REMARK  Name = BDB032861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.617  -0.021   0.018  0.00  0.00    +0.251 C 
ATOM      2  N   LIG    1        1.446  -0.100   1.115  0.00  0.00    -0.261 N 
ATOM      3  H   LIG    1        1.383  -0.890   1.743  0.00  0.00    +0.157 HD
ATOM      4  O   LIG    1        0.462   0.955  -0.709  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -1.512  -1.124  -0.792  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -0.212  -1.242  -0.243  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        0.314  -2.513   0.058  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -0.457  -3.658  -0.137  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -1.748  -3.543  -0.639  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -2.269  -2.288  -0.968  0.00  0.00    +0.024 A 
BRANCH   5  13
ATOM     11  C   LIG    1       -3.349   1.961  -1.980  0.00  0.00    +0.109 C 
ATOM     12  C   LIG    1       -3.247   0.495  -1.641  0.00  0.00    +0.214 C 
ATOM     13  N   LIG    1       -1.999   0.155  -1.159  0.00  0.00    -0.285 N 
ATOM     14  H   LIG    1       -1.310   0.908  -1.097  0.00  0.00    +0.155 HD
ATOM     15  O   LIG    1       -4.213  -0.248  -1.768  0.00  0.00    -0.276 OA
ENDBRANCH   5  13
ENDBRANCH   1   6
BRANCH   2  16
ATOM     16  C   LIG    1        2.324   0.857   1.559  0.00  0.00    +0.168 A 
ATOM     17  S   LIG    1        2.636   2.303   0.715  0.00  0.00    -0.028 S 
ATOM     18  C   LIG    1        3.761   2.750   1.915  0.00  0.00    +0.180 A 
ATOM     19  C   LIG    1        3.814   1.777   2.892  0.00  0.00    +0.144 A 
ATOM     20 BR   LIG    1        4.865   1.828   4.474  0.00  0.00    -0.026 Br
ATOM     21  N   LIG    1        2.992   0.682   2.675  0.00  0.00    -0.215 NA
BRANCH  18  22
ATOM     22  N   LIG    1        4.494   4.022   1.853  0.00  0.00    -0.021 NA
ATOM     23  O   LIG    1        5.696   3.937   2.129  0.00  0.00    -0.143 OA
ENDBRANCH  18  22
ENDBRANCH   2  16
TORSDOF 4