%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:14 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 4 1 6 3 9 3 6 0 0 29 1 6 9 6 4 7 2 4 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 F1 F2 F3 F4 Br1 H1 %FLAG CHARGE %FORMAT(5E16.8) 3.87952767E+00 1.13925820E+01 -3.36930327E+00 -4.04717283E+00 -4.04717283E+00 -4.04717283E+00 -1.95160833E+00 2.19396492E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 7.99000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.63800000E+02 2.29500000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.34400000E+00 1.96600000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 6.30000000E+01 4.60000000E+01 3.12150000E+01 5.14000000E+01 7.13000000E+01 1.09110000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.90677303E+00 1.94761375E+00 1.91035095E+00 1.89211225E+00 1.87029563E+00 1.92806605E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.68919175E+05 2.06132451E+05 4.58099601E+06 2.14153900E+06 1.87821636E+07 4.68930885E+04 1.90525121E+04 2.45331891E+05 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 3.91440521E+02 2.24268406E+02 1.85161964E+03 1.09398897E+03 4.90317952E+03 8.81685417E+01 4.85638927E+01 2.63735995E+02 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 18 3 3 9 2 3 12 2 3 15 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 3 6 0 21 5 18 0 21 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 3 12 1 0 3 15 1 3 0 6 1 3 0 18 2 6 0 18 4 9 3 12 6 9 3 15 6 12 3 15 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 21 0 3 9 2 21 0 3 12 2 21 0 3 15 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 9 1 6 0 3 12 1 6 0 3 15 1 18 0 3 9 2 18 0 3 12 2 18 0 3 15 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 f f f f br h2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.50000000E-01