REMARK  Name = BDB003822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.687  -0.595   0.097  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        0.706   0.548  -0.708  0.00  0.00    +0.029 A 
ATOM      3  C   LIG    1       -0.303   1.503  -0.570  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -1.328   1.322   0.372  0.00  0.00    -0.030 A 
ATOM      5  C   LIG    1       -1.337   0.161   1.162  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -0.334  -0.800   1.027  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        1.974  -1.801  -0.098  0.00  0.00    +0.061 S 
ATOM      8  O   LIG    1        1.778  -2.856   0.874  0.00  0.00    -0.153 OA
ATOM      9  O   LIG    1        2.070  -2.089  -1.512  0.00  0.00    -0.153 OA
BRANCH   7  11
ATOM     10  C   LIG    1        3.392  -0.588   1.827  0.00  0.00    +0.132 C 
ATOM     11  N   LIG    1        3.384  -0.928   0.381  0.00  0.00    -0.168 NA
BRANCH  11  12
ATOM     12  C   LIG    1        4.659  -1.548  -0.149  0.00  0.00    +0.165 C 
ATOM     13  C   LIG    1        5.839  -1.609   0.819  0.00  0.00    +0.238 C 
ATOM     14  O   LIG    1        6.190  -2.663   1.353  0.00  0.00    -0.274 OA
ATOM     15  N   LIG    1        6.436  -0.437   1.211  0.00  0.00    -0.255 N 
ATOM     16  H   LIG    1        6.970  -0.649   2.050  0.00  0.00    +0.158 HD
ATOM     17  C   LIG    1        7.334   0.224   0.424  0.00  0.00    +0.219 C 
ATOM     18  O   LIG    1        8.452   0.468   0.881  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1        6.984   0.606  -0.991  0.00  0.00    +0.096 C 
ATOM     20  C   LIG    1        5.511   0.556  -1.353  0.00  0.00    +0.011 C 
ATOM     21  C   LIG    1        5.019  -0.882  -1.482  0.00  0.00    +0.030 C 
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   7
BRANCH   4  22
ATOM     22  C   LIG    1       -2.435   2.337   0.507  0.00  0.00    +0.142 C 
BRANCH  22  23
ATOM     23  N   LIG    1       -3.601   1.928  -0.230  0.00  0.00    -0.277 N 
ATOM     24  H   LIG    1       -3.570   1.884  -1.238  0.00  0.00    +0.152 HD
ATOM     25  C   LIG    1       -4.646   1.282   0.353  0.00  0.00    +0.401 C 
ATOM     26  O   LIG    1       -4.774   1.094   1.552  0.00  0.00    -0.226 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -5.498   0.878  -0.616  0.00  0.00    -0.445 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -6.700   0.137  -0.284  0.00  0.00    +0.107 C 
ATOM     29  C   LIG    1       -7.649   0.972   0.583  0.00  0.00    +0.055 C 
ATOM     30  C   LIG    1       -7.379  -0.130  -1.637  0.00  0.00    +0.055 C 
ATOM     31  C   LIG    1       -6.363  -1.208   0.367  0.00  0.00    +0.055 C 
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 7