REMARK  Name = BDB028642
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.598   0.958   0.366  0.00  0.00    +0.188 A 
ATOM      2  C   LIG    1        0.538   0.107   0.374  0.00  0.00    +0.068 A 
ATOM      3  C   LIG    1        1.087   0.276  -0.883  0.00  0.00    +0.170 A 
ATOM      4  C   LIG    1        2.228  -0.379  -1.341  0.00  0.00    +0.058 A 
ATOM      5  C   LIG    1        2.852  -1.272  -0.448  0.00  0.00    +0.019 A 
ATOM      6  C   LIG    1        2.328  -1.442   0.848  0.00  0.00    +0.133 A 
ATOM      7  O   LIG    1        0.337   1.164  -1.585  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.161  -0.782   1.267  0.00  0.00    +0.061 A 
ATOM      9  N   LIG    1       -0.722   1.591  -0.804  0.00  0.00    -0.061 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.471   1.100   1.435  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.419   0.455   2.217  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.948   1.887   1.341  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.646   1.554   2.569  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -2.670   3.269   1.012  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -4.439   1.789  -0.992  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.808   1.070   0.027  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -3.867  -0.332   0.016  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -4.492  -1.005  -1.039  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -5.113  -0.284  -2.055  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -5.103   1.109  -2.021  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -3.701   3.757  -1.948  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -4.537   3.152  -0.959  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -3.266  -1.071   1.005  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.246  -1.709   1.830  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   6  25
ATOM     25  O   LIG    1        2.927  -2.353   1.680  0.00  0.00    -0.434 OA
BRANCH  25  26
ATOM     26  C   LIG    1        3.519  -1.723   2.815  0.00  0.00    +0.541 C 
ATOM     27  F   LIG    1        2.541  -1.460   3.721  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        4.337  -2.636   3.399  0.00  0.00    -0.166 F 
ENDBRANCH  25  26
ENDBRANCH   6  25
BRANCH   5  29
ATOM     29  C   LIG    1        4.105  -1.997  -0.885  0.00  0.00    +0.182 C 
BRANCH  29  30
ATOM     30  N   LIG    1        5.288  -1.171  -0.680  0.00  0.00    -0.267 N 
ATOM     31  N   LIG    1        5.783  -0.984   0.564  0.00  0.00    -0.179 NA
ATOM     32  C   LIG    1        6.852  -0.209   0.366  0.00  0.00    +0.134 A 
ATOM     33  C   LIG    1        7.043   0.105  -0.992  0.00  0.00    +0.041 A 
ATOM     34  C   LIG    1        6.017  -0.533  -1.646  0.00  0.00    +0.108 A 
ENDBRANCH  29  30
ENDBRANCH   5  29
TORSDOF 9