REMARK  Name = BDB006887
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.416   0.153   1.717  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.027   1.026   0.710  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.297   1.399   0.411  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.326   2.248  -0.702  0.00  0.00    -0.019 A 
ATOM      5  C   LIG    1        2.528   2.742  -1.198  0.00  0.00    +0.008 A 
ATOM      6  C   LIG    1        3.715   2.372  -0.566  0.00  0.00    +0.029 A 
ATOM      7  C   LIG    1        3.678   1.522   0.553  0.00  0.00    +0.107 A 
ATOM      8  C   LIG    1       -0.068   2.545  -1.202  0.00  0.00    +0.008 C 
ATOM      9  C   LIG    1       -0.234   2.223  -2.690  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1       -0.443   4.006  -0.926  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.466   1.043   1.063  0.00  0.00    +0.052 A 
ATOM     12  C   LIG    1       -0.913   1.585  -0.328  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1        0.365  -0.432   2.472  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  14
ATOM     14  S   LIG    1        5.195   1.089   1.367  0.00  0.00    +0.059 S 
ATOM     15  O   LIG    1        4.924   0.826   2.761  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1        6.203   2.045   0.960  0.00  0.00    -0.153 OA
BRANCH  14  17
ATOM     17  N   LIG    1        5.598  -0.347   0.610  0.00  0.00    -0.187 NA
ATOM     18  H   LIG    1        6.520  -0.351   0.178  0.00  0.00    +0.148 HD
BRANCH  17  19
ATOM     19  C   LIG    1        4.988  -1.612   1.032  0.00  0.00    +0.070 C 
ATOM     20  C   LIG    1        4.702  -2.442  -0.215  0.00  0.00    +0.025 C 
ATOM     21  C   LIG    1        5.944  -2.343   1.966  0.00  0.00    +0.025 C 
ENDBRANCH  17  19
ENDBRANCH  14  17
ENDBRANCH   7  14
BRANCH   1  22
ATOM     22  C   LIG    1       -1.929  -0.056   1.907  0.00  0.00    +0.181 C 
BRANCH  22  24
ATOM     23  C   LIG    1       -4.035  -0.732   0.834  0.00  0.00    +0.097 C 
ATOM     24  N   LIG    1       -2.544  -0.751   0.762  0.00  0.00    -0.286 NA
ATOM     25  C   LIG    1       -2.049  -2.133   0.619  0.00  0.00    +0.103 C 
ATOM     26  C   LIG    1       -2.576  -2.786  -0.693  0.00  0.00    +0.065 C 
ATOM     27  C   LIG    1       -2.478  -4.309  -0.617  0.00  0.00    +0.025 C 
ATOM     28  N   LIG    1       -3.955  -2.396  -1.072  0.00  0.00    -0.311 NA
ATOM     29  H   LIG    1       -3.861  -1.544  -1.640  0.00  0.00    +0.122 HD
ATOM     30  C   LIG    1       -4.692  -1.961   0.126  0.00  0.00    +0.102 C 
BRANCH  23  31
ATOM     31  C   LIG    1       -4.582   0.583   0.218  0.00  0.00    +0.179 C 
BRANCH  31  33
ATOM     32  C   LIG    1       -4.741   1.887  -1.745  0.00  0.00    +0.194 C 
ATOM     33  O   LIG    1       -4.236   0.691  -1.168  0.00  0.00    -0.381 OA
ENDBRANCH  31  33
ENDBRANCH  23  31
ENDBRANCH  22  24
ENDBRANCH   1  22
TORSDOF 7