REMARK  Name = BDB046749
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.532   0.765   1.424  0.00  0.00    +0.153 A 
ATOM      2  C   LIG    1       -0.699   1.077   2.065  0.00  0.00    +0.092 A 
ATOM      3  C   LIG    1       -1.371   2.270   1.783  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -0.797   3.111   0.854  0.00  0.00    +0.072 A 
ATOM      5  N   LIG    1       -1.236   4.348   0.367  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -0.302   4.831  -0.578  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1        0.722   3.860  -0.645  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        1.873   3.920  -1.503  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -0.367   5.871  -1.212  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -2.441   5.014   0.765  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1        0.414   2.808   0.227  0.00  0.00    +0.073 A 
ATOM     12  C   LIG    1        1.109   1.650   0.501  0.00  0.00    +0.076 A 
ENDROOT
BRANCH   2  13
ATOM     13  N   LIG    1       -1.229   0.158   3.027  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1       -0.567  -0.531   3.387  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -2.745  -0.536   2.771  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1       -3.738   0.510   2.656  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -2.879  -1.590   3.756  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -2.569  -1.308   1.178  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1       -2.055  -2.608   1.097  0.00  0.00    +0.029 A 
ATOM     20  C   LIG    1       -1.944  -3.229  -0.150  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1       -2.340  -2.556  -1.315  0.00  0.00    -0.050 A 
ATOM     22  C   LIG    1       -2.252  -3.238  -2.650  0.00  0.00    +0.044 C 
ATOM     23  C   LIG    1       -2.879  -1.263  -1.215  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -2.998  -0.637   0.028  0.00  0.00    +0.029 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   2  13
BRANCH   1  25
ATOM     25  O   LIG    1        1.143  -0.413   1.819  0.00  0.00    -0.454 OA
BRANCH  25  29
ATOM     26  C   LIG    1        3.599  -2.469  -0.843  0.00  0.00    +0.120 A 
ATOM     27  C   LIG    1        4.067  -2.059   0.409  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1        3.234  -1.370   1.288  0.00  0.00    +0.050 A 
ATOM     29  C   LIG    1        1.931  -1.070   0.906  0.00  0.00    +0.129 A 
ATOM     30  C   LIG    1        1.444  -1.493  -0.332  0.00  0.00    +0.050 A 
ATOM     31  C   LIG    1        2.282  -2.187  -1.209  0.00  0.00    +0.049 A 
BRANCH  26  33
ATOM     32  C   LIG    1        4.099  -3.581  -2.879  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        4.523  -3.129  -1.600  0.00  0.00    -0.495 OA
ENDBRANCH  26  33
ENDBRANCH  25  29
ENDBRANCH   1  25
TORSDOF 6