REMARK  Name = BDB046632
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.445  -0.282   0.447  0.00  0.00    +0.117 C 
ATOM      2  C   LIG    1       -1.176   0.424  -0.715  0.00  0.00    +0.132 C 
ATOM      3  C   LIG    1       -2.684   0.185  -0.645  0.00  0.00    +0.084 A 
ATOM      4  C   LIG    1       -3.149  -1.049   0.012  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -4.513  -1.323   0.014  0.00  0.00    +0.054 A 
ATOM      6  C   LIG    1       -5.429  -0.350  -0.596  0.00  0.00    +0.273 A 
ATOM      7  N   LIG    1       -4.843   0.769  -1.137  0.00  0.00    -0.242 N 
ATOM      8  H   LIG    1       -5.455   1.439  -1.597  0.00  0.00    +0.192 HD
ATOM      9  O   LIG    1       -6.639  -0.535  -0.603  0.00  0.00    -0.266 OA
ATOM     10  C   LIG    1       -4.996  -2.501   0.583  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1       -4.087  -3.395   1.130  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -4.529  -4.541   1.662  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.719  -3.123   1.135  0.00  0.00    +0.062 A 
ATOM     14  C   LIG    1       -2.233  -1.922   0.608  0.00  0.00    +0.040 A 
ATOM     15  N   LIG    1       -3.508   1.032  -1.191  0.00  0.00    -0.174 NA
ATOM     16  N   LIG    1       -0.858  -1.690   0.566  0.00  0.00    -0.335 N 
ATOM     17  H   LIG    1       -0.325  -2.199   1.270  0.00  0.00    +0.147 HD
ENDROOT
BRANCH   1  21
ATOM     18  C   LIG    1        3.890  -0.178   0.049  0.00  0.00    +0.033 A 
ATOM     19  C   LIG    1        3.128  -1.017  -0.761  0.00  0.00    +0.023 A 
ATOM     20  C   LIG    1        1.734  -1.052  -0.636  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1        1.072  -0.255   0.310  0.00  0.00    -0.026 A 
ATOM     22  C   LIG    1        1.843   0.590   1.120  0.00  0.00    +0.007 A 
ATOM     23  C   LIG    1        3.236   0.628   0.988  0.00  0.00    +0.023 A 
BRANCH  18  26
ATOM     24  C   LIG    1        7.593  -0.394  -0.641  0.00  0.00    +0.109 C 
ATOM     25  C   LIG    1        6.153  -0.802  -0.827  0.00  0.00    +0.214 C 
ATOM     26  N   LIG    1        5.295  -0.076  -0.020  0.00  0.00    -0.286 N 
ATOM     27  H   LIG    1        5.720   0.598   0.604  0.00  0.00    +0.155 HD
ATOM     28  O   LIG    1        5.855  -1.706  -1.599  0.00  0.00    -0.276 OA
ENDBRANCH  18  26
ENDBRANCH   1  21
BRANCH   2  29
ATOM     29  C   LIG    1       -0.843   1.893  -0.768  0.00  0.00    +0.138 A 
ATOM     30  N   LIG    1       -1.318   2.886   0.055  0.00  0.00    -0.251 N 
ATOM     31  C   LIG    1       -2.288   2.837   1.119  0.00  0.00    +0.174 C 
ATOM     32  N   LIG    1       -0.732   4.067  -0.224  0.00  0.00    -0.158 NA
ATOM     33  C   LIG    1        0.047   3.747  -1.255  0.00  0.00    +0.245 A 
ATOM     34  N   LIG    1        0.020   2.434  -1.611  0.00  0.00    -0.219 NA
ENDBRANCH   2  29
TORSDOF 3