REMARK  Name = BDB039856
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.716  -0.682   2.223  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.598  -1.176   2.252  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.151  -1.152   1.401  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.339  -0.392   3.232  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        3.947   0.713  -2.610  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.781   0.800  -1.213  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.679   0.173  -0.628  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.717  -0.528  -1.331  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.789  -0.992  -0.363  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.232  -0.546   0.873  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        1.850  -0.615  -2.721  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.395   0.160   0.701  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        2.956   0.010  -3.330  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        5.462   0.773  -4.547  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.021   1.333  -3.269  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.069   1.975  -2.474  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.500  -1.187   3.654  0.00  0.00    +0.081 S 
ATOM     18  O   LIG    1       -1.660   0.179   4.103  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -0.958  -2.235   4.489  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.104  -1.694   3.116  0.00  0.00    +0.185 A 
ATOM     21  C   LIG    1       -3.623  -1.305   1.878  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.890  -1.744   1.477  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -5.655  -2.538   2.331  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -5.150  -2.896   3.580  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -3.879  -2.473   3.967  0.00  0.00    +0.154 A 
ATOM     26  F   LIG    1       -3.452  -2.821   5.187  0.00  0.00    -0.203 F 
BRANCH  21  27
ATOM     27  O   LIG    1       -2.872  -0.551   1.016  0.00  0.00    -0.490 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -3.425   0.765   0.849  0.00  0.00    +0.232 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -2.303   1.683   0.474  0.00  0.00    +0.027 C 
ATOM     30  C   LIG    1       -1.744   1.691  -0.925  0.00  0.00    +0.007 C 
ATOM     31  C   LIG    1       -2.552   2.860  -0.433  0.00  0.00    +0.007 C 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  21  27
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 7