REMARK  Name = BDB045614
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.377  -0.703  -0.793  0.00  0.00    +0.098 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        2.752  -1.010   0.646  0.00  0.00    +0.238 C 
ATOM      3  N   LIG    1        3.073   0.078   1.438  0.00  0.00    -0.183 N 
ATOM      4  O   LIG    1        2.779  -2.151   1.112  0.00  0.00    -0.274 OA
BRANCH   3   5
ATOM      5  O   LIG    1        3.542  -0.285   2.732  0.00  0.00    -0.292 OA
ATOM      6  H   LIG    1        3.385  -1.256   2.740  0.00  0.00    +0.242 HD
ENDBRANCH   3   5
BRANCH   3   7
ATOM      7  C   LIG    1        3.675   1.334   0.996  0.00  0.00    +0.151 C 
BRANCH   7   8
ATOM      8  C   LIG    1        5.170   1.188   0.727  0.00  0.00    +0.142 C 
BRANCH   8   9
ATOM      9  C   LIG    1        5.742   2.487   0.233  0.00  0.00    +0.306 C 
ATOM     10  O   LIG    1        5.083   3.440  -0.148  0.00  0.00    -0.251 OA
BRANCH   9  11
ATOM     11  O   LIG    1        7.094   2.490   0.218  0.00  0.00    -0.481 OA
ATOM     12  H   LIG    1        7.503   1.666   0.548  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   3   7
ENDBRANCH   1   2
BRANCH   1  13
ATOM     13  C   LIG    1        1.799  -1.902  -1.546  0.00  0.00    +0.009 C 
BRANCH  13  14
ATOM     14  C   LIG    1        0.424  -2.379  -1.060  0.00  0.00    +0.002 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -0.679  -1.327  -1.211  0.00  0.00    +0.015 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -2.053  -1.913  -0.847  0.00  0.00    +0.084 C 
BRANCH  16  17
ATOM     17  N   LIG    1       -3.155  -0.959  -1.082  0.00  0.00    -0.305 NA
ATOM     18  C   LIG    1       -4.425  -1.693  -1.138  0.00  0.00    +0.104 C 
BRANCH  17  19
ATOM     19  C   LIG    1       -3.193   0.088  -0.040  0.00  0.00    +0.084 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.172   1.226  -0.371  0.00  0.00    +0.015 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -4.413   2.103   2.015  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1       -4.041   2.424   0.576  0.00  0.00    -0.002 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   1  13
TORSDOF 14