REMARK  Name = BDB008989
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.633   1.549  -0.017  0.00  0.00    +0.048 A 
ATOM      2  C   LIG    1        0.322   2.011  -0.136  0.00  0.00    +0.028 A 
ATOM      3  C   LIG    1       -0.443   2.275   1.010  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1        0.156   2.125   2.271  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1        1.473   1.676   2.384  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        2.208   1.374   1.239  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        2.353   1.169  -1.182  0.00  0.00    -0.216 N 
ATOM      8  H   LIG    1        2.329   1.815  -1.971  0.00  0.00    +0.174 HD
BRANCH   7   9
ATOM      9  S   LIG    1        2.150  -0.422  -1.730  0.00  0.00    +0.072 S 
ATOM     10  O   LIG    1        0.804  -0.871  -1.443  0.00  0.00    -0.150 OA
ATOM     11  O   LIG    1        2.679  -0.456  -3.076  0.00  0.00    -0.150 OA
BRANCH   9  15
ATOM     12  C   LIG    1        5.064  -2.778   0.881  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1        3.689  -2.826   1.148  0.00  0.00    +0.021 A 
ATOM     14  C   LIG    1        2.794  -2.104   0.354  0.00  0.00    +0.030 A 
ATOM     15  C   LIG    1        3.282  -1.328  -0.701  0.00  0.00    +0.109 A 
ATOM     16  C   LIG    1        4.651  -1.284  -0.984  0.00  0.00    +0.030 A 
ATOM     17  C   LIG    1        5.542  -2.007  -0.187  0.00  0.00    +0.021 A 
BRANCH  12  19
ATOM     18  N   LIG    1        6.721  -4.112   2.367  0.00  0.00    -0.191 NA
ATOM     19  C   LIG    1        5.980  -3.518   1.700  0.00  0.00    +0.099 C 
ENDBRANCH  12  19
ENDBRANCH   9  15
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   3  20
ATOM     20  C   LIG    1       -1.878   2.742   0.912  0.00  0.00    +0.092 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.671   2.115  -0.232  0.00  0.00    +0.069 A 
ATOM     22  C   LIG    1       -3.004   0.656  -0.196  0.00  0.00    -0.016 A 
ATOM     23  C   LIG    1       -2.612  -0.200   0.976  0.00  0.00    +0.037 C 
ATOM     24  C   LIG    1       -3.318  -1.560   0.994  0.00  0.00    +0.005 C 
ATOM     25  C   LIG    1       -3.318  -2.192  -0.392  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -4.027  -1.291  -1.405  0.00  0.00    +0.041 C 
ATOM     27  C   LIG    1       -3.660   0.161  -1.260  0.00  0.00    +0.023 A 
ATOM     28  C   LIG    1       -4.056   1.057  -2.374  0.00  0.00    +0.268 A 
ATOM     29  O   LIG    1       -4.682   0.646  -3.346  0.00  0.00    -0.266 OA
ATOM     30  N   LIG    1       -3.691   2.369  -2.246  0.00  0.00    -0.243 N 
ATOM     31  H   LIG    1       -3.952   2.997  -2.998  0.00  0.00    +0.192 HD
ATOM     32  N   LIG    1       -3.003   2.911  -1.206  0.00  0.00    -0.175 NA
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 6