REMARK  Name = BDB046400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.426   0.034   0.741  0.00  0.00    -0.045 A 
ATOM      2  C   LIG    1       -1.268  -0.415   0.088  0.00  0.00    +0.030 A 
ATOM      3  C   LIG    1       -0.178   0.438  -0.101  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -0.239   1.765   0.375  0.00  0.00    +0.141 A 
ATOM      5  C   LIG    1       -1.389   2.212   1.029  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1       -2.474   1.350   1.211  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1        1.014   0.052  -0.754  0.00  0.00    -0.282 N 
ATOM      8  H   LIG    1        1.712   0.790  -0.784  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        1.354  -1.181  -1.271  0.00  0.00    +0.222 C 
ATOM     10  O   LIG    1        0.651  -2.189  -1.273  0.00  0.00    -0.275 OA
BRANCH   9  11
ATOM     11  C   LIG    1        2.727  -1.196  -1.929  0.00  0.00    +0.131 C 
BRANCH  11  12
ATOM     12  C   LIG    1        3.848  -0.738  -1.025  0.00  0.00    -0.039 A 
ATOM     13  C   LIG    1        4.138  -1.438   0.154  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        5.166  -1.012   0.997  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1        5.924   0.124   0.679  0.00  0.00    +0.055 A 
ATOM     16  C   LIG    1        5.643   0.813  -0.510  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        4.614   0.388  -1.353  0.00  0.00    +0.004 A 
BRANCH  15  18
ATOM     18  C   LIG    1        7.050   0.575   1.577  0.00  0.00    +0.417 C 
ATOM     19  F   LIG    1        6.876   0.216   2.880  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1        7.213   1.928   1.585  0.00  0.00    -0.166 F 
ATOM     21  F   LIG    1        8.252   0.057   1.202  0.00  0.00    -0.166 F 
ENDBRANCH  15  18
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   3   7
BRANCH   4  22
ATOM     22  O   LIG    1        0.882   2.529   0.140  0.00  0.00    -0.493 OA
ATOM     23  C   LIG    1        0.890   3.845   0.680  0.00  0.00    +0.277 C 
ENDBRANCH   4  22
BRANCH   1  24
ATOM     24  C   LIG    1       -3.602  -0.897   0.934  0.00  0.00    +0.050 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.322  -1.273  -0.374  0.00  0.00    +0.102 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -6.026   0.667  -0.314  0.00  0.00    +0.004 C 
ATOM     27  C   LIG    1       -4.975  -0.093  -1.114  0.00  0.00    +0.011 C 
ENDBRANCH  25  27
BRANCH  25  28
ATOM     28  C   LIG    1       -5.349  -2.347  -0.088  0.00  0.00    +0.308 C 
ATOM     29  O   LIG    1       -5.848  -2.620   0.991  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -5.708  -3.027  -1.195  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1       -6.361  -3.683  -0.872  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  25  28
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 10