REMARK  Name = BDB059557
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.040   0.031   0.166  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -0.761  -0.141   1.534  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1        0.222  -1.047   1.978  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1        0.937  -1.799   1.048  0.00  0.00    +0.153 A 
ATOM      5  C   LIG    1        0.663  -1.667  -0.317  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1       -0.313  -0.765  -0.747  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -2.092   1.032  -0.373  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -2.775   1.927   0.711  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -4.008   1.264   1.320  0.00  0.00    +0.002 C 
ATOM     10  C   LIG    1       -5.096   1.040   0.269  0.00  0.00    +0.000 C 
ATOM     11  C   LIG    1       -4.545   0.892  -1.149  0.00  0.00    +0.002 C 
ATOM     12  C   LIG    1       -3.175   0.217  -1.151  0.00  0.00    +0.026 C 
BRANCH   7  14
ATOM     13  N   LIG    1       -0.889   2.714  -2.041  0.00  0.00    -0.196 NA
ATOM     14  C   LIG    1       -1.415   1.975  -1.316  0.00  0.00    +0.074 C 
ENDBRANCH   7  14
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  C   LIG    1        0.530  -1.145   3.424  0.00  0.00    +0.340 C 
ATOM     16  O   LIG    1        1.609  -1.357   3.941  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -0.575  -0.953   4.173  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1       -0.251  -1.071   5.091  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  O   LIG    1        1.902  -2.683   1.454  0.00  0.00    -0.504 OA
ATOM     20  H   LIG    1        2.660  -2.592   0.843  0.00  0.00    +0.292 HD
ENDBRANCH   4  19
BRANCH   5  21
ATOM     21  N   LIG    1        1.385  -2.467  -1.251  0.00  0.00    -0.213 N 
ATOM     22  H   LIG    1        1.796  -3.340  -0.918  0.00  0.00    +0.174 HD
BRANCH  21  23
ATOM     23  S   LIG    1        2.318  -1.734  -2.449  0.00  0.00    +0.076 S 
ATOM     24  O   LIG    1        3.225  -2.743  -2.953  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        1.422  -1.033  -3.345  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  C   LIG    1        3.281  -0.526  -1.578  0.00  0.00    +0.151 A 
ATOM     27  C   LIG    1        4.131  -0.900  -0.534  0.00  0.00    +0.143 A 
ATOM     28  C   LIG    1        4.891   0.065   0.127  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1        4.798   1.405  -0.256  0.00  0.00    +0.019 A 
ATOM     30  C   LIG    1        3.945   1.774  -1.296  0.00  0.00    +0.020 A 
ATOM     31 BR   LIG    1        3.819   3.591  -1.800  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1        3.184   0.817  -1.962  0.00  0.00    +0.047 A 
BRANCH  27  33
ATOM     33  O   LIG    1        4.196  -2.197  -0.105  0.00  0.00    -0.505 OA
ATOM     34  H   LIG    1        5.065  -2.330   0.324  0.00  0.00    +0.292 HD
ENDBRANCH  27  33
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH   5  21
TORSDOF 9