REMARK  Name = BDB052227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.279   0.088  -1.573  0.00  0.00    +0.129 A 
ATOM      2  N   LIG    1       -0.037  -0.023  -1.327  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -0.768  -0.781  -2.162  0.00  0.00    +0.192 A 
ATOM      4  N   LIG    1       -0.293  -1.394  -3.246  0.00  0.00    -0.210 NA
ATOM      5  C   LIG    1        1.015  -1.227  -3.466  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        1.604  -2.012  -4.875  0.00  0.00    -0.062 Cl
ATOM      7  C   LIG    1        1.859  -0.498  -2.671  0.00  0.00    +0.084 A 
ENDROOT
BRANCH   1   8
ATOM      8  N   LIG    1        2.002   0.881  -0.677  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1        1.368   1.272   0.014  0.00  0.00    +0.154 HD
BRANCH   8  15
ATOM     10  C   LIG    1        7.370   0.657   1.356  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        5.966   0.670   0.816  0.00  0.00    -0.047 A 
ATOM     12  C   LIG    1        5.407  -0.459   0.189  0.00  0.00    -0.046 A 
ATOM     13  C   LIG    1        6.186  -1.739   0.043  0.00  0.00    +0.044 C 
ATOM     14  C   LIG    1        4.089  -0.397  -0.301  0.00  0.00    +0.027 A 
ATOM     15  C   LIG    1        3.314   0.763  -0.183  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1        3.888   1.875   0.443  0.00  0.00    +0.023 A 
ATOM     17  C   LIG    1        5.194   1.832   0.936  0.00  0.00    +0.005 A 
ENDBRANCH   8  15
ENDBRANCH   1   8
BRANCH   3  18
ATOM     18  S   LIG    1       -2.502  -0.966  -1.841  0.00  0.00    -0.066 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.537  -0.586  -0.043  0.00  0.00    +0.193 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.973  -0.645   0.479  0.00  0.00    -0.016 A 
ATOM     21  C   LIG    1       -4.763   0.530   0.683  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1       -6.082   0.382   1.191  0.00  0.00    -0.018 A 
ATOM     23  C   LIG    1       -6.887   1.510   1.421  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -6.422   2.794   1.149  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -5.144   2.964   0.639  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.596  -0.893   1.461  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -5.836  -2.033   1.229  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -4.329   1.852   0.408  0.00  0.00    +0.009 A 
ATOM     29  C   LIG    1       -4.542  -1.912   0.738  0.00  0.00    +0.006 A 
ENDBRANCH  19  20
BRANCH  19  30
ATOM     30  C   LIG    1       -1.598  -1.508   0.739  0.00  0.00    +0.323 C 
ATOM     31  O   LIG    1       -1.235  -2.638   0.450  0.00  0.00    -0.249 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -1.175  -0.955   1.901  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       -0.615  -1.652   2.302  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  19  30
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 7