REMARK  Name = BDB039807
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.755   1.052   0.996  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.551   1.639   1.240  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.555   1.727   1.285  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.611   2.781   1.902  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.642   1.171   0.691  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.855   1.627   1.142  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.825   0.973   0.448  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.257   0.107  -0.467  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.125  -0.641  -1.264  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.512  -0.493  -1.117  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.088   0.401  -0.192  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        2.646  -1.506  -2.169  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.202   1.142   0.620  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.854   0.245  -0.318  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.480   0.514  -0.055  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.340   0.058  -1.147  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        7.033   1.582   0.779  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.059  -0.451   1.682  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -0.830  -0.959   2.252  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.253  -0.319   2.488  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -3.535  -1.100  -0.554  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.464  -1.443   0.274  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -1.696  -2.583   0.003  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -1.983  -3.363  -1.118  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.029  -3.003  -1.967  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -3.798  -1.871  -1.691  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -4.271   0.031  -0.321  0.00  0.00    -0.490 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -5.620  -0.290   0.054  0.00  0.00    +0.229 C 
BRANCH  28  30
ATOM     29  C   LIG    1       -5.834   1.788   1.497  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -6.388   1.004   0.318  0.00  0.00    +0.038 C 
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7