REMARK  Name = BDB002229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.508  -1.083   0.770  0.00  0.00    +0.076 S 
ATOM      2  O   LIG    1       -0.889  -1.920  -0.347  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.660  -1.572   2.127  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        3.936  -0.081   0.231  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        3.382  -0.195   1.514  0.00  0.00    +0.025 A 
ATOM      6  C   LIG    1        2.027  -0.494   1.684  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1        1.214  -0.672   0.563  0.00  0.00    +0.109 A 
ATOM      8  C   LIG    1        1.758  -0.588  -0.719  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1        3.115  -0.284  -0.881  0.00  0.00    +0.025 A 
BRANCH   4  12
ATOM     10  C   LIG    1        7.511   0.713  -0.682  0.00  0.00    +0.109 C 
ATOM     11  C   LIG    1        6.065   0.413  -0.994  0.00  0.00    +0.214 C 
ATOM     12  N   LIG    1        5.311   0.223   0.151  0.00  0.00    -0.286 N 
ATOM     13  H   LIG    1        5.795   0.325   1.033  0.00  0.00    +0.155 HD
ATOM     14  O   LIG    1        5.667   0.386  -2.152  0.00  0.00    -0.276 OA
ENDBRANCH   4  12
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  N   LIG    1       -1.239   0.408   0.682  0.00  0.00    -0.179 N 
ATOM     16  C   LIG    1       -1.671   1.154  -0.413  0.00  0.00    +0.172 C 
ATOM     17  N   LIG    1       -2.073   2.355  -0.141  0.00  0.00    -0.261 NA
ATOM     18  C   LIG    1       -1.975   2.487   1.339  0.00  0.00    +0.165 C 
ATOM     19  C   LIG    1       -1.212   1.268   1.863  0.00  0.00    +0.157 C 
BRANCH  16  20
ATOM     20  S   LIG    1       -1.667   0.553  -2.023  0.00  0.00    -0.085 S 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.448   0.653  -2.353  0.00  0.00    +0.113 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.289  -0.088  -1.350  0.00  0.00    -0.019 A 
ATOM     23  C   LIG    1       -5.135   0.599  -0.483  0.00  0.00    +0.115 A 
ATOM     24  N   LIG    1       -5.895   0.007   0.466  0.00  0.00    -0.263 NA
ATOM     25  C   LIG    1       -5.812  -1.337   0.557  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1       -5.006  -2.116  -0.256  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -4.237  -1.479  -1.225  0.00  0.00    +0.007 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  16  20
ENDBRANCH   1  15
TORSDOF 6