REMARK  Name = BDB001213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.219   1.128  -2.321  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1       -0.015   1.132  -1.713  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -0.650   1.766  -2.183  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.354   1.771  -3.361  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        1.364  -2.035  -1.711  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1        2.368  -0.978  -1.421  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        2.281   0.371  -1.706  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1        3.736   1.156  -1.272  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1        4.369  -0.330  -0.671  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1        3.548  -1.357  -0.798  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1        5.710  -0.424  -0.055  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        6.078  -1.621   0.584  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1        7.332  -1.772   1.186  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1        8.259  -0.723   1.169  0.00  0.00    +0.055 A 
ATOM     15  C   LIG    1        7.908   0.470   0.523  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1        6.651   0.618  -0.078  0.00  0.00    +0.011 A 
BRANCH  14  17
ATOM     17  C   LIG    1        9.621  -0.889   1.796  0.00  0.00    +0.417 C 
ATOM     18  F   LIG    1       10.141   0.282   2.262  0.00  0.00    -0.166 F 
ATOM     19  F   LIG    1        9.621  -1.742   2.858  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1       10.538  -1.382   0.919  0.00  0.00    -0.166 F 
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  21
ATOM     21  C   LIG    1       -0.243   0.934  -0.296  0.00  0.00    +0.139 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -1.713   0.987   0.017  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1       -2.283   2.127   0.590  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -3.653   2.167   0.863  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1       -4.481   1.083   0.560  0.00  0.00    +0.122 A 
ATOM     26  C   LIG    1       -3.916  -0.053  -0.012  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1       -2.544  -0.099  -0.286  0.00  0.00    +0.009 A 
BRANCH  25  28
ATOM     28  O   LIG    1       -5.789   1.278   0.888  0.00  0.00    -0.475 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -6.836   0.397   0.466  0.00  0.00    +0.200 C 
ATOM     30  C   LIG    1       -6.992   0.426  -1.063  0.00  0.00    +0.067 C 
ATOM     31  C   LIG    1       -8.107   1.017   1.079  0.00  0.00    +0.067 C 
BRANCH  29  32
ATOM     32  C   LIG    1       -6.770  -1.034   1.037  0.00  0.00    +0.348 C 
ATOM     33  O   LIG    1       -6.095  -1.425   1.976  0.00  0.00    -0.247 OA
BRANCH  32  34
ATOM     34  O   LIG    1       -7.597  -1.903   0.415  0.00  0.00    -0.478 OA
ATOM     35  H   LIG    1       -7.468  -2.741   0.910  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  29  32
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 9