REMARK  Name = BDB023177
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.184   0.959  -1.014  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.978   1.532  -0.743  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.369  -0.394  -1.310  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.540  -1.147  -1.624  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.748  -0.802  -1.154  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.682   0.118  -0.744  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.881  -0.525  -0.680  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.733  -1.855  -1.043  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.878  -2.660  -1.034  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        6.112  -2.115  -0.665  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        6.232  -0.768  -0.291  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.806  -3.953  -1.379  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        5.093   0.056  -0.306  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        2.359  -2.028  -1.346  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        7.490  -0.235   0.066  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        8.624  -0.947   0.586  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        9.195   0.419   0.978  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.748   0.913   0.890  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.216   1.798  -1.292  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -1.620   1.497  -2.647  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -0.935   3.157  -0.879  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1       -6.081   0.537   0.348  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1       -4.670   0.569   0.567  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -3.801   1.162  -0.394  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -2.399   1.149  -0.125  0.00  0.00    +0.116 A 
ATOM     26  C   LIG    1       -1.889   0.626   1.076  0.00  0.00    +0.029 A 
ATOM     27  C   LIG    1       -2.745   0.065   2.008  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1       -4.404   1.743  -1.537  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1       -5.782   1.713  -1.748  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -4.111   0.031   1.747  0.00  0.00    +0.010 A 
ATOM     31  C   LIG    1       -6.612   1.107  -0.818  0.00  0.00    +0.024 A 
BRANCH  22  33
ATOM     32  C   LIG    1       -8.066   0.717   1.724  0.00  0.00    +0.129 C 
ATOM     33  N   LIG    1       -6.927  -0.099   1.300  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1       -7.283  -1.450   0.854  0.00  0.00    +0.129 C 
ENDBRANCH  22  33
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 5