REMARK  Name = BDB045040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.201  -1.295   2.191  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -2.591  -1.219   1.833  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -3.238  -0.124   2.372  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -2.185   0.777   3.378  0.00  0.00    -0.100 S 
ATOM      5  C   LIG    1       -0.881  -0.284   3.078  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1  12
ATOM      6  O   LIG    1        5.968  -1.946   0.498  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1        5.028  -1.331   0.001  0.00  0.00    +0.247 C 
ATOM      8  N   LIG    1        3.698  -1.583   0.323  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1        2.576  -0.684   0.020  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1        1.501  -0.684   1.120  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        1.027  -2.034   1.455  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1       -0.296  -2.360   1.753  0.00  0.00    +0.247 C 
ATOM     13  O   LIG    1       -0.714  -3.512   1.641  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1        1.947  -3.139   1.171  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        3.415  -2.708   1.217  0.00  0.00    +0.127 C 
BRANCH   7  16
ATOM     16  C   LIG    1        5.341  -0.274  -0.988  0.00  0.00    +0.037 A 
ATOM     17  C   LIG    1        4.767  -0.293  -2.265  0.00  0.00    +0.014 A 
ATOM     18  C   LIG    1        5.095   0.704  -3.186  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        6.004   1.702  -2.831  0.00  0.00    +0.018 A 
ATOM     20 BR   LIG    1        6.448   3.050  -4.081  0.00  0.00    -0.050 Br
ATOM     21  C   LIG    1        6.596   1.710  -1.568  0.00  0.00    +0.016 A 
ATOM     22  C   LIG    1        6.270   0.714  -0.645  0.00  0.00    +0.014 A 
ENDBRANCH   7  16
ENDBRANCH   1  12
BRANCH   3  23
ATOM     23  C   LIG    1       -4.670   0.297   2.206  0.00  0.00    +0.100 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.766   1.448   1.212  0.00  0.00    +0.074 A 
ATOM     25  C   LIG    1       -4.839   1.177  -0.249  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1       -4.876   2.281  -1.099  0.00  0.00    +0.050 A 
ATOM     27  C   LIG    1       -4.936   2.115  -2.489  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1       -4.966   0.832  -3.032  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -4.938  -0.277  -2.189  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -4.862   3.635  -0.522  0.00  0.00    +0.272 A 
ATOM     31  O   LIG    1       -4.881   4.634  -1.233  0.00  0.00    -0.266 OA
ATOM     32  N   LIG    1       -4.833   3.707   0.848  0.00  0.00    -0.242 N 
ATOM     33  H   LIG    1       -4.819   4.632   1.266  0.00  0.00    +0.192 HD
ATOM     34  C   LIG    1       -4.878  -0.109  -0.802  0.00  0.00    +0.010 A 
ATOM     35  N   LIG    1       -4.774   2.654   1.704  0.00  0.00    -0.175 NA
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 4