REMARK  Name = BDB022168
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.761   1.139   0.448  0.00  0.00    +0.083 C 
ATOM      2  C   LIG    1        0.653   1.336  -0.170  0.00  0.00    +0.171 C 
ATOM      3  C   LIG    1        1.331   2.687   0.189  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1        2.557   2.830   0.199  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1        0.520   3.791   0.333  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1        0.976   4.684   0.469  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1       -0.839   3.636   0.428  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1       -1.777   4.617   0.556  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1       -1.576   6.045   0.574  0.00  0.00    +0.174 C 
ATOM     10  N   LIG    1       -3.023   4.128   0.699  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1       -2.864   2.795   0.693  0.00  0.00    +0.066 A 
ATOM     12  C   LIG    1       -4.041   1.918   0.919  0.00  0.00    +0.068 C 
ATOM     13  C   LIG    1       -1.507   2.435   0.477  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  18
ATOM     14  C   LIG    1       -3.053  -1.830  -1.783  0.00  0.00    +0.043 A 
ATOM     15  C   LIG    1       -2.627  -2.060  -0.472  0.00  0.00    +0.137 A 
ATOM     16  F   LIG    1       -2.915  -3.208   0.158  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1       -1.898  -1.103   0.234  0.00  0.00    +0.043 A 
ATOM     18  C   LIG    1       -1.583   0.134  -0.349  0.00  0.00    -0.035 A 
ATOM     19  C   LIG    1       -2.009   0.371  -1.666  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1       -2.742  -0.595  -2.367  0.00  0.00    +0.018 A 
BRANCH  14  22
ATOM     21  C   LIG    1       -3.365  -4.580  -2.216  0.00  0.00    +0.090 C 
ATOM     22  S   LIG    1       -4.005  -2.977  -2.771  0.00  0.00    -0.126 S 
ENDBRANCH  14  22
ENDBRANCH   1  18
BRANCH   2  23
ATOM     23  N   LIG    1        1.595   0.225   0.032  0.00  0.00    -0.299 N 
ATOM     24  H   LIG    1        2.347   0.178  -0.644  0.00  0.00    +0.150 HD
ATOM     25  C   LIG    1        1.908  -0.242   1.292  0.00  0.00    +0.245 C 
ATOM     26  O   LIG    1        1.341   0.128   2.313  0.00  0.00    -0.270 OA
BRANCH  25  27
ATOM     27  C   LIG    1        3.028  -1.220   1.367  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        3.326  -2.083   0.303  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1        4.380  -3.002   0.410  0.00  0.00    -0.050 A 
ATOM     30  C   LIG    1        4.722  -3.904  -0.740  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1        5.142  -3.034   1.585  0.00  0.00    +0.003 A 
ATOM     32  C   LIG    1        4.837  -2.187   2.651  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        3.778  -1.286   2.546  0.00  0.00    +0.013 A 
ENDBRANCH  25  27
ENDBRANCH   2  23
TORSDOF 4