REMARK  Name = BDB034853
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.889  -0.873   0.404  0.00  0.00    +0.105 C 
ATOM      2  N   LIG    1       -0.945   0.267   0.454  0.00  0.00    -0.277 N 
ATOM      3  C   LIG    1        0.379  -0.068   0.733  0.00  0.00    +0.154 C 
ATOM      4  N   LIG    1        1.389   0.740   0.712  0.00  0.00    -0.155 NA
ATOM      5  S   LIG    1        0.508  -1.805   1.066  0.00  0.00    -0.091 S 
ATOM      6  C   LIG    1       -1.278  -1.976   1.278  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -1.279   1.473  -0.196  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -2.029   1.511  -1.383  0.00  0.00    +0.023 A 
ATOM      9  C   LIG    1       -2.350   2.724  -2.004  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -1.924   3.926  -1.450  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -1.174   3.917  -0.279  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1       -0.856   2.703   0.337  0.00  0.00    +0.023 A 
ENDBRANCH   2   7
BRANCH   4  13
ATOM     13  C   LIG    1        2.631   0.257   1.020  0.00  0.00    +0.271 C 
ATOM     14  O   LIG    1        3.011   0.011   2.159  0.00  0.00    -0.268 OA
BRANCH  13  15
ATOM     15  C   LIG    1        3.492   0.127  -0.156  0.00  0.00    +0.065 A 
ATOM     16  C   LIG    1        4.827  -0.395  -0.195  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1        5.258  -0.330  -1.515  0.00  0.00    +0.139 A 
ATOM     18  N   LIG    1        6.447  -0.714  -2.014  0.00  0.00    -0.237 NA
ATOM     19  C   LIG    1        7.276  -1.213  -1.068  0.00  0.00    +0.113 A 
ATOM     20  C   LIG    1        6.982  -1.338   0.283  0.00  0.00    +0.020 A 
ATOM     21  N   LIG    1        4.250   0.206  -2.263  0.00  0.00    -0.345 N 
ATOM     22  H   LIG    1        4.318   0.364  -3.258  0.00  0.00    +0.167 HD
ATOM     23  C   LIG    1        5.732  -0.924   0.744  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1        3.176   0.486  -1.462  0.00  0.00    +0.098 A 
ENDBRANCH  13  15
ENDBRANCH   4  13
BRANCH   1  25
ATOM     25  C   LIG    1       -3.293  -0.500   0.955  0.00  0.00    +0.107 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -5.399  -1.260   1.854  0.00  0.00    +0.104 C 
ATOM     27  N   LIG    1       -4.234  -1.640   1.048  0.00  0.00    -0.307 NA
ATOM     28  C   LIG    1       -4.679  -2.085  -0.275  0.00  0.00    +0.104 C 
ENDBRANCH  25  27
ENDBRANCH   1  25
TORSDOF 5