REMARK  Name = BDB046594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.310  -2.303   0.069  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1        1.502  -1.618  -0.045  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        1.577  -0.737   0.450  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.197  -3.503  -0.145  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -3.132  -0.075   1.362  0.00  0.00    -0.047 A 
ATOM      6  C   LIG    1       -3.023  -1.448   1.619  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -1.901  -2.159   1.189  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1       -0.867  -1.505   0.511  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1       -0.976  -0.136   0.241  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -2.102   0.574   0.666  0.00  0.00    +0.004 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -4.360   0.694   1.796  0.00  0.00    +0.049 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.363   0.884   0.648  0.00  0.00    +0.102 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -5.686   3.419   0.742  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -6.334   2.052   0.912  0.00  0.00    +0.011 C 
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1       -6.168  -0.394   0.474  0.00  0.00    +0.308 C 
ATOM     16  O   LIG    1       -7.214  -0.636   1.058  0.00  0.00    -0.251 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -5.610  -1.274  -0.386  0.00  0.00    -0.480 OA
ATOM     18  H   LIG    1       -4.735  -1.005  -0.729  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1        2.726  -2.341  -0.299  0.00  0.00    +0.140 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.808  -1.421  -0.818  0.00  0.00    -0.018 A 
ATOM     21  C   LIG    1        4.523  -0.537   0.023  0.00  0.00    +0.063 A 
ATOM     22  C   LIG    1        5.518   0.296  -0.534  0.00  0.00    +0.058 A 
ATOM     23  C   LIG    1        5.798   0.268  -1.900  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1        5.076  -0.594  -2.723  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1        4.091  -1.427  -2.193  0.00  0.00    +0.009 A 
BRANCH  21  26
ATOM     26  C   LIG    1        4.234  -0.450   1.504  0.00  0.00    +0.418 C 
ATOM     27  F   LIG    1        2.939  -0.098   1.752  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        4.438  -1.626   2.156  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        4.993   0.473   2.158  0.00  0.00    -0.166 F 
ENDBRANCH  21  26
BRANCH  23  30
ATOM     30  O   LIG    1        6.732   1.027  -2.547  0.00  0.00    -0.495 OA
ATOM     31  C   LIG    1        7.532   1.892  -1.750  0.00  0.00    +0.277 C 
ENDBRANCH  23  30
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 10