%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:48:55 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 4 2 5 5 7 6 3 0 0 29 1 5 7 3 4 6 2 4 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 F1 F2 F3 Cl1 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) -4.95646560E-01 1.17096500E+01 -4.28770719E+00 -4.28770719E+00 -4.28770719E+00 -2.07734220E+00 1.86414129E+00 1.86414129E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 3 4 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 2.79000000E+02 3.35900000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.78600000E+00 1.09300000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 5.78000000E+01 4.64000000E+01 7.13000000E+01 4.07000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.92562259E+00 1.92108473E+00 1.87029563E+00 1.84882807E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.90000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+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 1.83982239E+06 8.31554535E+05 3.24095688E+06 6.78771368E+04 2.81053481E+04 1.22102013E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 3.91440521E+02 2.24268406E+02 1.11939599E+03 6.50308291E+02 1.85348706E+03 1.06076943E+02 5.89836782E+01 1.77491593E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 0 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 15 2 3 6 4 3 9 4 3 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 18 3 3 0 21 3 15 0 18 5 15 0 21 5 18 0 21 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 3 12 1 3 0 15 2 6 3 9 4 6 3 12 4 9 3 12 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 18 0 3 6 2 21 0 3 6 2 18 0 3 9 2 21 0 3 9 2 18 0 3 12 2 21 0 3 12 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 0 3 6 1 15 0 3 9 1 15 0 3 12 1 %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 cl h1 h1 %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 1.70000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01