REMARK  Name = BDB054951
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.914  -0.590   0.262  0.00  0.00    +0.043 A 
ATOM      2  N   LIG    1       -0.094   0.376   0.213  0.00  0.00    -0.313 N 
ATOM      3  C   LIG    1        0.236   1.526  -0.454  0.00  0.00    +0.171 A 
ATOM      4  N   LIG    1       -0.604   2.509  -0.554  0.00  0.00    -0.250 NA
ATOM      5  C   LIG    1       -1.752   2.001   0.301  0.00  0.00    +0.165 C 
ATOM      6  S   LIG    1        1.848   1.437  -1.104  0.00  0.00    -0.045 S 
ATOM      7  C   LIG    1       -1.502   0.450   0.544  0.00  0.00    +0.148 C 
ATOM      8  C   LIG    1        2.030  -0.154  -0.375  0.00  0.00    +0.097 A 
ENDROOT
BRANCH   8   9
ATOM      9  C   LIG    1        3.286  -0.913  -0.575  0.00  0.00    +0.255 C 
ATOM     10  N   LIG    1        4.446  -0.415  -0.002  0.00  0.00    -0.287 N 
ATOM     11  C   LIG    1        5.676  -1.183  -0.221  0.00  0.00    +0.203 C 
ATOM     12  C   LIG    1        6.995  -0.455   0.089  0.00  0.00    +0.230 C 
ATOM     13  O   LIG    1        8.092  -0.918  -0.214  0.00  0.00    -0.274 OA
ATOM     14  N   LIG    1        6.928   0.699   0.831  0.00  0.00    -0.313 N 
ATOM     15  H   LIG    1        7.819   1.169   0.936  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1        5.700   1.452   0.966  0.00  0.00    +0.123 C 
ATOM     17  C   LIG    1        4.489   0.535   1.112  0.00  0.00    +0.127 C 
ATOM     18  O   LIG    1        3.259  -1.954  -1.229  0.00  0.00    -0.269 OA
ENDBRANCH   8   9
BRANCH   5  19
ATOM     19  C   LIG    1       -3.123   2.401  -0.203  0.00  0.00    -0.021 A 
ATOM     20  C   LIG    1       -3.332   2.795  -1.533  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -4.610   3.132  -1.986  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -5.690   3.082  -1.109  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -7.265   3.495  -1.665  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -5.503   2.700   0.217  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -4.225   2.363   0.669  0.00  0.00    +0.007 A 
ENDBRANCH   5  19
BRANCH   7  26
ATOM     26  C   LIG    1       -2.352  -0.480  -0.308  0.00  0.00    -0.022 A 
ATOM     27  C   LIG    1       -3.383  -1.219   0.300  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1       -4.200  -2.063  -0.457  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -3.999  -2.174  -1.830  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1       -5.006  -3.212  -2.760  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1       -2.989  -1.448  -2.453  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -2.171  -0.603  -1.697  0.00  0.00    +0.007 A 
ENDBRANCH   7  26
BRANCH   1  34
ATOM     33  C   LIG    1        0.171  -1.848   2.358  0.00  0.00    +0.014 C 
ATOM     34  C   LIG    1        0.812  -1.924   0.971  0.00  0.00    +0.031 C 
ATOM     35  C   LIG    1        0.149  -3.001   0.114  0.00  0.00    +0.014 C 
ENDBRANCH   1  34
TORSDOF 4