REMARK  Name = BDB044949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.598  -1.687   2.407  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1        1.334  -1.637   1.960  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        0.651  -2.790   1.857  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        1.235  -3.994   2.178  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1        2.534  -3.929   2.611  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        3.383  -5.358   3.038  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1        3.243  -2.804   2.744  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1       -0.690  -2.811   1.401  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1       -1.264  -3.353   2.039  0.00  0.00    +0.154 HD
BRANCH   8  10
ATOM     10  C   LIG    1       -1.426  -1.767   0.801  0.00  0.00    +0.032 A 
ATOM     11  C   LIG    1       -0.836  -0.790  -0.004  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1       -1.607   0.203  -0.622  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1       -2.998   0.238  -0.471  0.00  0.00    +0.031 A 
ATOM     14  C   LIG    1       -3.594  -0.764   0.297  0.00  0.00    +0.025 A 
ATOM     15  C   LIG    1       -2.822  -1.755   0.918  0.00  0.00    +0.025 A 
BRANCH  13  16
ATOM     16  N   LIG    1       -3.731   1.232  -1.141  0.00  0.00    -0.314 N 
ATOM     17  H   LIG    1       -3.210   2.085  -1.308  0.00  0.00    +0.152 HD
BRANCH  16  18
ATOM     18  C   LIG    1       -5.061   1.278  -1.594  0.00  0.00    +0.031 A 
ATOM     19  C   LIG    1       -5.707   2.520  -1.678  0.00  0.00    +0.023 A 
ATOM     20  C   LIG    1       -7.040   2.614  -2.086  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -7.751   1.463  -2.414  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -7.127   0.221  -2.332  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -5.794   0.132  -1.921  0.00  0.00    +0.023 A 
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  24
ATOM     24  S   LIG    1        3.486  -0.168   2.613  0.00  0.00    -0.071 S 
BRANCH  24  25
ATOM     25  C   LIG    1        2.838   0.788   1.188  0.00  0.00    +0.162 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.158   2.268   1.354  0.00  0.00    +0.318 C 
ATOM     27  O   LIG    1        3.809   2.819   2.226  0.00  0.00    -0.250 OA
BRANCH  26  28
ATOM     28  O   LIG    1        2.579   3.029   0.397  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1        2.845   3.941   0.643  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
BRANCH  25  30
ATOM     30  C   LIG    1        3.283   0.241  -0.183  0.00  0.00    +0.026 C 
BRANCH  30  31
ATOM     31  C   LIG    1        4.775  -0.041  -0.421  0.00  0.00    +0.001 C 
BRANCH  31  33
ATOM     32  C   LIG    1        6.588   1.361   0.682  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1        5.667   1.200  -0.517  0.00  0.00    -0.003 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 11