%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:48:35 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 4 4 3 10 2 8 1 0 0 29 1 3 2 1 4 6 3 4 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 Cl1 Br1 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) 6.26847120E-01 -4.88357640E-01 -3.24539163E+00 -2.80441197E+00 1.40129487E+00 1.40129487E+00 1.55436219E+00 1.55436219E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 3.54500000E+01 7.99000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 4 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 2.29500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.78600000E+00 1.09300000E+00 1.96600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.30000000E+01 4.64000000E+01 5.78000000E+01 4.07000000E+01 4.31000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90677303E+00 1.92108473E+00 1.92562259E+00 1.84882807E+00 1.79838803E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.50000000E-01 5.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 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 1.83982239E+06 3.24095688E+06 4.58099601E+06 8.00443071E+06 1.87821636E+07 6.78771368E+04 1.22102013E+05 3.43778350E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.11939599E+03 1.85348706E+03 1.85161964E+03 3.05347370E+03 4.90317952E+03 1.06076943E+02 1.77491593E+02 3.12199113E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 0 15 3 3 18 3 3 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 3 21 2 3 0 12 2 3 0 15 2 6 0 12 4 6 0 15 4 9 3 18 5 9 3 21 5 12 0 15 6 18 3 21 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 0 6 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 0 3 18 2 6 0 3 21 2 12 0 3 9 3 15 0 3 9 3 12 0 3 18 1 12 0 3 21 1 15 0 3 18 1 15 0 3 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 9 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 cl br h1 h1 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 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01