REMARK  Name = BDB004429
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.202  -0.654   0.120  0.00  0.00    +0.073 C 
ATOM      2  C   LIG    1       -0.661   0.729  -0.402  0.00  0.00    +0.022 C 
ATOM      3  C   LIG    1       -1.675   0.650  -1.549  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1       -2.898  -0.208  -1.204  0.00  0.00    +0.174 C 
ATOM      5  C   LIG    1       -2.442  -1.594  -0.740  0.00  0.00    +0.045 C 
ATOM      6  C   LIG    1       -1.454  -1.518   0.428  0.00  0.00    +0.022 C 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1        0.921  -2.615  -0.838  0.00  0.00    -0.250 OA
ATOM      8  C   LIG    1        0.675  -1.419  -0.873  0.00  0.00    +0.311 C 
BRANCH   8   9
ATOM      9  O   LIG    1        1.210  -0.659  -1.846  0.00  0.00    -0.480 OA
ATOM     10  H   LIG    1        1.819  -1.270  -2.309  0.00  0.00    +0.295 HD
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   4  11
ATOM     11  O   LIG    1       -3.598   0.465  -0.150  0.00  0.00    -0.486 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -4.953   0.325  -0.036  0.00  0.00    +0.157 A 
ATOM     13  C   LIG    1       -5.785  -0.564  -0.722  0.00  0.00    +0.183 A 
ATOM     14  F   LIG    1       -5.286  -1.431  -1.617  0.00  0.00    -0.200 F 
ATOM     15  C   LIG    1       -7.161  -0.576  -0.475  0.00  0.00    +0.080 A 
ATOM     16 CL   LIG    1       -8.192  -1.670  -1.320  0.00  0.00    -0.080 Cl
ATOM     17  C   LIG    1       -7.721   0.293   0.461  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1       -6.899   1.177   1.156  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -5.524   1.188   0.908  0.00  0.00    +0.049 A 
ENDBRANCH  11  12
ENDBRANCH   4  11
BRANCH   1  20
ATOM     20  C   LIG    1        0.611  -0.510   1.435  0.00  0.00    +0.073 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.901   0.265   1.316  0.00  0.00    +0.044 A 
ATOM     22  N   LIG    1        2.985  -0.424   0.882  0.00  0.00    -0.237 NA
ATOM     23  C   LIG    1        4.168   0.220   0.748  0.00  0.00    +0.125 A 
ATOM     24  C   LIG    1        4.283   1.572   1.041  0.00  0.00    +0.044 A 
ATOM     25  C   LIG    1        3.167   2.276   1.489  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        1.955   1.615   1.632  0.00  0.00    +0.023 A 
BRANCH  23  27
ATOM     27  N   LIG    1        5.205  -0.587   0.302  0.00  0.00    -0.279 N 
ATOM     28  H   LIG    1        4.873  -1.534   0.180  0.00  0.00    +0.155 HD
BRANCH  27  29
ATOM     29  C   LIG    1        6.497  -0.301   0.058  0.00  0.00    +0.163 A 
ATOM     30  S   LIG    1        7.542  -1.581  -0.472  0.00  0.00    -0.061 S 
ATOM     31  C   LIG    1        8.855  -0.488  -0.545  0.00  0.00    +0.068 A 
ATOM     32  C   LIG    1        8.431   0.765  -0.171  0.00  0.00    +0.120 A 
ATOM     33  N   LIG    1        7.097   0.865   0.167  0.00  0.00    -0.233 NA
ENDBRANCH  27  29
ENDBRANCH  23  27
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 8