REMARK  Name = BDB039885
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.605   2.347  -2.307  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.122   1.607  -2.806  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.509   2.383  -0.907  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.349   2.930  -0.206  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.656   1.683  -0.402  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.734   1.457   0.949  0.00  0.00    -0.447 OA
ATOM      7  C   LIG    1        1.893   0.784   1.193  0.00  0.00    +0.173 A 
ATOM      8  C   LIG    1        2.578   0.569   0.007  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        3.804  -0.110   0.059  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.279  -0.546   1.308  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        3.576  -0.337   2.514  0.00  0.00    +0.069 A 
ATOM     12  C   LIG    1        2.350   0.359   2.441  0.00  0.00    +0.187 A 
ATOM     13  F   LIG    1        1.604   0.593   3.531  0.00  0.00    -0.200 F 
ATOM     14  C   LIG    1        1.782   1.152  -1.013  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        4.159  -0.809   3.714  0.00  0.00    -0.334 N 
ATOM     16  C   LIG    1        4.300  -2.269   3.752  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        3.673  -0.228   4.968  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.997   2.749  -3.123  0.00  0.00    +0.077 S 
ATOM     19  O   LIG    1       -1.850   2.219  -4.464  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.231   4.165  -2.926  0.00  0.00    -0.150 OA
BRANCH  18  30
ATOM     21  C   LIG    1       -0.467  -2.100  -2.220  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -1.784  -1.446  -1.930  0.00  0.00    +0.039 A 
ATOM     23  N   LIG    1       -1.919  -0.141  -2.272  0.00  0.00    -0.250 NA
ATOM     24  C   LIG    1       -3.091   0.501  -2.025  0.00  0.00    +0.098 A 
ATOM     25  C   LIG    1       -4.166  -0.173  -1.407  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.377   0.490  -1.133  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -5.542   1.832  -1.459  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -4.499   2.517  -2.065  0.00  0.00    +0.031 A 
ATOM     29  C   LIG    1       -4.001  -1.519  -1.062  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1       -3.298   1.845  -2.343  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -2.800  -2.165  -1.324  0.00  0.00    +0.023 A 
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 4