REMARK  Name = BDB046726
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.602  -1.767   2.501  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        0.160  -2.684   2.463  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   8
ATOM      3  C   LIG    1        3.752  -0.262  -3.144  0.00  0.00    +0.154 C 
ATOM      4  N   LIG    1        3.722   0.008  -1.736  0.00  0.00    -0.295 N 
ATOM      5  C   LIG    1        2.844  -0.576  -0.816  0.00  0.00    +0.070 A 
ATOM      6  C   LIG    1        3.131  -0.050   0.445  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1        2.429  -0.427   1.570  0.00  0.00    +0.052 A 
ATOM      8  C   LIG    1        1.404  -1.362   1.396  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1        1.115  -1.898   0.122  0.00  0.00    +0.026 A 
ATOM     10  N   LIG    1        4.187   0.858   0.302  0.00  0.00    -0.295 N 
ATOM     11  C   LIG    1        4.773   1.620   1.366  0.00  0.00    +0.154 C 
ATOM     12  C   LIG    1        1.842  -1.503  -1.007  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        4.570   0.911  -1.056  0.00  0.00    +0.330 A 
ATOM     14  O   LIG    1        5.453   1.597  -1.545  0.00  0.00    -0.246 OA
ENDBRANCH   1   8
BRANCH   1  15
ATOM     15  S   LIG    1       -0.390  -0.627   3.262  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1       -1.288  -1.383   4.110  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        0.429   0.439   3.798  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -1.347   0.027   1.913  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1       -2.496  -0.652   1.496  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1       -3.241  -0.146   0.428  0.00  0.00    -0.042 A 
ATOM     21  C   LIG    1       -4.509  -0.808  -0.042  0.00  0.00    +0.035 C 
ATOM     22  C   LIG    1       -4.588  -0.829  -1.570  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1       -4.141   0.468  -2.260  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1       -3.709   1.587  -1.311  0.00  0.00    +0.035 C 
ATOM     25  C   LIG    1       -2.845   1.049  -0.200  0.00  0.00    -0.044 A 
ATOM     26  C   LIG    1       -1.712   1.736   0.247  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1       -0.960   1.226   1.305  0.00  0.00    +0.029 A 
ENDBRANCH  15  18
ENDBRANCH   1  15
TORSDOF 3