REMARK  Name = BDB002971
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.880   1.290   0.406  0.00  0.00    -0.020 C 
ATOM      2  C   LIG    1       -4.875   0.406   0.155  0.00  0.00    -0.013 C 
ATOM      3  C   LIG    1       -4.878  -0.490  -1.030  0.00  0.00    -0.002 A 
ATOM      4  C   LIG    1       -6.024  -0.526  -1.850  0.00  0.00    +0.021 A 
ATOM      5  C   LIG    1       -6.049  -1.353  -2.980  0.00  0.00    +0.017 A 
ATOM      6  C   LIG    1       -4.957  -2.169  -3.281  0.00  0.00    +0.021 A 
ATOM      7  C   LIG    1       -3.849  -2.172  -2.440  0.00  0.00    +0.042 A 
ATOM      8 CL   LIG    1       -2.507  -3.191  -2.787  0.00  0.00    -0.084 Cl
ATOM      9  S   LIG    1       -7.482   0.446  -1.469  0.00  0.00    -0.088 S 
ATOM     10  C   LIG    1       -7.358   0.545   0.319  0.00  0.00    +0.020 A 
ATOM     11  C   LIG    1       -8.537   0.659   1.063  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1       -8.487   0.718   2.457  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -7.260   0.659   3.115  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -6.077   0.555   2.381  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1       -3.809  -1.352  -1.313  0.00  0.00    +0.029 A 
ATOM     16  C   LIG    1       -6.112   0.515   0.979  0.00  0.00    -0.004 A 
ENDROOT
BRANCH   1  17
ATOM     17  C   LIG    1       -2.643   1.569  -0.416  0.00  0.00    +0.010 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.353   0.972   0.173  0.00  0.00    -0.072 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -0.502   1.938   1.032  0.00  0.00    +0.376 N 
ATOM     20  C   LIG    1       -1.341   2.577   2.142  0.00  0.00    -0.092 C 
ATOM     21  C   LIG    1        0.096   3.054   0.176  0.00  0.00    -0.092 C 
BRANCH  19  22
ATOM     22  C   LIG    1        0.631   1.147   1.744  0.00  0.00    -0.076 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.592   0.439   0.785  0.00  0.00    -0.018 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.695  -0.281   1.571  0.00  0.00    -0.002 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.628  -1.117   0.689  0.00  0.00    -0.000 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.498  -0.273  -0.246  0.00  0.00    -0.000 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.428  -1.108  -1.134  0.00  0.00    -0.000 C 
BRANCH  27  28
ATOM     28  C   LIG    1        6.548  -1.806  -0.357  0.00  0.00    -0.000 C 
BRANCH  28  29
ATOM     29  C   LIG    1        7.473  -2.646  -1.245  0.00  0.00    -0.000 C 
BRANCH  29  31
ATOM     30  C   LIG    1        9.129  -0.779  -1.787  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1        8.233  -1.881  -2.331  0.00  0.00    -0.003 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 12