%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:50 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 5 1 6 3 9 3 6 0 0 29 1 6 9 6 5 8 1 5 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 F1 F2 F3 Cl1 Br1 H1 %FLAG CHARGE %FORMAT(5E16.8) 5.53957920E-01 1.19155620E+01 -4.07815074E+00 -4.07815074E+00 -4.07815074E+00 -1.50151752E+00 -1.15893828E+00 2.42721036E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 3.54500000E+01 7.99000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 3 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 2.29500000E+02 3.26400000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.78600000E+00 1.96600000E+00 1.10000000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 5.78000000E+01 6.30000000E+01 4.60000000E+01 7.13000000E+01 6.05080000E+01 1.87390000E+01 1.09110000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.92562259E+00 1.90677303E+00 1.94761375E+00 1.87029563E+00 1.94412309E+00 1.92178286E+00 1.92806605E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 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 4.58099601E+06 2.14153900E+06 8.00443071E+06 1.87821636E+07 4.68930885E+04 1.90525121E+04 8.47352633E+04 2.45331891E+05 1.32801250E+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 1.85161964E+03 1.09398897E+03 3.05347370E+03 4.90317952E+03 8.81685417E+01 4.85638927E+01 1.47859240E+02 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 15 2 0 18 3 3 6 5 3 9 5 3 12 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 4 15 0 21 7 18 0 21 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 3 12 1 3 0 15 2 3 0 18 3 6 3 9 5 6 3 12 5 9 3 12 5 15 0 18 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 21 0 3 6 1 21 0 3 9 1 21 0 3 12 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 0 3 6 1 18 0 3 6 1 15 0 3 9 1 18 0 3 9 1 15 0 3 12 1 18 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 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 1.70000000E+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 8.00000000E-01 8.00000000E-01 8.50000000E-01