REMARK  Name = BDB007934
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.385   0.220   1.171  0.00  0.00    -0.037 A 
ATOM      2  C   LIG    1        0.317  -0.433   0.150  0.00  0.00    +0.005 A 
ATOM      3  C   LIG    1        1.627  -0.058  -0.159  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1        2.254   0.970   0.549  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1        1.550   1.638   1.554  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        0.240   1.265   1.866  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.803  -0.172   1.501  0.00  0.00    +0.155 C 
BRANCH   7   9
ATOM      8  O   LIG    1       -3.474   1.558   1.720  0.00  0.00    -0.250 OA
ATOM      9  C   LIG    1       -2.824   0.817   0.994  0.00  0.00    +0.311 C 
BRANCH   9  10
ATOM     10  O   LIG    1       -2.916   0.755  -0.363  0.00  0.00    -0.464 OA
BRANCH  10  11
ATOM     11  C   LIG    1       -3.887   1.611  -0.987  0.00  0.00    +0.237 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.953   0.754  -1.675  0.00  0.00    +0.077 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -5.854   0.019  -0.700  0.00  0.00    -0.033 A 
ATOM     14  C   LIG    1       -5.800  -1.382  -0.503  0.00  0.00    +0.058 A 
ATOM     15  C   LIG    1       -6.673  -1.972   0.433  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1       -7.581  -1.202   1.159  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -7.634   0.171   0.963  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -6.781   0.776   0.042  0.00  0.00    +0.004 A 
BRANCH  14  19
ATOM     19  C   LIG    1       -4.838  -2.274  -1.258  0.00  0.00    +0.418 C 
ATOM     20  F   LIG    1       -4.955  -3.596  -0.939  0.00  0.00    -0.166 F 
ATOM     21  F   LIG    1       -3.533  -1.962  -1.022  0.00  0.00    -0.166 F 
ATOM     22  F   LIG    1       -5.005  -2.213  -2.609  0.00  0.00    -0.166 F 
ENDBRANCH  14  19
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   4  23
ATOM     23  S   LIG    1        3.921   1.466   0.165  0.00  0.00    -0.120 S 
BRANCH  23  24
ATOM     24  C   LIG    1        4.800  -0.059   0.649  0.00  0.00    +0.110 C 
BRANCH  24  25
ATOM     25  C   LIG    1        6.265   0.011   0.282  0.00  0.00    -0.023 A 
ATOM     26  C   LIG    1        6.751  -0.227  -1.022  0.00  0.00    +0.063 A 
ATOM     27  C   LIG    1        8.129  -0.108  -1.282  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1        9.020   0.248  -0.270  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        8.547   0.491   1.015  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        7.183   0.376   1.288  0.00  0.00    +0.005 A 
BRANCH  26  31
ATOM     31  C   LIG    1        5.845  -0.620  -2.139  0.00  0.00    +0.337 C 
ATOM     32  O   LIG    1        4.763  -1.167  -2.054  0.00  0.00    -0.245 OA
BRANCH  31  33
ATOM     33  O   LIG    1        6.355  -0.297  -3.343  0.00  0.00    -0.477 OA
ATOM     34  H   LIG    1        5.662  -0.584  -3.974  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  26  31
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   4  23
TORSDOF 12