REMARK  Name = BDB001221
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.225   0.875  -2.351  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.165   0.090  -2.763  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        0.053  -0.815  -2.330  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.254   2.082  -2.579  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.034  -0.412  -0.041  0.00  0.00    +0.109 A 
ATOM      6  S   LIG    1        3.129   1.006  -0.398  0.00  0.00    -0.062 S 
ATOM      7  C   LIG    1        2.256   0.170  -1.615  0.00  0.00    +0.097 A 
ATOM      8  C   LIG    1        2.734  -1.127  -1.712  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1        2.333  -2.185  -2.678  0.00  0.00    +0.067 C 
ATOM     10  N   LIG    1        3.726  -1.449  -0.798  0.00  0.00    -0.243 NA
BRANCH   5  14
ATOM     11  C   LIG    1        7.055  -0.649   3.031  0.00  0.00    +0.120 A 
ATOM     12  C   LIG    1        6.408   0.562   2.786  0.00  0.00    +0.046 A 
ATOM     13  C   LIG    1        5.424   0.665   1.794  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1        5.063  -0.448   1.021  0.00  0.00    +0.007 A 
ATOM     15  C   LIG    1        5.725  -1.661   1.280  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        6.710  -1.764   2.273  0.00  0.00    +0.046 A 
BRANCH  11  18
ATOM     17  C   LIG    1        8.676  -1.821   4.314  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        7.992  -0.608   4.025  0.00  0.00    -0.495 OA
ENDBRANCH  11  18
ENDBRANCH   5  14
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  C   LIG    1       -1.018   0.670  -3.357  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.120   0.791  -2.338  0.00  0.00    -0.030 A 
ATOM     21  C   LIG    1       -2.114   1.838  -1.409  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -3.115   1.925  -0.439  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1       -4.144   0.981  -0.381  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1       -4.144  -0.071  -1.292  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1       -3.139  -0.167  -2.264  0.00  0.00    +0.009 A 
BRANCH  23  26
ATOM     26  O   LIG    1       -5.042   1.193   0.622  0.00  0.00    -0.475 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -6.365   0.644   0.598  0.00  0.00    +0.200 C 
ATOM     28  C   LIG    1       -7.042   1.293   1.822  0.00  0.00    +0.067 C 
ATOM     29  C   LIG    1       -7.118   1.102  -0.663  0.00  0.00    +0.067 C 
BRANCH  27  30
ATOM     30  C   LIG    1       -6.452  -0.888   0.830  0.00  0.00    +0.348 C 
ATOM     31  O   LIG    1       -5.508  -1.604   1.134  0.00  0.00    -0.247 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -7.695  -1.416   0.693  0.00  0.00    -0.478 OA
ATOM     33  H   LIG    1       -8.411  -0.782   0.504  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  27  30
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 9