REMARK  Name = BDB015639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.138  -1.160   0.693  0.00  0.00    +0.241 A 
ATOM      2  N   LIG    1        0.217  -0.004   0.061  0.00  0.00    -0.193 NA
ATOM      3  C   LIG    1       -0.793   0.230  -0.775  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1       -1.848  -0.568  -0.924  0.00  0.00    -0.175 NA
ATOM      5  C   LIG    1       -1.827  -1.671  -0.183  0.00  0.00    +0.328 A 
ATOM      6  N   LIG    1       -0.871  -2.007   0.678  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -0.767   1.481  -1.581  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1        0.363   2.212  -1.647  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1        0.449   3.388  -2.376  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1        1.719   4.098  -2.390  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -0.623   3.901  -3.103  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -0.582   4.941  -3.756  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -1.886   3.097  -3.054  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -3.049   3.618  -3.836  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -1.919   1.965  -2.332  0.00  0.00    +0.021 A 
ENDBRANCH   3   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.065  -1.428   1.703  0.00  0.00    -0.188 N 
ATOM     17  H   LIG    1        0.911  -2.346   2.113  0.00  0.00    +0.176 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.671  -1.192   1.323  0.00  0.00    +0.045 S 
ATOM     19  O   LIG    1        2.870  -1.339  -0.102  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        3.404  -2.020   2.260  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.928   0.519   1.802  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.387   0.925   1.617  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        4.380   2.819   3.325  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        4.634   2.411   1.882  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   5  25
ATOM     25  O   LIG    1       -2.950  -2.480  -0.322  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.886  -3.713   0.288  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -2.225  -4.784  -0.330  0.00  0.00    +0.084 A 
ATOM     28 CL   LIG    1       -1.453  -4.611  -1.865  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -2.188  -6.032   0.293  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -2.821  -6.215   1.522  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -3.502  -5.156   2.126  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1       -3.557  -3.897   1.510  0.00  0.00    -0.007 A 
ATOM     33  C   LIG    1       -4.291  -2.767   2.173  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 8