REMARK  Name = BDB023179
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.775   1.109   2.220  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.040   1.701   1.845  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.652  -0.279   2.136  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.512  -1.060   2.514  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.599  -0.678   1.528  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.480   0.286   1.103  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.557  -0.358   0.573  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.384  -1.731   0.652  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.408  -2.544   0.153  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.552  -1.963  -0.404  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.698  -0.570  -0.482  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.305  -3.880   0.204  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.683   0.259   0.027  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.121  -1.931   1.266  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.867  -0.004  -1.037  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.755  -0.603  -1.994  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.330   0.800  -2.211  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.008   1.301  -1.623  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.056   1.916   2.876  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -1.774   3.324   2.682  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.327   1.393   4.196  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1       -5.522   0.850   0.096  0.00  0.00    -0.046 A 
ATOM     23  C   LIG    1       -5.345   0.158   1.303  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -4.288   0.481   2.155  0.00  0.00    +0.029 A 
ATOM     25  C   LIG    1       -3.395   1.491   1.793  0.00  0.00    +0.109 A 
ATOM     26  C   LIG    1       -3.568   2.201   0.602  0.00  0.00    +0.029 A 
ATOM     27  C   LIG    1       -4.627   1.874  -0.246  0.00  0.00    +0.005 A 
BRANCH  22  28
ATOM     28  C   LIG    1       -6.651   0.477  -0.838  0.00  0.00    +0.050 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -6.315  -0.714  -1.737  0.00  0.00    +0.123 C 
BRANCH  29  31
ATOM     30  N   LIG    1       -4.560  -0.074  -3.588  0.00  0.00    -0.197 NA
ATOM     31  C   LIG    1       -5.330  -0.360  -2.768  0.00  0.00    +0.063 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 7