REMARK  Name = BDB029861
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.166  -0.389   0.596  0.00  0.00    +0.004 A 
ATOM      2  C   LIG    1        1.007  -0.161  -0.160  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1       -0.182   0.274   0.451  0.00  0.00    +0.075 A 
ATOM      4  C   LIG    1       -0.204   0.477   1.830  0.00  0.00    +0.154 A 
ATOM      5  F   LIG    1       -1.331   0.885   2.437  0.00  0.00    -0.203 F 
ATOM      6  C   LIG    1        0.942   0.255   2.591  0.00  0.00    +0.077 A 
ATOM      7 CL   LIG    1        0.916   0.509   4.295  0.00  0.00    -0.081 Cl
ATOM      8  C   LIG    1        2.120  -0.174   1.981  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1  13
ATOM      9  C   LIG    1        5.481  -1.437  -0.139  0.00  0.00    +0.112 A 
ATOM     10  N   LIG    1        4.951  -1.501  -1.407  0.00  0.00    -0.337 N 
ATOM     11  C   LIG    1        5.632  -1.918  -2.609  0.00  0.00    +0.150 C 
ATOM     12  C   LIG    1        3.639  -1.114  -1.339  0.00  0.00    +0.115 A 
ATOM     13  C   LIG    1        3.410  -0.838  -0.010  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        4.555  -1.055   0.719  0.00  0.00    -0.232 NA
BRANCH   9  15
ATOM     15  C   LIG    1        6.896  -1.788   0.206  0.00  0.00    +0.102 C 
BRANCH  15  16
ATOM     16  C   LIG    1        7.858  -0.617  -0.001  0.00  0.00    +0.167 C 
BRANCH  16  18
ATOM     17  C   LIG    1        8.621   1.418   0.923  0.00  0.00    +0.194 C 
ATOM     18  O   LIG    1        7.785   0.284   1.104  0.00  0.00    -0.383 OA
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH   9  15
ENDBRANCH   1  13
BRANCH   3  19
ATOM     19  C   LIG    1       -1.371   0.500  -0.413  0.00  0.00    +0.262 C 
ATOM     20  N   LIG    1       -2.537   0.936   0.190  0.00  0.00    -0.228 N 
ATOM     21  H   LIG    1       -2.677   0.834   1.199  0.00  0.00    +0.171 HD
ATOM     22  O   LIG    1       -1.311   0.296  -1.625  0.00  0.00    -0.269 OA
BRANCH  20  23
ATOM     23  N   LIG    1       -3.809   0.818  -0.658  0.00  0.00    -0.112 NA
ATOM     24  H   LIG    1       -3.558   0.577  -1.631  0.00  0.00    +0.171 HD
BRANCH  23  25
ATOM     25  S   LIG    1       -4.918  -0.337  -0.064  0.00  0.00    +0.047 S 
ATOM     26  O   LIG    1       -4.743  -1.525  -0.869  0.00  0.00    -0.157 OA
ATOM     27  O   LIG    1       -4.770  -0.369   1.377  0.00  0.00    -0.157 OA
BRANCH  25  28
ATOM     28  C   LIG    1       -6.481   0.429  -0.490  0.00  0.00    +0.154 C 
ATOM     29  C   LIG    1       -7.643  -0.452  -0.040  0.00  0.00    +0.056 C 
ATOM     30  C   LIG    1       -8.978   0.175  -0.430  0.00  0.00    +0.161 C 
ATOM     31  O   LIG    1       -8.904   1.594  -0.578  0.00  0.00    -0.380 OA
ATOM     32  C   LIG    1       -8.057   2.203   0.389  0.00  0.00    +0.161 C 
ATOM     33  C   LIG    1       -6.607   1.840   0.097  0.00  0.00    +0.056 C 
ENDBRANCH  25  28
ENDBRANCH  23  25
ENDBRANCH  20  23
ENDBRANCH   3  19
TORSDOF 8