REMARK  Name = BDB051245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.366  -0.192  -1.031  0.00  0.00    +0.001 C 
ATOM      2  C   LIG    1       -0.777  -1.350  -1.393  0.00  0.00    +0.100 C 
ENDROOT
BRANCH   2   3
ATOM      3  N   LIG    1       -0.806  -1.697  -2.827  0.00  0.00    +0.052 N 
ATOM      4  O   LIG    1       -1.127  -0.819  -3.640  0.00  0.00    -0.126 OA
ATOM      5  O   LIG    1       -0.500  -2.855  -3.138  0.00  0.00    -0.126 OA
ENDBRANCH   2   3
BRANCH   1   6
ATOM      6  C   LIG    1       -1.452   0.363   0.365  0.00  0.00    +0.029 C 
BRANCH   6   7
ATOM      7  C   LIG    1       -2.821   0.151   1.017  0.00  0.00    +0.004 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -3.953   0.910   0.318  0.00  0.00    +0.000 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.279   0.734   1.061  0.00  0.00    -0.000 C 
BRANCH   9  11
ATOM     10  C   LIG    1       -7.731   1.316   1.100  0.00  0.00    +0.004 C 
ATOM     11  C   LIG    1       -6.411   1.489   0.365  0.00  0.00    -0.003 C 
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  12
ATOM     12  C   LIG    1       -0.132  -2.380  -0.506  0.00  0.00    +0.060 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.402  -2.419  -0.586  0.00  0.00    +0.006 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.067  -1.143  -0.064  0.00  0.00    +0.000 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.592  -1.246  -0.129  0.00  0.00    +0.000 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.257   0.018   0.423  0.00  0.00    +0.001 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.783  -0.067   0.323  0.00  0.00    +0.011 C 
BRANCH  17  18
ATOM     18  C   LIG    1        6.477   1.140   0.946  0.00  0.00    +0.120 C 
BRANCH  18  19
ATOM     19  C   LIG    1        6.215   2.413   0.181  0.00  0.00    +0.305 C 
ATOM     20  O   LIG    1        5.445   3.285   0.551  0.00  0.00    -0.251 OA
BRANCH  19  21
ATOM     21  O   LIG    1        6.913   2.500  -0.973  0.00  0.00    -0.481 OA
ATOM     22  H   LIG    1        7.491   1.733  -1.145  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   2  12
TORSDOF 15