REMARK  Name = BDB004127
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.619  -0.441   0.239  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        1.271   0.892   0.465  0.00  0.00    +0.029 A 
ATOM      3  C   LIG    1       -0.041   1.307   0.237  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.011   0.395  -0.207  0.00  0.00    -0.047 A 
ATOM      5  C   LIG    1       -0.643  -0.940  -0.429  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1        0.669  -1.362  -0.204  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        3.292  -0.954   0.529  0.00  0.00    +0.061 S 
ATOM      8  O   LIG    1        3.639  -0.563   1.878  0.00  0.00    -0.153 OA
ATOM      9  O   LIG    1        3.435  -2.328   0.094  0.00  0.00    -0.153 OA
BRANCH   7  11
ATOM     10  C   LIG    1        4.002  -0.292  -1.996  0.00  0.00    +0.132 C 
ATOM     11  N   LIG    1        4.173  -0.001  -0.564  0.00  0.00    -0.168 NA
BRANCH  11  12
ATOM     12  C   LIG    1        5.560   0.404  -0.168  0.00  0.00    +0.165 C 
ATOM     13  C   LIG    1        5.443   1.470   0.938  0.00  0.00    +0.238 C 
ATOM     14  O   LIG    1        4.588   2.362   0.892  0.00  0.00    -0.274 OA
ATOM     15  N   LIG    1        6.353   1.508   1.958  0.00  0.00    -0.255 N 
ATOM     16  H   LIG    1        6.116   2.370   2.442  0.00  0.00    +0.158 HD
ATOM     17  C   LIG    1        7.688   1.544   1.667  0.00  0.00    +0.219 C 
ATOM     18  O   LIG    1        8.320   2.595   1.678  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1        8.345   0.204   1.443  0.00  0.00    +0.096 C 
ATOM     20  C   LIG    1        7.911  -0.492   0.168  0.00  0.00    +0.011 C 
ATOM     21  C   LIG    1        6.421  -0.822   0.151  0.00  0.00    +0.030 C 
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   7
BRANCH   4  22
ATOM     22  C   LIG    1       -2.432   0.846  -0.446  0.00  0.00    +0.035 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.175   1.277   0.825  0.00  0.00    +0.005 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.344   0.189   1.895  0.00  0.00    +0.011 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.108  -1.051   1.442  0.00  0.00    +0.120 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -5.531  -0.725   1.063  0.00  0.00    +0.308 C 
ATOM     27  O   LIG    1       -6.402  -0.441   1.870  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -5.669  -0.764  -0.289  0.00  0.00    -0.459 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -6.939  -0.449  -0.915  0.00  0.00    +0.105 C 
ATOM     30  C   LIG    1       -6.678  -0.606  -2.421  0.00  0.00    +0.055 C 
ATOM     31  C   LIG    1       -8.028  -1.443  -0.499  0.00  0.00    +0.055 C 
ATOM     32  C   LIG    1       -7.349   1.002  -0.638  0.00  0.00    +0.055 C 
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 10