REMARK  Name = BDB045613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.161  -0.997  -0.591  0.00  0.00    +0.238 C 
ATOM      2  N   LIG    1        3.125  -1.928  -0.246  0.00  0.00    -0.183 N 
ATOM      3  O   LIG    1        1.365  -1.226  -1.504  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   2   4
ATOM      4  O   LIG    1        3.169  -3.046  -1.123  0.00  0.00    -0.292 OA
ATOM      5  H   LIG    1        2.398  -2.878  -1.709  0.00  0.00    +0.242 HD
ENDBRANCH   2   4
BRANCH   1   6
ATOM      6  C   LIG    1        2.155   0.290   0.217  0.00  0.00    +0.098 C 
BRANCH   6   7
ATOM      7  C   LIG    1        0.928   1.165  -0.044  0.00  0.00    +0.010 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -0.334   0.617   0.634  0.00  0.00    +0.016 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -1.547   1.516   0.349  0.00  0.00    +0.084 C 
BRANCH   9  10
ATOM     10  N   LIG    1       -2.803   0.982   0.907  0.00  0.00    -0.305 NA
ATOM     11  C   LIG    1       -2.804   1.030   2.373  0.00  0.00    +0.104 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -3.979   1.711   0.394  0.00  0.00    +0.084 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -4.289   1.465  -1.092  0.00  0.00    +0.015 C 
BRANCH  13  15
ATOM     14  C   LIG    1       -5.509  -0.756  -0.771  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -4.404  -0.007  -1.500  0.00  0.00    -0.002 C 
ENDBRANCH  13  15
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  16
ATOM     16  C   LIG    1        4.444  -1.650   0.314  0.00  0.00    +0.151 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.404  -1.083  -0.719  0.00  0.00    +0.142 C 
BRANCH  17  18
ATOM     18  C   LIG    1        6.700  -0.744  -0.055  0.00  0.00    +0.306 C 
ATOM     19  O   LIG    1        7.704  -1.433  -0.027  0.00  0.00    -0.251 OA
BRANCH  18  20
ATOM     20  O   LIG    1        6.663   0.447   0.573  0.00  0.00    -0.481 OA
ATOM     21  H   LIG    1        7.566   0.548   0.946  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 13