REMARK  Name = BDB047598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.797   1.817  -0.019  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1       -1.629   0.920   0.658  0.00  0.00    +0.017 A 
ATOM      3  C   LIG    1       -2.403   1.362   1.740  0.00  0.00    -0.041 A 
ATOM      4  C   LIG    1       -2.303   2.707   2.137  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1       -1.482   3.601   1.445  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -0.733   3.160   0.357  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1       -0.644   1.049  -2.194  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -0.018   1.337  -1.177  0.00  0.00    +0.247 C 
ATOM      9  N   LIG    1        1.371   1.236  -1.046  0.00  0.00    -0.296 N 
ATOM     10  C   LIG    1        2.029   1.248   0.267  0.00  0.00    +0.123 C 
ATOM     11  C   LIG    1        3.559   0.996   0.319  0.00  0.00    +0.103 C 
ATOM     12  N   LIG    1        4.137  -0.173  -0.383  0.00  0.00    -0.301 NA
ATOM     13  C   LIG    1        3.147  -1.179  -0.765  0.00  0.00    +0.086 C 
ATOM     14  C   LIG    1        2.417  -0.780  -2.054  0.00  0.00    +0.034 C 
ATOM     15  C   LIG    1        2.115   0.711  -2.184  0.00  0.00    +0.109 C 
BRANCH  12  16
ATOM     16  C   LIG    1        5.279  -0.718   0.359  0.00  0.00    +0.088 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.178  -1.505  -0.554  0.00  0.00    +0.003 C 
ATOM     18  C   LIG    1        7.678  -1.369  -0.455  0.00  0.00    +0.005 C 
ATOM     19  C   LIG    1        6.954  -0.816  -1.649  0.00  0.00    +0.005 C 
ENDBRANCH  16  17
ENDBRANCH  12  16
ENDBRANCH   1   8
BRANCH   3  20
ATOM     20  C   LIG    1       -3.291   0.416   2.517  0.00  0.00    +0.093 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.013  -0.618   1.663  0.00  0.00    +0.074 A 
ATOM     22  C   LIG    1       -5.165  -0.213   0.818  0.00  0.00    +0.011 A 
ATOM     23  C   LIG    1       -5.780  -1.211   0.063  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1       -6.873  -0.912  -0.760  0.00  0.00    +0.014 A 
ATOM     25  C   LIG    1       -7.351   0.395  -0.829  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.740   1.398  -0.077  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -5.270  -2.589   0.141  0.00  0.00    +0.272 A 
ATOM     28  O   LIG    1       -5.786  -3.501  -0.495  0.00  0.00    -0.266 OA
ATOM     29  N   LIG    1       -4.192  -2.788   0.968  0.00  0.00    -0.242 N 
ATOM     30  H   LIG    1       -3.825  -3.733   1.030  0.00  0.00    +0.192 HD
ATOM     31  C   LIG    1       -5.649   1.098   0.746  0.00  0.00    +0.010 A 
ATOM     32  N   LIG    1       -3.569  -1.841   1.718  0.00  0.00    -0.175 NA
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 5