%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:33 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 6 4 7 9 10 6 10 0 0 47 1 7 10 10 6 11 4 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 F1 F2 Cl1 Cl2 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) 2.22494283E+00 1.84227453E+00 1.09516023E+01 -7.97043402E+00 -4.24215144E+00 -4.24215144E+00 -1.84774122E+00 -1.84774122E+00 9.85826430E-01 9.85826430E-01 9.85826430E-01 2.17209816E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.90000000E+01 1.90000000E+01 3.54500000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 4 4 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 9 8 4 3 2 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.03100000E+02 2.79000000E+02 3.26400000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.78600000E+00 1.10000000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.78000000E+01 6.62000000E+01 5.78000000E+01 4.60000000E+01 5.08000000E+01 7.01680000E+01 7.13000000E+01 5.42000000E+01 1.87390000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89228679E+00 1.90956555E+00 1.92562259E+00 1.94761375E+00 1.89926811E+00 1.89717371E+00 1.87029563E+00 1.93783990E+00 1.92178286E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 4.68919175E+05 2.73550530E+05 2.06132451E+05 1.83982239E+06 1.11729277E+06 8.31554535E+05 3.24095688E+06 6.78771368E+04 3.63097246E+04 2.81053481E+04 1.22102013E+05 3.25969625E+03 4.68930885E+04 2.44050579E+04 1.90525121E+04 8.47352633E+04 2.09814978E+03 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 3.91440521E+02 3.33805482E+02 2.24268406E+02 1.11939599E+03 9.73951183E+02 6.50308291E+02 1.85348706E+03 1.06076943E+02 8.66220817E+01 5.89836782E+01 1.77491593E+02 1.43076527E+01 8.81685417E+01 7.10161395E+01 4.85638927E+01 1.47859240E+02 1.14788417E+01 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 6 3 3 18 4 3 21 4 6 9 1 6 12 6 6 15 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 3 33 5 9 0 24 6 9 0 27 6 9 0 30 6 18 3 33 10 21 3 33 10 24 0 27 11 24 0 30 11 27 0 30 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 6 1 3 6 9 2 3 6 12 3 3 6 15 3 6 3 18 4 6 3 21 4 9 6 12 7 9 6 15 7 12 6 15 8 18 3 21 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 0 9 6 3 27 0 9 6 3 30 0 9 6 3 9 6 3 33 4 12 6 3 33 4 15 6 3 33 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 6 3 1 0 9 -6 3 2 0 9 6 12 3 0 9 6 15 3 9 6 3 18 4 9 6 3 21 4 12 6 3 18 4 12 6 3 21 4 15 6 3 18 4 15 6 3 21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 11 3 4 5 6 7 8 12 4 5 6 7 8 9 10 11 12 5 6 7 8 9 10 11 12 6 7 8 12 7 8 12 8 12 12 10 11 11 0 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 c3 os f f cl cl h1 h1 h1 h2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 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 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01