REMARK  Name = BDB004091
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.894   1.028  -0.114  0.00  0.00    -0.307 N 
ATOM      2  C   LIG    1       -0.040   0.987   0.976  0.00  0.00    +0.125 C 
ATOM      3  C   LIG    1       -1.149   0.954  -0.098  0.00  0.00    +0.087 C 
ATOM      4  C   LIG    1       -2.378   0.053   0.167  0.00  0.00    +0.232 C 
ATOM      5  O   LIG    1       -2.379  -1.100   0.582  0.00  0.00    -0.274 OA
ATOM      6  N   LIG    1       -3.503   0.784  -0.115  0.00  0.00    -0.230 N 
ATOM      7  C   LIG    1       -3.234   2.096  -0.427  0.00  0.00    +0.224 C 
ATOM      8  O   LIG    1       -4.059   2.974  -0.631  0.00  0.00    -0.275 OA
ATOM      9  C   LIG    1       -1.740   2.304  -0.493  0.00  0.00    +0.115 C 
ATOM     10  C   LIG    1       -0.036   0.405  -1.013  0.00  0.00    +0.125 C 
ENDROOT
BRANCH   1  16
ATOM     11  C   LIG    1        6.478  -0.837  -1.058  0.00  0.00    +0.122 A 
ATOM     12  C   LIG    1        5.162  -0.698  -1.515  0.00  0.00    +0.074 A 
ATOM     13  C   LIG    1        4.186  -0.087  -0.703  0.00  0.00    +0.084 A 
ATOM     14  C   LIG    1        4.557   0.373   0.558  0.00  0.00    +0.041 A 
ATOM     15  S   LIG    1        3.186   1.068   1.323  0.00  0.00    -0.052 S 
ATOM     16  C   LIG    1        2.211   0.699  -0.054  0.00  0.00    +0.162 A 
ATOM     17  C   LIG    1        5.871   0.243   1.035  0.00  0.00    +0.021 A 
ATOM     18  N   LIG    1        2.857   0.110  -1.036  0.00  0.00    -0.225 NA
ATOM     19  C   LIG    1        6.823  -0.368   0.208  0.00  0.00    +0.047 A 
BRANCH  11  21
ATOM     20  C   LIG    1        8.675  -1.617  -1.539  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        7.323  -1.447  -1.945  0.00  0.00    -0.495 OA
ENDBRANCH  11  21
ENDBRANCH   1  16
BRANCH   6  22
ATOM     22  C   LIG    1       -4.862   0.331   0.158  0.00  0.00    +0.170 C 
ATOM     23  C   LIG    1       -5.087   0.311   1.674  0.00  0.00    +0.240 C 
ATOM     24  O   LIG    1       -4.415   0.964   2.471  0.00  0.00    -0.273 OA
ATOM     25  N   LIG    1       -6.149  -0.449   2.108  0.00  0.00    -0.255 N 
ATOM     26  H   LIG    1       -6.307  -0.459   3.107  0.00  0.00    +0.158 HD
ATOM     27  C   LIG    1       -6.910  -1.326   1.375  0.00  0.00    +0.219 C 
ATOM     28  O   LIG    1       -7.776  -2.012   1.910  0.00  0.00    -0.275 OA
ATOM     29  C   LIG    1       -6.667  -1.353  -0.117  0.00  0.00    +0.098 C 
ATOM     30  C   LIG    1       -5.218  -1.024  -0.448  0.00  0.00    +0.041 C 
ENDBRANCH   6  22
TORSDOF 3