REMARK  Name = BDB007512
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.337  -1.365  -0.469  0.00  0.00    +0.246 C 
ATOM      2  N   LIG    1       -2.203  -0.587  -0.381  0.00  0.00    -0.309 N 
ATOM      3  H   LIG    1       -2.275   0.412  -0.543  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -3.412  -2.495  -0.008  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -5.810  -0.835  -0.718  0.00  0.00    +0.117 A 
ATOM      6  C   LIG    1       -4.488  -0.731  -1.165  0.00  0.00    +0.063 A 
ATOM      7  C   LIG    1       -4.224  -0.017  -2.350  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -5.258   0.595  -3.061  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -6.569   0.498  -2.603  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -6.846  -0.215  -1.436  0.00  0.00    +0.029 A 
BRANCH   5  11
ATOM     11  S   LIG    1       -6.253  -1.680   0.768  0.00  0.00    +0.057 S 
ATOM     12  O   LIG    1       -7.448  -1.053   1.294  0.00  0.00    -0.153 OA
ATOM     13  O   LIG    1       -6.194  -3.103   0.547  0.00  0.00    -0.153 OA
BRANCH  11  14
ATOM     14  N   LIG    1       -5.064  -1.263   1.873  0.00  0.00    -0.203 NA
ATOM     15  H   LIG    1       -4.445  -2.070   2.002  0.00  0.00    +0.144 HD
ATOM     16  H   LIG    1       -5.486  -0.897   2.724  0.00  0.00    +0.144 HD
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   2  17
ATOM     17  C   LIG    1       -1.060  -1.000   0.414  0.00  0.00    +0.137 C 
BRANCH  17  18
ATOM     18  C   LIG    1        0.206  -0.261  -0.031  0.00  0.00    +0.145 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -0.012   1.157   0.085  0.00  0.00    -0.389 OA
ATOM     20  H   LIG    1        0.891   1.534   0.164  0.00  0.00    +0.210 HD
ENDBRANCH  18  19
BRANCH  18  21
ATOM     21  C   LIG    1        1.419  -0.657   0.834  0.00  0.00    +0.117 C 
BRANCH  21  22
ATOM     22  N   LIG    1        2.588   0.205   0.543  0.00  0.00    -0.295 NA
ATOM     23  C   LIG    1        3.572   0.097   1.645  0.00  0.00    +0.120 C 
ATOM     24  C   LIG    1        4.872   0.824   1.373  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        5.261   1.144   0.061  0.00  0.00    -0.042 A 
ATOM     26  C   LIG    1        6.481   1.794  -0.167  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1        7.326   2.096   0.900  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        6.956   1.760   2.200  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        4.333   0.849  -1.089  0.00  0.00    +0.051 C 
ATOM     30  C   LIG    1        5.736   1.125   2.436  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1        3.248  -0.173  -0.722  0.00  0.00    +0.089 C 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH   2  17
TORSDOF 8