REMARK  Name = BDB036895
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.211   1.121   0.410  0.00  0.00    -0.178 NA
ATOM      2  H   LIG    1       -0.461   2.014   0.849  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   1   9
ATOM      3  O   LIG    1       -5.414  -0.331  -0.225  0.00  0.00    -0.275 OA
ATOM      4  C   LIG    1       -4.195  -0.198  -0.276  0.00  0.00    +0.219 C 
ATOM      5  N   LIG    1       -3.624   0.818  -0.999  0.00  0.00    -0.255 N 
ATOM      6  H   LIG    1       -4.293   1.482  -1.368  0.00  0.00    +0.158 HD
ATOM      7  C   LIG    1       -2.388   1.354  -0.729  0.00  0.00    +0.238 C 
ATOM      8  O   LIG    1       -2.165   2.550  -0.899  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1       -1.369   0.382  -0.140  0.00  0.00    +0.163 C 
ATOM     10  C   LIG    1       -2.042  -0.393   0.987  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -3.247  -1.139   0.432  0.00  0.00    +0.098 C 
ENDBRANCH   1   9
BRANCH   1  12
ATOM     12  S   LIG    1        1.058   1.425  -0.668  0.00  0.00    +0.062 S 
ATOM     13  O   LIG    1        1.511   2.760  -0.345  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        0.663   1.056  -2.008  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        2.298   0.302  -0.117  0.00  0.00    +0.140 A 
ATOM     16  C   LIG    1        2.092  -1.065  -0.248  0.00  0.00    +0.150 A 
ATOM     17  F   LIG    1        0.955  -1.557  -0.757  0.00  0.00    -0.203 F 
ATOM     18  C   LIG    1        3.071  -1.965   0.168  0.00  0.00    +0.040 A 
ATOM     19  C   LIG    1        4.265  -1.492   0.714  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1        4.476  -0.118   0.843  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        3.495   0.784   0.427  0.00  0.00    +0.031 A 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 3