REMARK  Name = BDB033579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.061   0.531   0.905  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.352   0.656   0.821  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.815  -0.570   1.264  0.00  0.00    +0.176 A 
ATOM      4  C   LIG    1        2.155  -0.921   1.358  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1        3.058   0.057   0.936  0.00  0.00    +0.137 A 
ATOM      6  C   LIG    1        2.642   1.323   0.498  0.00  0.00    +0.093 A 
ATOM      7  O   LIG    1       -0.241  -1.361   1.587  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.277   1.651   0.437  0.00  0.00    +0.145 A 
ATOM      9  N   LIG    1       -1.419  -0.674   1.356  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.951   1.527   0.533  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.605   2.398   0.136  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -3.598   1.480   0.807  0.00  0.00    +0.077 S 
ATOM     13  O   LIG    1       -3.792   1.205   2.214  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -4.115   2.696   0.209  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -5.062  -0.815   0.263  0.00  0.00    +0.147 A 
ATOM     16  C   LIG    1       -4.161   0.140  -0.207  0.00  0.00    +0.150 A 
ATOM     17  C   LIG    1       -3.670   0.052  -1.520  0.00  0.00    +0.032 A 
ATOM     18  C   LIG    1       -4.075  -0.993  -2.352  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -4.980  -1.943  -1.882  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1       -5.481  -1.847  -0.583  0.00  0.00    +0.047 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -5.103  -1.686   2.395  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -5.642  -0.714   1.496  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   5  23
ATOM     23  O   LIG    1        4.403  -0.223   1.021  0.00  0.00    -0.438 OA
BRANCH  23  24
ATOM     24  C   LIG    1        5.029  -0.587  -0.169  0.00  0.00    +0.220 A 
ATOM     25  N   LIG    1        4.314  -0.690  -1.313  0.00  0.00    -0.221 NA
ATOM     26  C   LIG    1        4.995  -1.050  -2.422  0.00  0.00    +0.114 A 
ATOM     27  C   LIG    1        6.356  -1.313  -2.441  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        7.065  -1.200  -1.250  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        6.393  -0.831  -0.089  0.00  0.00    +0.067 A 
ENDBRANCH  23  24
ENDBRANCH   5  23
BRANCH   8  30
ATOM     30  O   LIG    1        0.773   2.849   0.011  0.00  0.00    -0.433 OA
BRANCH  30  31
ATOM     31  C   LIG    1        1.657   3.959   0.066  0.00  0.00    +0.541 C 
ATOM     32  F   LIG    1        2.510   3.894  -0.984  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        0.904   5.073  -0.113  0.00  0.00    -0.166 F 
ENDBRANCH  30  31
ENDBRANCH   8  30
TORSDOF 8