REMARK  Name = BDB012128
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.160  -0.332   0.515  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1       -1.042  -0.170   1.329  0.00  0.00    -0.009 A 
ATOM      3  C   LIG    1       -1.091   0.255   2.767  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1        0.207  -0.431   0.620  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -0.056  -0.744  -0.695  0.00  0.00    +0.092 A 
ATOM      6 CL   LIG    1        1.050  -1.177  -1.947  0.00  0.00    -0.075 Cl
ATOM      7  S   LIG    1       -1.693  -0.708  -1.097  0.00  0.00    -0.061 S 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        1.536  -0.397   1.237  0.00  0.00    +0.247 C 
ATOM      9  N   LIG    1        2.550   0.065   0.433  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        2.304   0.499  -0.448  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        1.719  -0.721   2.406  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        3.876   0.304   0.955  0.00  0.00    +0.145 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.855   0.286  -0.179  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        5.247   1.629  -0.716  0.00  0.00    +0.254 A 
ATOM     15  O   LIG    1        4.766   2.673  -0.285  0.00  0.00    -0.268 OA
ATOM     16  N   LIG    1        6.169   1.638  -1.732  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1        6.419   2.555  -2.080  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1        6.736   0.514  -2.279  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        7.720   0.716  -3.389  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        6.384  -0.689  -1.804  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        5.418  -0.817  -0.722  0.00  0.00    -0.039 A 
ATOM     22  C   LIG    1        5.113  -2.231  -0.308  0.00  0.00    +0.044 C 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1       -3.482  -0.240   0.875  0.00  0.00    -0.321 N 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.397   0.613   0.089  0.00  0.00    +0.078 C 
ATOM     25  C   LIG    1       -5.102   1.636   0.983  0.00  0.00    +0.050 C 
ATOM     26  C   LIG    1       -5.978   2.558   0.139  0.00  0.00    +0.161 C 
ATOM     27  O   LIG    1       -6.429   1.957  -1.078  0.00  0.00    -0.380 OA
ATOM     28  C   LIG    1       -6.705   0.569  -0.939  0.00  0.00    +0.161 C 
ATOM     29  C   LIG    1       -5.412  -0.207  -0.717  0.00  0.00    +0.050 C 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     30  C   LIG    1       -3.776  -2.579   1.665  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -4.013  -1.099   1.942  0.00  0.00    +0.102 C 
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 6