REMARK  Name = BDB039865
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.923  -2.180   0.254  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.186  -2.869   0.167  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.664  -0.815   0.414  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.543   0.030   0.340  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.740  -0.524   0.623  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.136   0.788   0.560  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.478   0.828   0.773  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.969  -0.449   0.980  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.339  -0.597   1.224  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.149   0.556   1.228  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.650   1.857   1.000  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.263   1.984   0.784  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.848  -1.316   0.890  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.503   2.970   1.033  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        4.955   4.306   0.800  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.897   2.779   0.630  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.445  -2.836   0.130  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.140  -2.544   1.361  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.210  -4.212  -0.270  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.305  -1.232  -1.202  0.00  0.00    +0.182 A 
ATOM     21  C   LIG    1       -3.148  -2.018  -1.283  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1       -2.484  -2.207  -2.513  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1       -2.956  -1.594  -3.670  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -4.095  -0.801  -3.601  0.00  0.00    +0.042 A 
ATOM     25  C   LIG    1       -4.759  -0.630  -2.384  0.00  0.00    +0.167 A 
ATOM     26  F   LIG    1       -5.870   0.123  -2.404  0.00  0.00    -0.202 F 
BRANCH  20  27
ATOM     27  O   LIG    1       -4.923  -1.135   0.009  0.00  0.00    -0.487 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -6.269  -0.093   1.669  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.934  -0.147   0.189  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6