REMARK  Name = BDB012122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.682  -1.509   0.916  0.00  0.00    -0.003 A 
ATOM      2  C   LIG    1        0.652  -1.093   0.903  0.00  0.00    -0.028 A 
ATOM      3  C   LIG    1        1.370  -0.600  -0.321  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1        1.257  -1.181   2.223  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        0.327  -1.564   3.168  0.00  0.00    +0.058 A 
ATOM      6  S   LIG    1       -1.188  -1.923   2.499  0.00  0.00    -0.100 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.637  -0.894   2.621  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        3.584  -1.322   1.727  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        3.301  -1.882   0.934  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        2.912  -0.359   3.689  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        5.000  -1.137   1.931  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.514  -0.177   0.902  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        5.784  -0.783  -0.443  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.513  -1.954  -0.694  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1        6.337   0.040  -1.391  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1        6.519  -0.393  -2.288  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1        6.612   1.369  -1.198  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        7.203   2.119  -2.351  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1        6.344   1.923  -0.006  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        5.782   1.135   1.083  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1        5.545   1.902   2.354  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  C   LIG    1       -1.641  -1.609  -0.278  0.00  0.00    +0.029 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.396  -0.273  -0.558  0.00  0.00    -0.003 C 
ATOM     24  C   LIG    1       -3.320   0.240   0.555  0.00  0.00    +0.005 C 
ATOM     25  C   LIG    1       -3.917   1.609   0.215  0.00  0.00    +0.019 C 
ATOM     26  C   LIG    1       -4.590   1.719  -1.167  0.00  0.00    +0.056 C 
ATOM     27  C   LIG    1       -3.746   1.038  -2.264  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -3.151  -0.319  -1.897  0.00  0.00    +0.005 C 
BRANCH  26  29
ATOM     29  N   LIG    1       -6.021   1.347  -1.260  0.00  0.00    -0.305 NA
ATOM     30  C   LIG    1       -6.885   2.426  -0.770  0.00  0.00    +0.104 C 
ATOM     31  C   LIG    1       -6.407   0.092  -0.628  0.00  0.00    +0.104 C 
ENDBRANCH  26  29
ENDBRANCH  22  23
BRANCH  22  33
ATOM     32  C   LIG    1       -3.744  -3.072   0.377  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1       -2.420  -2.945  -0.360  0.00  0.00    +0.005 C 
ENDBRANCH  22  33
ENDBRANCH   1  22
TORSDOF 7