REMARK  Name = BDB046688
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.889  -2.050   1.518  0.00  0.00    -0.314 N 
ATOM      2  C   LIG    1       -1.486  -2.087   1.644  0.00  0.00    +0.260 A 
ATOM      3  O   LIG    1       -0.887  -2.784   2.458  0.00  0.00    -0.267 OA
ATOM      4  C   LIG    1       -0.771  -1.218   0.713  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1       -1.476  -0.437  -0.182  0.00  0.00    +0.034 A 
ATOM      6  S   LIG    1       -0.432   0.488  -1.164  0.00  0.00    -0.085 S 
ATOM      7  C   LIG    1        0.975  -0.141  -0.408  0.00  0.00    +0.053 A 
ATOM      8  C   LIG    1       -2.902  -0.412  -0.263  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        0.641  -1.042   0.586  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1       -3.545  -1.225   0.602  0.00  0.00    +0.098 A 
ENDROOT
BRANCH   8  11
ATOM     11  C   LIG    1       -3.720   0.409  -1.172  0.00  0.00    -0.015 A 
ATOM     12  C   LIG    1       -4.091   1.709  -0.805  0.00  0.00    +0.021 A 
ATOM     13  C   LIG    1       -4.873   2.502  -1.663  0.00  0.00    +0.055 A 
ATOM     14  C   LIG    1       -5.288   1.965  -2.891  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1       -4.920   0.671  -3.260  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -4.138  -0.105  -2.405  0.00  0.00    +0.008 A 
BRANCH  13  17
ATOM     17  C   LIG    1       -5.280   3.893  -1.246  0.00  0.00    +0.417 C 
ATOM     18  F   LIG    1       -5.663   4.680  -2.290  0.00  0.00    -0.166 F 
ATOM     19  F   LIG    1       -6.330   3.884  -0.380  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1       -4.282   4.571  -0.616  0.00  0.00    -0.166 F 
ENDBRANCH  13  17
ENDBRANCH   8  11
BRANCH   7  21
ATOM     21  C   LIG    1        2.312   0.286  -0.830  0.00  0.00    +0.125 C 
ATOM     22  N   LIG    1        2.427   1.256  -1.685  0.00  0.00    -0.285 NA
ATOM     23  H   LIG    1        1.494   1.596  -1.944  0.00  0.00    +0.188 HD
BRANCH  21  24
ATOM     24  N   LIG    1        3.453  -0.323  -0.342  0.00  0.00    -0.326 N 
ATOM     25  H   LIG    1        3.284  -1.284  -0.064  0.00  0.00    +0.148 HD
BRANCH  24  26
ATOM     26  C   LIG    1        4.778  -0.087  -0.915  0.00  0.00    +0.075 C 
ATOM     27  C   LIG    1        5.732  -1.205  -0.455  0.00  0.00    +0.045 C 
ATOM     28  C   LIG    1        5.956  -1.235   1.052  0.00  0.00    +0.167 C 
ATOM     29  S   LIG    1        6.611   0.302   1.655  0.00  0.00    -0.031 S 
ATOM     30  O   LIG    1        6.462   0.314   3.096  0.00  0.00    -0.174 OA
ATOM     31  O   LIG    1        7.910   0.500   1.040  0.00  0.00    -0.174 OA
ATOM     32  C   LIG    1        5.485   1.494   0.970  0.00  0.00    +0.167 C 
ATOM     33  C   LIG    1        5.320   1.301  -0.530  0.00  0.00    +0.045 C 
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH   7  21
BRANCH   1  35
ATOM     34  C   LIG    1       -3.998  -2.126   3.725  0.00  0.00    +0.027 C 
ATOM     35  C   LIG    1       -3.686  -2.866   2.433  0.00  0.00    +0.121 C 
ENDBRANCH   1  35
TORSDOF 6