%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 6 2 9 6 13 5 11 0 0 47 1 9 13 11 6 12 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 F3 F4 F5 Cl1 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) 3.86312760E+00 1.09825802E+01 1.15420048E+01 -7.90847820E+00 -4.07450628E+00 -4.07450628E+00 -4.09455081E+00 -4.09455081E+00 -4.09455081E+00 -2.08463112E+00 2.14840917E+00 1.88783028E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.90000000E+01 1.90000000E+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 1 2 3 3 3 3 3 4 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 7 6 8 2 1 4 3 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) 3.03100000E+02 3.01500000E+02 2.79000000E+02 3.26400000E+02 3.63800000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.43900000E+00 1.78600000E+00 1.10000000E+00 1.34400000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62000000E+01 6.21000000E+01 6.78000000E+01 5.78000000E+01 4.60000000E+01 5.24000000E+01 5.08000000E+01 7.01680000E+01 5.09000000E+01 7.13000000E+01 5.13000000E+01 1.87390000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.97937875E+00 1.89228679E+00 1.92562259E+00 1.94761375E+00 1.93094585E+00 1.89507931E+00 1.89717371E+00 1.89717371E+00 1.87029563E+00 1.90101344E+00 1.92178286E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 1.00000000E-01 3.83000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 4.68930885E+04 2.44050579E+04 1.90525121E+04 8.47352633E+04 1.32801250E+03 3.20174196E+04 1.61818436E+04 1.27485885E+04 5.81330762E+04 8.25459929E+02 5.03116115E+02 %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 8.81685417E+01 7.10161395E+01 4.85638927E+01 1.47859240E+02 9.13231543E+00 7.28538325E+01 5.78270634E+01 3.97254128E+01 1.22469524E+02 7.19992247E+00 5.62100454E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 4 3 33 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 2 0 27 3 3 9 2 3 12 5 3 15 5 6 18 5 6 21 5 6 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 30 5 9 0 30 7 9 3 33 9 12 3 33 11 15 3 33 11 27 0 30 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 1 0 6 21 1 0 6 24 1 0 9 3 2 6 0 9 3 6 0 27 4 9 0 27 6 9 3 12 8 9 3 15 8 12 3 15 10 18 6 21 10 18 6 24 10 21 6 24 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 33 1 30 0 9 3 1 30 0 6 18 4 30 0 6 21 4 30 0 6 24 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 12 1 0 9 3 15 1 6 0 9 3 2 6 0 -9 3 3 27 0 9 3 1 9 0 6 18 4 9 0 6 21 4 9 0 6 24 4 27 0 6 18 4 27 0 6 21 4 27 0 6 24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 10 11 12 4 7 8 9 10 11 5 6 7 8 9 10 11 12 6 12 12 8 9 10 11 9 10 11 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 f f f cl h2 h3 %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 1.50000000E+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 7.20000000E-01 8.50000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01