REMARK  Name = BDB015613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.292  -0.829  -1.122  0.00  0.00    +0.326 A 
ATOM      2  N   LIG    1       -0.544   0.034  -0.530  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1        0.003   0.938   0.307  0.00  0.00    +0.084 A 
ATOM      4  C   LIG    1        1.358   0.976   0.601  0.00  0.00    +0.017 A 
ATOM      5  C   LIG    1        1.962   1.960   1.551  0.00  0.00    +0.049 C 
ATOM      6  C   LIG    1        2.105   0.038  -0.089  0.00  0.00    +0.148 A 
ATOM      7  N   LIG    1        1.611  -0.881  -0.924  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -0.970   1.889   0.886  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -1.920   1.406   1.706  0.00  0.00    +0.098 A 
ATOM     10  N   LIG    1       -2.864   2.228   2.299  0.00  0.00    -0.317 N 
ATOM     11  C   LIG    1       -3.850   1.620   3.179  0.00  0.00    +0.152 C 
ATOM     12  C   LIG    1       -2.899   3.606   2.085  0.00  0.00    +0.254 A 
ATOM     13  O   LIG    1       -3.710   4.367   2.607  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -1.860   4.149   1.148  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -1.903   5.618   0.874  0.00  0.00    +0.049 C 
ATOM     16  C   LIG    1       -0.966   3.311   0.597  0.00  0.00    +0.020 A 
ENDBRANCH   3   8
BRANCH   6  17
ATOM     17  N   LIG    1        3.505  -0.084   0.077  0.00  0.00    -0.203 N 
ATOM     18  H   LIG    1        4.026   0.769   0.267  0.00  0.00    +0.175 HD
BRANCH  17  19
ATOM     19  S   LIG    1        4.004  -1.314   1.104  0.00  0.00    +0.047 S 
ATOM     20  O   LIG    1        5.337  -0.924   1.522  0.00  0.00    -0.155 OA
ATOM     21  O   LIG    1        2.972  -1.545   2.092  0.00  0.00    -0.155 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.143  -2.749   0.011  0.00  0.00    +0.145 C 
ATOM     23  C   LIG    1        5.034  -2.459  -1.191  0.00  0.00    +0.033 C 
ATOM     24  C   LIG    1        4.673  -3.943   0.801  0.00  0.00    +0.033 C 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   6  17
BRANCH   1  25
ATOM     25  O   LIG    1       -0.213  -1.815  -1.960  0.00  0.00    -0.420 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -2.309  -3.566  -1.158  0.00  0.00    +0.047 C 
ATOM     27  C   LIG    1       -2.519  -2.441  -2.129  0.00  0.00    -0.005 A 
ATOM     28  C   LIG    1       -1.466  -1.582  -2.477  0.00  0.00    +0.170 A 
ATOM     29  C   LIG    1       -1.673  -0.548  -3.395  0.00  0.00    +0.166 A 
ATOM     30  F   LIG    1       -0.656   0.244  -3.765  0.00  0.00    -0.202 F 
ATOM     31  C   LIG    1       -2.931  -0.331  -3.946  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -3.991  -1.161  -3.588  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -3.786  -2.211  -2.686  0.00  0.00    +0.007 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 6