REMARK  Name = BDB039855
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.748   1.736   0.133  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.146   1.891   0.590  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.883   0.711  -0.806  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.945   0.437  -1.347  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.356   0.003  -1.027  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.474   0.368  -0.319  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.486  -0.455  -0.713  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.034  -1.353  -1.665  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.946  -2.282  -2.176  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.273  -2.253  -1.702  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.738  -1.327  -0.743  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.796  -0.412  -0.231  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.662  -1.054  -1.864  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.066  -1.347  -0.286  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.563  -0.225   0.509  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.076  -2.055  -1.073  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.959   2.777   0.566  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.452   3.381  -0.651  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.421   3.578   1.645  0.00  0.00    -0.150 OA
BRANCH  17  24
ATOM     20  C   LIG    1       -6.005  -1.001   3.072  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -5.020  -0.047   2.463  0.00  0.00    -0.047 A 
ATOM     22  C   LIG    1       -5.428   0.845   1.461  0.00  0.00    +0.051 A 
ATOM     23  C   LIG    1       -4.512   1.713   0.853  0.00  0.00    +0.154 A 
ATOM     24  C   LIG    1       -3.181   1.706   1.272  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -2.765   0.819   2.277  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1       -3.679  -0.061   2.858  0.00  0.00    +0.005 A 
BRANCH  23  27
ATOM     27  O   LIG    1       -5.000   2.623  -0.042  0.00  0.00    -0.432 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -5.147   2.056  -1.342  0.00  0.00    +0.541 C 
ATOM     29  F   LIG    1       -6.143   1.132  -1.316  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -5.574   3.045  -2.169  0.00  0.00    -0.166 F 
ENDBRANCH  27  28
ENDBRANCH  23  27
ENDBRANCH  17  24
ENDBRANCH   1  17
TORSDOF 6