REMARK  Name = BDB012080
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.005  -0.043  -0.501  0.00  0.00    +0.059 A 
ATOM      2  C   LIG    1       -0.998  -0.340   0.498  0.00  0.00    -0.009 A 
ATOM      3  C   LIG    1       -1.043   0.112   1.926  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1        0.026  -1.115  -0.049  0.00  0.00    +0.080 A 
ATOM      5  S   LIG    1       -0.261  -1.501  -1.695  0.00  0.00    -0.070 S 
ATOM      6  C   LIG    1       -1.677  -0.587  -1.723  0.00  0.00    +0.100 A 
ATOM      7 CL   LIG    1       -2.526  -0.448  -3.216  0.00  0.00    -0.074 Cl
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        1.254  -1.621   0.550  0.00  0.00    +0.251 C 
ATOM      9  N   LIG    1        1.886  -0.730   1.390  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        1.589   0.239   1.380  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        1.725  -2.731   0.315  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        3.204  -0.980   1.928  0.00  0.00    +0.145 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.236  -0.383   1.015  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        4.288   1.118   1.038  0.00  0.00    +0.254 A 
ATOM     15  O   LIG    1        3.499   1.783   1.704  0.00  0.00    -0.268 OA
ATOM     16  N   LIG    1        5.250   1.713   0.263  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1        5.267   2.725   0.291  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1        6.130   1.033  -0.541  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        7.100   1.849  -1.338  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        6.074  -0.306  -0.579  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        5.108  -1.046   0.223  0.00  0.00    -0.039 A 
ATOM     22  C   LIG    1        5.186  -2.540   0.064  0.00  0.00    +0.044 C 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1       -3.126   0.731  -0.296  0.00  0.00    -0.325 N 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.260   0.235   0.544  0.00  0.00    +0.078 C 
ATOM     25  C   LIG    1       -5.602   0.756  -0.001  0.00  0.00    +0.050 C 
ATOM     26  C   LIG    1       -6.066  -0.045  -1.206  0.00  0.00    +0.161 C 
ATOM     27  O   LIG    1       -6.197  -1.421  -0.857  0.00  0.00    -0.380 OA
ATOM     28  C   LIG    1       -4.938  -1.990  -0.507  0.00  0.00    +0.161 C 
ATOM     29  C   LIG    1       -4.347  -1.293   0.709  0.00  0.00    +0.050 C 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     30  C   LIG    1       -2.989   2.843  -1.570  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -2.877   2.190  -0.201  0.00  0.00    +0.102 C 
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 6