REMARK  Name = BDB001172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.039  -1.279  -1.972  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.183  -1.019  -0.897  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -1.057  -1.663  -0.835  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1       -1.457  -2.556  -1.832  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -0.614  -2.790  -2.918  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.628  -2.151  -2.990  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1        3.009  -0.415  -0.866  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        2.550  -0.770  -0.027  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        2.385  -0.641  -2.075  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1        2.827  -0.399  -3.191  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1        8.092   2.037   0.238  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1        6.753   1.425  -0.050  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1        5.970   0.906   0.986  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        4.725   0.300   0.726  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1        4.258   0.196  -0.605  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1        5.057   0.710  -1.634  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1        6.291   1.311  -1.361  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1        3.989  -0.190   1.929  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1        4.386  -0.123   3.078  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        2.784  -0.736   1.661  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1        2.445  -0.988   2.551  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1       -2.099  -1.355   0.572  0.00  0.00    +0.061 S 
ATOM     23  O   LIG    1       -3.265  -2.202   0.461  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -1.233  -1.415   1.732  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -2.564   0.257   0.335  0.00  0.00    -0.172 NA
ATOM     26  C   LIG    1       -3.103   0.937   1.541  0.00  0.00    +0.144 C 
ATOM     27  C   LIG    1       -4.610   1.002   1.631  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1       -5.424   0.700   0.526  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1       -6.819   0.782   0.648  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -7.401   1.186   1.848  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.597   1.505   2.939  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -4.814   0.233  -0.769  0.00  0.00    +0.052 C 
ATOM     33  C   LIG    1       -5.209   1.415   2.832  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1       -3.337   0.604  -0.884  0.00  0.00    +0.114 C 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6