REMARK  Name = BDB032041
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.851   0.033  -0.394  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1       -0.344  -0.137   0.205  0.00  0.00    -0.195 NA
ATOM      3  C   LIG    1       -1.242  -0.804  -0.521  0.00  0.00    +0.167 A 
ATOM      4  N   LIG    1       -2.559  -1.125  -0.156  0.00  0.00    -0.273 N 
ATOM      5  C   LIG    1       -3.174  -1.796  -1.234  0.00  0.00    +0.331 A 
ATOM      6  N   LIG    1       -2.197  -1.913  -2.240  0.00  0.00    -0.292 N 
ATOM      7  C   LIG    1       -2.377  -2.510  -3.532  0.00  0.00    +0.154 C 
ATOM      8  O   LIG    1       -4.328  -2.189  -1.283  0.00  0.00    -0.246 OA
ATOM      9  C   LIG    1       -1.033  -1.295  -1.789  0.00  0.00    +0.107 A 
ATOM     10  C   LIG    1        0.190  -1.083  -2.330  0.00  0.00    +0.144 A 
ATOM     11  N   LIG    1        1.143  -0.419  -1.639  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -3.177  -0.704   1.089  0.00  0.00    +0.097 C 
ATOM     13  C   LIG    1       -3.805  -1.891   1.854  0.00  0.00    +0.048 C 
ATOM     14  C   LIG    1       -5.326  -1.925   1.816  0.00  0.00    +0.168 C 
ATOM     15  S   LIG    1       -6.021  -0.479   2.597  0.00  0.00    -0.031 S 
ATOM     16  O   LIG    1       -7.321  -0.233   2.006  0.00  0.00    -0.174 OA
ATOM     17  O   LIG    1       -5.870  -0.636   4.031  0.00  0.00    -0.174 OA
ATOM     18  C   LIG    1       -4.925   0.835   2.089  0.00  0.00    +0.168 C 
ATOM     19  C   LIG    1       -4.148   0.465   0.838  0.00  0.00    +0.048 C 
ENDBRANCH   4  12
BRANCH   1  20
ATOM     20  N   LIG    1        1.783   0.732   0.369  0.00  0.00    -0.283 N 
ATOM     21  H   LIG    1        1.358   0.960   1.256  0.00  0.00    +0.155 HD
BRANCH  20  24
ATOM     22  C   LIG    1        3.066   2.350   2.420  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1        3.773   1.883   1.174  0.00  0.00    -0.027 A 
ATOM     24  C   LIG    1        3.128   1.091   0.200  0.00  0.00    +0.037 A 
ATOM     25  C   LIG    1        3.873   0.724  -0.928  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1        5.219   1.106  -1.093  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        5.859   1.885  -0.114  0.00  0.00    +0.071 A 
ATOM     28  N   LIG    1        7.142   2.275  -0.224  0.00  0.00    -0.255 NA
ATOM     29  C   LIG    1        7.827   1.895  -1.324  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1        7.289   1.130  -2.341  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        5.963   0.731  -2.220  0.00  0.00    +0.011 A 
ATOM     32  C   LIG    1        5.122   2.257   0.998  0.00  0.00    +0.033 A 
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 3