REMARK  Name = BDB050672
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.935   0.727   1.623  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1        0.277   0.152   1.619  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        1.257   0.796   0.969  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        1.056   2.014   0.363  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1       -0.219   2.507   0.447  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.624   4.015  -0.266  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -1.240   1.898   1.061  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        2.521   0.186   0.978  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1        2.417  -0.703   1.466  0.00  0.00    +0.154 HD
BRANCH   8  10
ATOM     10  C   LIG    1        3.420   0.040  -0.110  0.00  0.00    +0.036 A 
ATOM     11  C   LIG    1        4.799  -0.156   0.145  0.00  0.00    -0.026 A 
ATOM     12  C   LIG    1        5.314  -0.138   1.565  0.00  0.00    +0.046 C 
ATOM     13  C   LIG    1        5.681  -0.411  -0.932  0.00  0.00    -0.046 A 
ATOM     14  C   LIG    1        7.153  -0.643  -0.717  0.00  0.00    +0.044 C 
ATOM     15  C   LIG    1        5.183  -0.431  -2.244  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        3.828  -0.241  -2.491  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        2.951  -0.023  -1.432  0.00  0.00    +0.023 A 
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  18
ATOM     18  S   LIG    1       -2.248  -0.174   2.399  0.00  0.00    -0.071 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.317  -0.392   0.923  0.00  0.00    +0.162 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.556  -1.205  -0.114  0.00  0.00    +0.318 C 
ATOM     21  O   LIG    1       -1.902  -0.747  -1.040  0.00  0.00    -0.250 OA
BRANCH  20  22
ATOM     22  O   LIG    1       -2.597  -2.539   0.078  0.00  0.00    -0.480 OA
ATOM     23  H   LIG    1       -2.014  -2.902  -0.622  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  19  20
BRANCH  19  24
ATOM     24  C   LIG    1       -4.646  -1.037   1.352  0.00  0.00    +0.026 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.683  -1.123   0.220  0.00  0.00    +0.001 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -6.099   1.391  -0.076  0.00  0.00    +0.004 C 
ATOM     27  C   LIG    1       -6.699   0.023   0.197  0.00  0.00    -0.003 C 
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  19  24
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 9