REMARK  Name = BDB039831
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.783   2.095   1.293  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.826   3.078   2.358  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -3.492   2.321   0.056  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -4.138  -0.333   1.495  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1       -3.175   0.530   2.024  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -2.461   0.173   3.183  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1       -2.703  -1.048   3.808  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -3.666  -1.908   3.289  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1       -4.388  -1.547   2.148  0.00  0.00    +0.048 A 
BRANCH   4  10
ATOM     10  O   LIG    1       -4.904   0.047   0.430  0.00  0.00    -0.478 OA
BRANCH  10  12
ATOM     11  C   LIG    1       -4.450  -0.096  -1.922  0.00  0.00    +0.061 C 
ATOM     12  C   LIG    1       -4.902  -0.871  -0.685  0.00  0.00    +0.274 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -6.301  -1.441  -0.929  0.00  0.00    +0.426 C 
ATOM     14  F   LIG    1       -6.747  -2.151   0.135  0.00  0.00    -0.167 F 
ATOM     15  F   LIG    1       -6.297  -2.291  -1.986  0.00  0.00    -0.167 F 
ATOM     16  F   LIG    1       -7.215  -0.480  -1.188  0.00  0.00    -0.167 F 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   4  10
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  N   LIG    1       -1.169   1.963   0.918  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1       -0.594   2.638   1.405  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1       -0.629   0.960   0.106  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -1.301   0.032  -0.321  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        0.792   1.118  -0.130  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        1.453   0.083  -0.741  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        2.760   0.437  -0.861  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        2.964   1.699  -0.334  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        4.258   2.230  -0.380  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        5.284   1.449  -0.948  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        5.077   0.154  -1.469  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        3.762  -0.350  -1.432  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        1.696   2.137   0.131  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        6.135  -0.572  -2.040  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        7.473  -0.370  -1.481  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        5.878  -1.907  -2.578  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 7