REMARK  Name = BDB028680
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.444  -0.499  -0.857  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1       -0.550   0.312  -0.132  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -0.824   0.613   1.188  0.00  0.00    +0.173 A 
ATOM      4  O   LIG    1        0.167   1.399   1.685  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1        1.112   1.629   0.699  0.00  0.00    -0.060 NA
ATOM      6  C   LIG    1       -1.943   0.169   1.885  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -2.838  -0.646   1.173  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1        0.673   0.986  -0.386  0.00  0.00    +0.192 A 
ATOM      9  C   LIG    1       -2.579  -0.974  -0.175  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1       -2.158  -1.356  -2.956  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1       -1.129  -0.772  -2.161  0.00  0.00    -0.494 OA
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1        1.328   0.952  -1.606  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1        0.922   0.404  -2.363  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1        2.721   1.775  -1.978  0.00  0.00    +0.074 S 
ATOM     15  O   LIG    1        2.588   3.167  -1.608  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        3.047   1.405  -3.341  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1        3.939   1.012  -0.937  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        4.384   1.672   0.208  0.00  0.00    +0.067 A 
ATOM     19  C   LIG    1        5.357   1.069   0.995  0.00  0.00    +0.128 A 
ATOM     20  F   LIG    1        5.771   1.696   2.106  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1        5.912  -0.169   0.652  0.00  0.00    -0.015 A 
ATOM     22  C   LIG    1        6.943  -0.801   1.538  0.00  0.00    +0.047 C 
ATOM     23  C   LIG    1        5.459  -0.818  -0.504  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1        4.480  -0.225  -1.305  0.00  0.00    +0.029 A 
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  25
ATOM     25  C   LIG    1       -4.081  -1.178   1.854  0.00  0.00    +0.178 C 
BRANCH  25  26
ATOM     26  N   LIG    1       -5.292  -0.608   1.280  0.00  0.00    -0.267 N 
ATOM     27  N   LIG    1       -5.973  -1.283   0.328  0.00  0.00    -0.179 NA
ATOM     28  C   LIG    1       -7.009  -0.485   0.057  0.00  0.00    +0.134 A 
ATOM     29  C   LIG    1       -6.999   0.690   0.830  0.00  0.00    +0.041 A 
ATOM     30  C   LIG    1       -5.877   0.581   1.617  0.00  0.00    +0.108 A 
ENDBRANCH  25  26
ENDBRANCH   7  25
TORSDOF 6