REMARK  Name = BDB012248
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.549  -1.432   0.936  0.00  0.00    -0.312 N 
ATOM      2  H   LIG    1        0.929  -0.690   0.363  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        1.397  -2.066   1.817  0.00  0.00    +0.214 C 
ATOM      4  O   LIG    1        1.024  -2.876   2.660  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -3.143   0.378   0.433  0.00  0.00    +0.174 C 
ATOM      6  C   LIG    1       -2.968  -0.962  -0.302  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1       -1.506  -1.379  -0.391  0.00  0.00    +0.026 C 
ATOM      8  C   LIG    1       -0.897  -1.598   1.003  0.00  0.00    +0.073 C 
ATOM      9  C   LIG    1       -1.511  -0.673   2.070  0.00  0.00    +0.026 C 
ATOM     10  C   LIG    1       -2.023   0.630   1.460  0.00  0.00    +0.046 C 
BRANCH   5  11
ATOM     11  O   LIG    1       -4.380   0.361   1.161  0.00  0.00    -0.489 OA
BRANCH  11  16
ATOM     12  C   LIG    1       -8.092   1.305  -0.497  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -7.936   0.988   0.854  0.00  0.00    +0.062 A 
ATOM     14 CL   LIG    1       -9.271   0.960   1.951  0.00  0.00    -0.082 Cl
ATOM     15  C   LIG    1       -6.669   0.679   1.359  0.00  0.00    +0.067 A 
ATOM     16  C   LIG    1       -5.545   0.684   0.528  0.00  0.00    +0.122 A 
ATOM     17  C   LIG    1       -5.698   0.998  -0.821  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1       -6.965   1.307  -1.331  0.00  0.00    +0.024 A 
BRANCH  12  20
ATOM     19  N   LIG    1      -10.386   1.896  -1.553  0.00  0.00    -0.191 NA
ATOM     20  C   LIG    1       -9.370   1.629  -1.061  0.00  0.00    +0.101 C 
ENDBRANCH  12  20
ENDBRANCH  11  16
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  21
ATOM     21  C   LIG    1        2.855  -1.706   1.644  0.00  0.00    +0.107 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.547  -2.632   0.652  0.00  0.00    +0.086 C 
BRANCH  22  23
ATOM     23  S   LIG    1        3.183  -2.252  -1.095  0.00  0.00    -0.087 S 
BRANCH  23  24
ATOM     24  C   LIG    1        4.304  -0.962  -1.399  0.00  0.00    +0.170 A 
ATOM     25  N   LIG    1        4.561  -0.806  -2.724  0.00  0.00    -0.301 N 
ATOM     26  H   LIG    1        4.121  -1.423  -3.390  0.00  0.00    +0.171 HD
ATOM     27  C   LIG    1        5.410   0.152  -3.209  0.00  0.00    +0.260 A 
ATOM     28  O   LIG    1        5.636   0.284  -4.406  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1        6.033   1.019  -2.192  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1        5.702   0.782  -0.853  0.00  0.00    +0.079 A 
ATOM     31  C   LIG    1        6.279   1.588   0.130  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1        7.167   2.609  -0.221  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        7.487   2.834  -1.562  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        6.920   2.037  -2.555  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1        4.811  -0.235  -0.464  0.00  0.00    -0.223 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 8