REMARK  Name = BDB046996
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.619   2.382  -1.035  0.00  0.00    +0.140 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        0.802   2.013  -1.482  0.00  0.00    +0.245 C 
ATOM      3  N   LIG    1        1.358   0.907  -0.811  0.00  0.00    -0.185 N 
ATOM      4  H   LIG    1        0.772   0.403  -0.143  0.00  0.00    +0.177 HD
ATOM      5  O   LIG    1        1.410   2.630  -2.345  0.00  0.00    -0.273 OA
BRANCH   3   6
ATOM      6  S   LIG    1        2.751   0.146  -1.300  0.00  0.00    +0.074 S 
ATOM      7  O   LIG    1        3.878   0.817  -0.692  0.00  0.00    -0.150 OA
ATOM      8  O   LIG    1        2.681  -0.138  -2.715  0.00  0.00    -0.150 OA
BRANCH   6   9
ATOM      9  C   LIG    1        2.564  -1.423  -0.467  0.00  0.00    +0.109 A 
ATOM     10  C   LIG    1        1.802  -2.429  -1.074  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1        1.655  -3.660  -0.433  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1        2.275  -3.880   0.797  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        2.081  -5.395   1.587  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        3.046  -2.880   1.395  0.00  0.00    +0.022 A 
ATOM     15  C   LIG    1        3.196  -1.644   0.760  0.00  0.00    +0.030 A 
ENDBRANCH   6   9
ENDBRANCH   3   6
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1       -0.974   3.810  -1.485  0.00  0.00    +0.024 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -2.527   5.785  -1.271  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -2.272   4.341  -0.867  0.00  0.00    -0.002 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   1  19
ATOM     19  S   LIG    1       -1.797   1.163  -1.746  0.00  0.00    -0.086 S 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.704  -0.154  -0.597  0.00  0.00    +0.136 A 
ATOM     21  S   LIG    1       -2.682  -1.549  -0.730  0.00  0.00    -0.061 S 
ATOM     22  C   LIG    1       -1.970  -2.186   0.703  0.00  0.00    +0.040 A 
ATOM     23  C   LIG    1       -1.024  -1.277   1.180  0.00  0.00    +0.081 A 
ATOM     24  C   LIG    1       -0.322  -1.577   2.364  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -0.580  -2.781   3.022  0.00  0.00    +0.043 A 
ATOM     26  C   LIG    1       -1.516  -3.683   2.528  0.00  0.00    +0.021 A 
ATOM     27 CL   LIG    1        0.286  -3.154   4.462  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -2.231  -3.399   1.360  0.00  0.00    +0.018 A 
ATOM     29  N   LIG    1       -0.852  -0.137   0.405  0.00  0.00    -0.233 NA
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 7