REMARK  Name = BDB039892
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.738   2.581   2.032  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.171   1.954   2.593  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.706   2.451   0.635  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.615   2.845  -0.081  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.486   1.779   0.155  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.531   1.423  -1.170  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.717   0.799  -1.392  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.459   0.748  -0.225  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        3.721   0.143  -0.269  0.00  0.00    +0.052 A 
ATOM     10  C   LIG    1        4.168  -0.385  -1.492  0.00  0.00    +0.145 A 
ATOM     11  C   LIG    1        3.404  -0.344  -2.682  0.00  0.00    +0.068 A 
ATOM     12  F   LIG    1        5.375  -0.974  -1.471  0.00  0.00    -0.204 F 
ATOM     13  C   LIG    1        2.141   0.282  -2.616  0.00  0.00    +0.072 A 
ATOM     14  C   LIG    1        1.666   1.383   0.767  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        3.841  -0.851  -3.927  0.00  0.00    -0.334 N 
ATOM     16  C   LIG    1        2.915  -1.800  -4.553  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.254  -1.206  -4.070  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.122   2.975   2.866  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -1.873   2.631   4.251  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.480   4.333   2.511  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -0.240  -1.821   2.493  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -1.616  -1.309   2.188  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -1.842   0.014   2.373  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -3.072   0.529   2.111  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -4.114  -0.297   1.636  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.385   0.232   1.344  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -5.645   1.588   1.510  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -4.637   2.421   1.973  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -3.853  -1.660   1.451  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -3.375   1.883   2.271  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -2.593  -2.174   1.728  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4