REMARK  Name = BDB029512
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.606   0.925  -1.328  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -1.542   0.484  -0.412  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -2.960   0.555  -0.721  0.00  0.00    +0.124 C 
ATOM      4  C   LIG    1       -3.670  -0.077   0.483  0.00  0.00    +0.065 C 
ATOM      5  C   LIG    1       -3.864  -1.571   0.236  0.00  0.00    +0.227 C 
ATOM      6  O   LIG    1       -3.159  -2.442   0.740  0.00  0.00    -0.275 OA
ATOM      7  N   LIG    1       -4.902  -1.912  -0.595  0.00  0.00    -0.256 N 
ATOM      8  H   LIG    1       -5.017  -2.910  -0.727  0.00  0.00    +0.157 HD
ATOM      9  C   LIG    1       -6.077  -1.213  -0.700  0.00  0.00    +0.219 C 
ATOM     10  O   LIG    1       -7.115  -1.766  -1.051  0.00  0.00    -0.275 OA
ATOM     11  C   LIG    1       -6.011   0.261  -0.380  0.00  0.00    +0.097 C 
ATOM     12  C   LIG    1       -5.046   0.532   0.766  0.00  0.00    +0.027 C 
ATOM     13  C   LIG    1       -2.679   0.192   1.629  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -1.312   0.075   0.966  0.00  0.00    +0.109 C 
ATOM     15  O   LIG    1       -0.912   1.435  -2.402  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  22
ATOM     16  C   LIG    1        5.074  -0.895   0.129  0.00  0.00    +0.165 A 
ATOM     17  S   LIG    1        3.703  -1.899   0.020  0.00  0.00    -0.052 S 
ATOM     18  C   LIG    1        2.744  -0.529  -0.400  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1        3.566   0.602  -0.429  0.00  0.00    +0.080 A 
ATOM     20  C   LIG    1        2.998   1.848  -0.767  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1        1.632   1.933  -1.056  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1        0.829   0.793  -0.995  0.00  0.00    +0.038 A 
ATOM     23  C   LIG    1        1.371  -0.463  -0.687  0.00  0.00    +0.030 A 
ATOM     24  N   LIG    1        4.896   0.375  -0.118  0.00  0.00    -0.225 NA
BRANCH  16  27
ATOM     25  C   LIG    1        7.666   0.475   0.420  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1        7.452  -1.001   0.628  0.00  0.00    +0.216 C 
ATOM     27  N   LIG    1        6.218  -1.552   0.471  0.00  0.00    -0.265 N 
ATOM     28  H   LIG    1        6.160  -2.548   0.625  0.00  0.00    +0.157 HD
ATOM     29  O   LIG    1        8.391  -1.736   0.945  0.00  0.00    -0.276 OA
ENDBRANCH  16  27
ENDBRANCH   1  22
TORSDOF 2