REMARK  Name = BDB036901
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.055   1.449  -0.548  0.00  0.00    +0.132 C 
ATOM      2  N   LIG    1       -0.215   0.065  -0.051  0.00  0.00    -0.168 NA
ENDROOT
BRANCH   2   3
ATOM      3  C   LIG    1       -1.606  -0.480  -0.085  0.00  0.00    +0.166 C 
ATOM      4  C   LIG    1       -2.140  -0.592  -1.516  0.00  0.00    +0.238 C 
ATOM      5  O   LIG    1       -1.425  -0.704  -2.511  0.00  0.00    -0.274 OA
ATOM      6  N   LIG    1       -3.509  -0.598  -1.653  0.00  0.00    -0.255 N 
ATOM      7  H   LIG    1       -3.857  -0.680  -2.599  0.00  0.00    +0.158 HD
ATOM      8  C   LIG    1       -4.458  -0.411  -0.680  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -5.653  -0.388  -0.956  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -3.951  -0.294   0.737  0.00  0.00    +0.098 C 
ATOM     11  C   LIG    1       -2.568   0.339   0.774  0.00  0.00    +0.039 C 
ENDBRANCH   2   3
BRANCH   2  12
ATOM     12  S   LIG    1        0.677  -0.332   1.341  0.00  0.00    +0.061 S 
ATOM     13  O   LIG    1        0.439  -1.723   1.657  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        0.434   0.710   2.317  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        2.358  -0.202   0.783  0.00  0.00    +0.106 A 
ATOM     16  C   LIG    1        3.226   0.721   1.376  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1        4.543   0.808   0.921  0.00  0.00    +0.040 A 
ATOM     18  C   LIG    1        4.972  -0.023  -0.111  0.00  0.00    +0.124 A 
ATOM     19  F   LIG    1        6.236   0.067  -0.544  0.00  0.00    -0.205 F 
ATOM     20  C   LIG    1        4.111  -0.945  -0.700  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1        2.793  -1.040  -0.251  0.00  0.00    +0.031 A 
ENDBRANCH  12  15
ENDBRANCH   2  12
TORSDOF 3