REMARK  Name = BDB023178
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.385  -0.964   1.113  0.00  0.00    -0.177 N 
ATOM      2  H   LIG    1        2.411  -0.698   0.135  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.223  -0.760   1.870  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.207  -0.814   3.090  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.058  -0.472   1.052  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.102  -0.120   1.697  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.053   0.105   0.753  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.528  -0.098  -0.512  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -2.377   0.095  -1.607  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -3.707   0.475  -1.400  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.218   0.664  -0.107  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -1.926  -0.078  -2.857  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.372   0.485   1.002  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.171  -0.470  -0.316  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.561   1.060   0.080  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -6.370   0.860   1.251  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -7.577   1.200   0.371  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -6.668   0.829  -0.805  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        3.889  -1.099   1.834  0.00  0.00    +0.096 S 
ATOM     20  O   LIG    1        4.193   0.165   2.473  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1        3.908  -2.360   2.546  0.00  0.00    -0.148 OA
BRANCH  19  23
ATOM     22  C   LIG    1        4.848  -0.411  -0.683  0.00  0.00    +0.165 A 
ATOM     23  C   LIG    1        5.002  -1.229   0.430  0.00  0.00    +0.239 A 
ATOM     24  N   LIG    1        5.985  -2.160   0.571  0.00  0.00    -0.232 NA
ATOM     25  C   LIG    1        6.845  -2.282  -0.459  0.00  0.00    +0.113 A 
ATOM     26  C   LIG    1        6.765  -1.527  -1.620  0.00  0.00    +0.023 A 
ATOM     27  C   LIG    1        5.745  -0.583  -1.735  0.00  0.00    +0.051 A 
BRANCH  22  29
ATOM     28  C   LIG    1        4.273   1.819  -0.745  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1        3.806   0.465  -0.795  0.00  0.00    -0.492 OA
ENDBRANCH  22  29
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 5