REMARK  Name = BDB012224
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.944  -2.418   2.112  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1        0.648  -1.321   1.635  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.400  -1.169   0.720  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1       -0.571   0.031  -0.103  0.00  0.00    +0.110 C 
ATOM      5  C   LIG    1       -2.027   0.258  -0.495  0.00  0.00    +0.044 C 
ATOM      6  C   LIG    1       -2.626  -1.004  -1.119  0.00  0.00    +0.095 C 
ATOM      7  C   LIG    1       -2.465  -2.207  -0.187  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1       -1.002  -2.396   0.195  0.00  0.00    +0.110 C 
ENDROOT
BRANCH   6   9
ATOM      9  N   LIG    1       -3.989  -0.815  -1.578  0.00  0.00    -0.289 N 
ATOM     10  C   LIG    1       -5.134  -0.527  -0.814  0.00  0.00    +0.070 A 
ATOM     11  C   LIG    1       -6.213  -0.428  -1.698  0.00  0.00    +0.068 A 
ATOM     12  C   LIG    1       -7.499  -0.152  -1.288  0.00  0.00    +0.047 A 
ATOM     13  C   LIG    1       -7.688   0.030   0.081  0.00  0.00    +0.043 A 
ATOM     14  C   LIG    1       -6.613  -0.064   0.989  0.00  0.00    +0.022 A 
ATOM     15 CL   LIG    1       -9.265   0.379   0.678  0.00  0.00    -0.083 Cl
ATOM     16  N   LIG    1       -5.747  -0.648  -2.987  0.00  0.00    -0.306 N 
ATOM     17  H   LIG    1       -6.280  -0.642  -3.841  0.00  0.00    +0.170 HD
ATOM     18  C   LIG    1       -5.315  -0.346   0.541  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -4.368  -0.888  -2.940  0.00  0.00    +0.328 A 
ATOM     20  O   LIG    1       -3.655  -1.112  -3.904  0.00  0.00    -0.247 OA
ENDBRANCH   6   9
BRANCH   2  21
ATOM     21  C   LIG    1        1.393  -0.062   2.043  0.00  0.00    +0.107 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.488  -0.377   3.058  0.00  0.00    +0.086 C 
BRANCH  22  23
ATOM     23  S   LIG    1        3.360   1.131   3.592  0.00  0.00    -0.087 S 
BRANCH  23  24
ATOM     24  C   LIG    1        4.463   1.379   2.275  0.00  0.00    +0.170 A 
ATOM     25  N   LIG    1        5.333   2.395   2.523  0.00  0.00    -0.301 N 
ATOM     26  H   LIG    1        5.276   2.889   3.400  0.00  0.00    +0.171 HD
ATOM     27  C   LIG    1        6.294   2.788   1.631  0.00  0.00    +0.260 A 
ATOM     28  O   LIG    1        7.067   3.710   1.862  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1        6.335   2.027   0.369  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1        5.401   0.998   0.207  0.00  0.00    +0.079 A 
ATOM     31  C   LIG    1        5.420   0.259  -0.977  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1        6.353   0.546  -1.978  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        7.278   1.577  -1.802  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        7.273   2.323  -0.625  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1        4.446   0.683   1.190  0.00  0.00    -0.223 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 5