REMARK  Name = BDB031672
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.335  -0.187  -0.686  0.00  0.00    +0.125 A 
ATOM      2  N   LIG    1       -2.370   0.753  -0.969  0.00  0.00    -0.349 N 
ATOM      3  H   LIG    1       -2.568   1.731  -1.136  0.00  0.00    +0.166 HD
ATOM      4  C   LIG    1       -1.118   0.185  -0.987  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1       -1.282  -1.171  -0.710  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -0.145  -2.001  -0.667  0.00  0.00    +0.034 A 
ATOM      7  C   LIG    1        1.112  -1.438  -0.908  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        1.251  -0.077  -1.176  0.00  0.00    +0.026 A 
ATOM      9  C   LIG    1        0.134   0.763  -1.224  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -2.673  -1.392  -0.520  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -4.748   0.084  -0.591  0.00  0.00    +0.356 C 
ATOM     12  O   LIG    1       -5.615  -0.743  -0.343  0.00  0.00    -0.243 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -4.969   1.411  -0.820  0.00  0.00    -0.460 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -6.723   2.165   0.670  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1       -6.341   1.828  -0.759  0.00  0.00    +0.229 C 
ENDBRANCH  13  15
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   7  16
ATOM     16  N   LIG    1        2.276  -2.253  -0.842  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1        2.259  -3.126  -1.368  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.989  -2.489   0.673  0.00  0.00    +0.072 S 
ATOM     19  O   LIG    1        3.957  -3.552   0.500  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        1.964  -2.574   1.690  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.905  -0.986   0.906  0.00  0.00    +0.110 A 
ATOM     22  C   LIG    1        5.132  -0.824   0.252  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1        5.863   0.351   0.448  0.00  0.00    +0.054 A 
ATOM     24  C   LIG    1        5.367   1.347   1.300  0.00  0.00    +0.019 A 
ATOM     25  C   LIG    1        4.146   1.171   1.958  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        3.414   0.000   1.766  0.00  0.00    +0.029 A 
BRANCH  23  27
ATOM     27  C   LIG    1        7.116   0.540  -0.222  0.00  0.00    +0.099 C 
ATOM     28  N   LIG    1        8.127   0.700  -0.769  0.00  0.00    -0.191 NA
ENDBRANCH  23  27
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   7  16
TORSDOF 7