REMARK  Name = BDB048953
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.999   0.969   1.599  0.00  0.00    +0.129 A 
ATOM      2  C   LIG    1       -1.169   0.633   0.252  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1       -2.278   1.109  -0.464  0.00  0.00    -0.027 A 
ATOM      4  C   LIG    1       -3.215   1.918   0.197  0.00  0.00    +0.005 A 
ATOM      5  C   LIG    1       -3.055   2.233   1.548  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -1.951   1.752   2.250  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        0.045   0.504   2.368  0.00  0.00    -0.456 OA
BRANCH   7  13
ATOM      8  C   LIG    1        3.754   2.691  -0.051  0.00  0.00    +0.047 C 
ATOM      9  C   LIG    1        3.153   1.484   0.618  0.00  0.00    -0.005 A 
ATOM     10  C   LIG    1        3.869   0.271   0.694  0.00  0.00    +0.125 A 
ATOM     11  C   LIG    1        3.288  -0.824   1.338  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1        2.005  -0.727   1.888  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1        1.290   0.462   1.786  0.00  0.00    +0.129 A 
ATOM     14  C   LIG    1        1.867   1.574   1.175  0.00  0.00    +0.053 A 
BRANCH  10  15
ATOM     15  O   LIG    1        5.105   0.300   0.115  0.00  0.00    -0.475 OA
BRANCH  15  16
ATOM     16  C   LIG    1        5.954  -0.844   0.018  0.00  0.00    +0.200 C 
ATOM     17  C   LIG    1        7.078  -0.414  -0.945  0.00  0.00    +0.067 C 
ATOM     18  C   LIG    1        6.609  -1.136   1.377  0.00  0.00    +0.067 C 
BRANCH  16  19
ATOM     19  C   LIG    1        5.341  -2.115  -0.599  0.00  0.00    +0.348 C 
ATOM     20  O   LIG    1        5.446  -3.255  -0.171  0.00  0.00    -0.247 OA
BRANCH  19  21
ATOM     21  O   LIG    1        4.634  -1.886  -1.726  0.00  0.00    -0.478 OA
ATOM     22  H   LIG    1        4.293  -2.767  -1.985  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  16  19
ENDBRANCH  15  16
ENDBRANCH  10  15
ENDBRANCH   7  13
ENDBRANCH   1   7
BRANCH   3  23
ATOM     23  C   LIG    1       -2.462   0.756  -1.917  0.00  0.00    +0.140 C 
BRANCH  23  24
ATOM     24  N   LIG    1       -2.531  -0.675  -2.137  0.00  0.00    -0.307 N 
ATOM     25  H   LIG    1       -1.661  -1.166  -2.300  0.00  0.00    +0.149 HD
ATOM     26  C   LIG    1       -3.569  -1.522  -1.847  0.00  0.00    +0.245 C 
ATOM     27  O   LIG    1       -3.425  -2.739  -1.898  0.00  0.00    -0.270 OA
BRANCH  26  28
ATOM     28  C   LIG    1       -4.876  -0.952  -1.460  0.00  0.00    +0.040 A 
ATOM     29  C   LIG    1       -5.358  -1.086  -0.145  0.00  0.00    -0.037 A 
ATOM     30  C   LIG    1       -4.581  -1.819   0.912  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1       -6.615  -0.542   0.165  0.00  0.00    +0.024 A 
ATOM     32  C   LIG    1       -7.362   0.117  -0.815  0.00  0.00    +0.041 A 
ATOM     33 CL   LIG    1       -8.895   0.786  -0.410  0.00  0.00    -0.084 Cl
ATOM     34  C   LIG    1       -6.881   0.233  -2.117  0.00  0.00    +0.021 A 
ATOM     35  C   LIG    1       -5.638  -0.308  -2.445  0.00  0.00    +0.015 A 
ENDBRANCH  26  28
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 9