REMARK  Name = BDB037172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.804   0.362   1.613  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1       -0.575  -0.146   0.758  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.184   0.424   2.605  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1        0.025   0.878   3.726  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.494  -0.136   2.146  0.00  0.00    +0.131 A 
ATOM      6  N   LIG    1        1.508  -0.682   0.896  0.00  0.00    -0.208 NA
ATOM      7  C   LIG    1        2.687  -1.183   0.469  0.00  0.00    +0.220 A 
ATOM      8  C   LIG    1        3.854  -1.182   1.230  0.00  0.00    +0.035 A 
ATOM      9  C   LIG    1        3.798  -0.606   2.507  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        2.602  -0.077   2.978  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  O   LIG    1        2.758  -1.735  -0.795  0.00  0.00    -0.479 OA
ATOM     12  C   LIG    1        1.521  -1.716  -1.501  0.00  0.00    +0.279 C 
ENDBRANCH   7  11
BRANCH   8  13
ATOM     13  C   LIG    1        5.149  -1.733   0.699  0.00  0.00    +0.184 C 
BRANCH  13  14
ATOM     14  N   LIG    1        5.966  -0.680   0.113  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        6.870  -0.026   0.874  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.430   0.839   0.024  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.901   0.734  -1.276  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        5.959  -0.264  -1.189  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.389   0.779   1.844  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.420   2.201   2.115  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.002  -0.188   2.729  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -2.769  -0.574  -0.547  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -3.134   0.520   0.250  0.00  0.00    +0.153 A 
ATOM     24  C   LIG    1       -4.100   1.397  -0.239  0.00  0.00    -0.014 A 
ATOM     25  C   LIG    1       -4.691   2.625   0.392  0.00  0.00    +0.038 C 
ATOM     26  C   LIG    1       -5.947   2.842  -0.462  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -5.625   2.294  -1.855  0.00  0.00    +0.036 C 
ATOM     28  C   LIG    1       -4.650   1.208  -1.518  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1       -4.257   0.156  -2.327  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1       -3.311  -0.742  -1.834  0.00  0.00    +0.048 A 
BRANCH  22  32
ATOM     31  C   LIG    1       -2.431  -2.681   0.312  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -1.814  -1.467  -0.133  0.00  0.00    -0.493 OA
ENDBRANCH  22  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7