REMARK  Name = BDB053941
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.643   1.037   2.056  0.00  0.00    +0.218 C 
ATOM      2  N   LIG    1       -0.610   1.118   1.491  0.00  0.00    -0.311 N 
ATOM      3  H   LIG    1       -1.068   0.292   1.121  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.284   2.028   2.393  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -1.249   2.398   1.170  0.00  0.00    +0.090 C 
ATOM      6  C   LIG    1       -2.774   2.193   1.065  0.00  0.00    +0.127 C 
ATOM      7  N   LIG    1       -3.062   1.231  -0.016  0.00  0.00    -0.328 N 
ATOM      8  C   LIG    1       -2.322   1.390  -1.280  0.00  0.00    +0.105 C 
ATOM      9  C   LIG    1       -1.595   2.731  -1.342  0.00  0.00    +0.021 C 
ATOM     10  C   LIG    1       -0.682   2.972  -0.139  0.00  0.00    +0.025 C 
BRANCH   7  11
ATOM     11  C   LIG    1       -4.212   0.449  -0.003  0.00  0.00    +0.031 A 
ATOM     12  C   LIG    1       -4.332  -0.678  -0.835  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1       -5.477  -1.491  -0.829  0.00  0.00    +0.061 A 
ATOM     14  C   LIG    1       -6.539  -1.188   0.023  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -6.447  -0.081   0.860  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1       -5.298   0.719   0.845  0.00  0.00    +0.023 A 
BRANCH  13  17
ATOM     17  C   LIG    1       -5.507  -2.661  -1.739  0.00  0.00    +0.337 C 
ATOM     18  O   LIG    1       -4.613  -3.001  -2.492  0.00  0.00    -0.245 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -6.657  -3.353  -1.665  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1       -6.537  -4.080  -2.311  0.00  0.00    +0.295 HD
ENDBRANCH  17  19
ENDBRANCH  13  17
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   1  21
ATOM     21  C   LIG    1        1.162  -0.380   2.233  0.00  0.00    +0.140 C 
BRANCH  21  24
ATOM     22  C   LIG    1        1.087  -1.032  -0.949  0.00  0.00    +0.066 C 
ATOM     23  C   LIG    1        2.275  -0.913  -0.065  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1        2.293  -0.627   1.289  0.00  0.00    +0.021 A 
ATOM     25  S   LIG    1        3.914  -0.592   1.844  0.00  0.00    -0.071 S 
ATOM     26  C   LIG    1        4.484  -0.937   0.257  0.00  0.00    +0.109 A 
ATOM     27  N   LIG    1        3.524  -1.089  -0.636  0.00  0.00    -0.244 NA
BRANCH  26  28
ATOM     28  C   LIG    1        5.924  -1.066  -0.057  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        6.948  -0.806   0.870  0.00  0.00    +0.012 A 
ATOM     30  C   LIG    1        8.296  -0.946   0.515  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        8.639  -1.346  -0.773  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1       10.294  -1.518  -1.206  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1        7.646  -1.607  -1.711  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1        6.300  -1.466  -1.353  0.00  0.00    +0.012 A 
ENDBRANCH  26  28
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 7