REMARK  Name = BDB039709
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.504  -1.599   0.964  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.964  -2.341   1.389  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.933  -0.588   0.184  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.575   0.373  -0.212  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.483  -0.783  -0.061  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.169   0.239  -0.672  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.465  -0.149  -0.802  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.637  -1.417  -0.282  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.921  -1.962  -0.336  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.970  -1.225  -0.906  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.788   0.063  -1.449  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        4.165  -3.184   0.158  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.488   0.611  -1.375  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.362  -1.825   0.192  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.859   0.786  -1.996  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.583   2.007  -2.754  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        7.078   0.072  -2.377  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.132  -1.717   1.284  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.233  -2.801   2.241  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.802  -1.788   0.006  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.560   0.609   1.798  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.502  -0.225   2.159  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.691   0.108   3.257  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -2.934   1.276   3.981  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.994   2.106   3.623  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.812   1.767   2.543  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -5.436   0.280   0.803  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -6.109   0.549  -1.473  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.215   1.079  -0.367  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6