REMARK  Name = BDB013312
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.290  -2.062   0.528  0.00  0.00    +0.085 C 
ATOM      2  C   LIG    1        1.770  -0.680   0.942  0.00  0.00    +0.220 C 
ATOM      3  O   LIG    1        2.974  -0.471   1.103  0.00  0.00    -0.275 OA
ATOM      4  N   LIG    1        0.804   0.286   1.180  0.00  0.00    -0.293 N 
ATOM      5  C   LIG    1       -0.613   0.161   0.752  0.00  0.00    +0.114 C 
ATOM      6  C   LIG    1       -1.045  -1.266   0.307  0.00  0.00    +0.045 C 
ATOM      7  C   LIG    1        0.105  -1.963  -0.425  0.00  0.00    +0.023 C 
ENDROOT
BRANCH   5   8
ATOM      8  C   LIG    1       -1.569   0.666   1.834  0.00  0.00    -0.026 A 
ATOM      9  C   LIG    1       -2.593   1.569   1.502  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1       -3.485   2.020   2.478  0.00  0.00    +0.020 A 
ATOM     11  C   LIG    1       -3.361   1.572   3.791  0.00  0.00    +0.041 A 
ATOM     12 CL   LIG    1       -4.462   2.127   4.990  0.00  0.00    -0.084 Cl
ATOM     13  C   LIG    1       -2.354   0.675   4.138  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.463   0.221   3.163  0.00  0.00    +0.007 A 
ENDBRANCH   5   8
BRANCH   6  15
ATOM     15  C   LIG    1       -2.312  -1.260  -0.541  0.00  0.00    -0.041 A 
ATOM     16  C   LIG    1       -2.342  -0.696  -1.827  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -3.526  -0.686  -2.567  0.00  0.00    +0.041 A 
ATOM     18 CL   LIG    1       -3.541   0.022  -4.135  0.00  0.00    -0.084 Cl
ATOM     19  C   LIG    1       -4.693  -1.235  -2.044  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -4.677  -1.798  -0.770  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -3.497  -1.809  -0.023  0.00  0.00    +0.004 A 
ENDBRANCH   6  15
BRANCH   1  22
ATOM     22  C   LIG    1        2.439  -2.905  -0.046  0.00  0.00    +0.110 C 
BRANCH  22  25
ATOM     23  N   LIG    1        3.929  -1.351  -1.236  0.00  0.00    -0.190 N 
ATOM     24  H   LIG    1        4.115  -0.932  -0.318  0.00  0.00    +0.176 HD
ATOM     25  C   LIG    1        2.976  -2.366  -1.356  0.00  0.00    +0.232 C 
ATOM     26  O   LIG    1        2.545  -2.749  -2.435  0.00  0.00    -0.274 OA
BRANCH  23  28
ATOM     27  C   LIG    1        3.518   0.143  -3.431  0.00  0.00    +0.218 C 
ATOM     28  S   LIG    1        4.782  -0.676  -2.481  0.00  0.00    +0.042 S 
ATOM     29  O   LIG    1        5.377  -1.727  -3.274  0.00  0.00    -0.155 OA
ATOM     30  O   LIG    1        5.604   0.352  -1.877  0.00  0.00    -0.155 OA
ENDBRANCH  23  28
ENDBRANCH  22  25
ENDBRANCH   1  22
BRANCH   4  31
ATOM     31  C   LIG    1        1.292   1.632   1.507  0.00  0.00    +0.112 C 
BRANCH  31  32
ATOM     32  C   LIG    1        1.646   2.391   0.260  0.00  0.00    +0.006 C 
ATOM     33  C   LIG    1        0.645   3.280  -0.435  0.00  0.00    +0.005 C 
ATOM     34  C   LIG    1        1.793   3.891   0.318  0.00  0.00    +0.005 C 
ENDBRANCH  31  32
ENDBRANCH   4  31
TORSDOF 7