REMARK  Name = BDB039775
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.156   0.175   1.132  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.004  -0.944   1.183  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.595  -1.865   1.292  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.546   1.315   1.338  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.730   0.268   0.154  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.579   0.967   0.560  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.362   0.281   0.571  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.212  -1.050   0.223  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.829  -1.336   0.376  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.215  -0.170   0.807  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.350  -1.766  -0.166  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.162   0.816   0.919  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.586  -1.094  -0.188  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.173   2.175   0.742  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.006   0.863   0.116  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.705   0.716  -1.167  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.573  -0.922   1.722  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        3.728  -2.204   2.382  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        3.902   0.304   2.409  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.542  -0.974   0.239  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.432   0.005  -0.751  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1        5.199  -0.108  -1.917  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1        6.108  -1.155  -2.071  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        6.242  -2.112  -1.069  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        5.459  -2.026   0.083  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1        3.510   1.009  -0.700  0.00  0.00    -0.432 OA
BRANCH  26  27
ATOM     27  C   LIG    1        4.070   2.253  -0.268  0.00  0.00    +0.541 C 
ATOM     28  F   LIG    1        5.171   2.547  -1.007  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        3.161   3.220  -0.553  0.00  0.00    -0.166 F 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6