REMARK  Name = BDB018885
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.285  -1.150  -2.271  0.00  0.00    +0.140 C 
ATOM      2  N   LIG    1        1.132  -1.308  -0.832  0.00  0.00    -0.252 N 
ATOM      3  C   LIG    1        0.080  -2.108  -0.398  0.00  0.00    +0.242 C 
ATOM      4  O   LIG    1       -0.365  -3.021  -1.107  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.664  -1.698   0.900  0.00  0.00    +0.166 C 
ATOM      6  N   LIG    1       -2.047  -1.360   0.568  0.00  0.00    -0.256 N 
ATOM      7  C   LIG    1       -2.372  -0.171  -0.030  0.00  0.00    +0.404 C 
ATOM      8  O   LIG    1       -1.535   0.653  -0.373  0.00  0.00    -0.226 OA
ATOM      9  C   LIG    1       -2.993  -2.344   1.053  0.00  0.00    +0.112 C 
ATOM     10  C   LIG    1       -2.135  -3.523   1.478  0.00  0.00    +0.021 C 
ATOM     11  C   LIG    1       -0.808  -2.876   1.868  0.00  0.00    +0.033 C 
BRANCH   7  12
ATOM     12  O   LIG    1       -3.713  -0.036  -0.180  0.00  0.00    -0.445 OA
BRANCH  12  13
ATOM     13  C   LIG    1       -4.277   1.142  -0.810  0.00  0.00    +0.107 C 
ATOM     14  C   LIG    1       -5.794   0.902  -0.793  0.00  0.00    +0.055 C 
ATOM     15  C   LIG    1       -3.818   1.269  -2.267  0.00  0.00    +0.055 C 
ATOM     16  C   LIG    1       -3.973   2.407   0.000  0.00  0.00    +0.055 C 
ENDBRANCH  12  13
ENDBRANCH   7  12
ENDBRANCH   3   5
BRANCH   2  17
ATOM     17  C   LIG    1        2.140  -0.821  -0.005  0.00  0.00    +0.167 A 
ATOM     18  S   LIG    1        2.450  -1.498   1.538  0.00  0.00    -0.060 S 
ATOM     19  C   LIG    1        3.788  -0.448   1.736  0.00  0.00    +0.077 A 
ATOM     20  C   LIG    1        3.959   0.318   0.600  0.00  0.00    +0.082 A 
ATOM     21  N   LIG    1        3.023   0.073  -0.393  0.00  0.00    -0.224 NA
BRANCH  20  22
ATOM     22  C   LIG    1        5.009   1.310   0.406  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        6.119   1.429   1.250  0.00  0.00    +0.028 A 
ATOM     24  C   LIG    1        7.080   2.405   0.992  0.00  0.00    +0.037 A 
ATOM     25 BR   LIG    1        8.584   2.585   2.116  0.00  0.00    -0.049 Br
ATOM     26  C   LIG    1        6.912   3.237  -0.102  0.00  0.00    +0.126 A 
ATOM     27  N   LIG    1        5.859   3.155  -0.945  0.00  0.00    -0.262 NA
ATOM     28  C   LIG    1        4.937   2.195  -0.671  0.00  0.00    +0.120 A 
ENDBRANCH  20  22
ENDBRANCH   2  17
TORSDOF 5