REMARK  Name = BDB059390
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.844  -0.332  -0.727  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        0.808  -1.715  -0.781  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        0.014  -2.209  -0.371  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.900   0.296  -0.724  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.878   0.458  -0.882  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -1.666  -0.228  -1.012  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -0.464   0.368  -0.612  0.00  0.00    +0.041 A 
ATOM      8  C   LIG    1       -0.476   1.670  -0.102  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.682   2.358   0.024  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -2.881   1.753  -0.362  0.00  0.00    +0.046 A 
BRANCH   5  11
ATOM     11  O   LIG    1       -3.968  -0.245  -1.312  0.00  0.00    -0.492 OA
BRANCH  11  13
ATOM     12  C   LIG    1       -5.657   1.175  -2.319  0.00  0.00    +0.048 C 
ATOM     13  C   LIG    1       -5.269   0.312  -1.131  0.00  0.00    +0.225 C 
ENDBRANCH  11  13
ENDBRANCH   5  11
ENDBRANCH   1   7
BRANCH   2  14
ATOM     14  N   LIG    1        2.152  -2.426  -0.567  0.00  0.00    -0.108 NA
ATOM     15  H   LIG    1        2.936  -1.894  -0.972  0.00  0.00    +0.172 HD
BRANCH  14  16
ATOM     16  S   LIG    1        2.480  -2.842   1.066  0.00  0.00    +0.076 S 
ATOM     17  O   LIG    1        3.454  -3.909   1.087  0.00  0.00    -0.152 OA
ATOM     18  O   LIG    1        1.189  -2.984   1.715  0.00  0.00    -0.152 OA
BRANCH  16  19
ATOM     19  C   LIG    1        3.256  -1.405   1.721  0.00  0.00    +0.143 A 
ATOM     20  C   LIG    1        4.359  -0.880   1.060  0.00  0.00    +0.164 A 
ATOM     21  F   LIG    1        4.801  -1.454  -0.070  0.00  0.00    -0.202 F 
ATOM     22  C   LIG    1        4.984   0.259   1.560  0.00  0.00    +0.055 A 
ATOM     23 BR   LIG    1        6.482   0.999   0.675  0.00  0.00    -0.047 Br
ATOM     24  C   LIG    1        4.507   0.869   2.723  0.00  0.00    +0.018 A 
ATOM     25  C   LIG    1        3.397   0.337   3.385  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        2.766  -0.803   2.885  0.00  0.00    +0.031 A 
ENDBRANCH  16  19
ENDBRANCH  14  16
ENDBRANCH   2  14
TORSDOF 6