.00    +0.185 C 
ATOM     23  C   LIG    1        5.148   2.337   0.974  0.00  0.00    +0.030 C 
ENDBRANCH  19  22
ENDBRANCH  16  19
ENDBRANCH   5  15
BRANCH   1  25
ATOM     24  C   LIG    1       -4.140   4.141  -1.618  0.00  0.00    +0.013 C 
ATOM     25  C   LIG    1       -3.167   3.313  -1.215  0.00  0.00    +0.060 C 
ENDBRANCH   1  25
TORSDOF 5