REMARK  Name = BDB045617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.071  -1.223  -0.326  0.00  0.00    +0.016 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        1.643  -0.645  -1.626  0.00  0.00    +0.010 C 
BRANCH   2   3
ATOM      3  C   LIG    1        2.803   0.319  -1.368  0.00  0.00    +0.098 C 
BRANCH   3   4
ATOM      4  C   LIG    1        4.098  -0.377  -0.986  0.00  0.00    +0.238 C 
ATOM      5  N   LIG    1        5.173   0.446  -0.710  0.00  0.00    -0.183 N 
ATOM      6  O   LIG    1        4.225  -1.603  -0.956  0.00  0.00    -0.274 OA
BRANCH   5   7
ATOM      7  O   LIG    1        6.321  -0.249  -0.239  0.00  0.00    -0.292 OA
ATOM      8  H   LIG    1        6.042  -1.187  -0.330  0.00  0.00    +0.242 HD
ENDBRANCH   5   7
BRANCH   5   9
ATOM      9  C   LIG    1        5.140   1.815  -0.206  0.00  0.00    +0.151 C 
BRANCH   9  10
ATOM     10  C   LIG    1        4.802   1.876   1.278  0.00  0.00    +0.142 C 
BRANCH  10  11
ATOM     11  C   LIG    1        4.743   3.301   1.737  0.00  0.00    +0.306 C 
ATOM     12  O   LIG    1        4.795   4.301   1.042  0.00  0.00    -0.251 OA
BRANCH  11  13
ATOM     13  O   LIG    1        4.594   3.398   3.072  0.00  0.00    -0.481 OA
ATOM     14  H   LIG    1        4.565   4.362   3.250  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   5   9
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  15
ATOM     15  C   LIG    1       -0.138  -2.146  -0.542  0.00  0.00    +0.084 C 
BRANCH  15  16
ATOM     16  N   LIG    1       -1.451  -1.504  -0.348  0.00  0.00    -0.302 NA
BRANCH  16  17
ATOM     17  C   LIG    1       -2.509  -2.503  -0.099  0.00  0.00    +0.084 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.761  -3.510  -1.233  0.00  0.00    +0.015 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.975  -4.409  -0.976  0.00  0.00    -0.002 C 
ATOM     20  C   LIG    1       -3.802  -5.338   0.215  0.00  0.00    +0.004 C 
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
BRANCH  16  21
ATOM     21  C   LIG    1       -1.831  -0.561  -1.408  0.00  0.00    +0.084 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -1.605   0.902  -0.997  0.00  0.00    +0.015 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.439   1.318   0.219  0.00  0.00    +0.001 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.237   2.799   0.549  0.00  0.00    -0.000 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -2.867   4.687   2.094  0.00  0.00    +0.004 C 
ATOM     26  C   LIG    1       -3.066   3.216   1.763  0.00  0.00    -0.003 C 
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  16  21
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 18