%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:17 %FLAG TITLE %FORMAT(20a4) 4_isopropyltoluene@0 %FLAG POINTERS %FORMAT(10I8) 24 4 14 10 29 13 44 16 0 0 121 1 10 13 16 5 8 6 4 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -2.35978785E+00 -2.35978785E+00 -2.23952067E+00 -2.23952067E+00 -1.29196107E+00 -1.24276086E+00 -1.08240462E+00 -1.54525104E+00 -1.54525104E+00 1.68556275E+00 2.36161008E+00 2.36161008E+00 2.37801015E+00 2.37801015E+00 7.70803290E-01 7.70803290E-01 7.70803290E-01 2.58756660E-01 2.58756660E-01 2.58756660E-01 2.58756660E-01 2.58756660E-01 2.58756660E-01 8.80137090E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 11 10 9 14 5 9 8 9 1 1 1 1 2 1 1 3 2 1 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 4.70000000E+01 6.25000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.92248100E+00 2.00032271E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 9 39 2 18 42 4 18 45 4 18 48 4 21 51 4 21 54 4 21 57 4 24 60 4 24 63 4 24 66 4 27 69 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 27 3 21 27 5 24 27 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 36 2 3 9 39 2 6 0 30 2 9 3 33 2 12 0 30 2 12 3 33 2 12 18 42 4 12 18 45 4 12 18 48 4 15 6 36 2 15 9 39 2 15 27 69 4 21 27 69 7 24 27 69 7 27 21 51 7 27 21 54 7 27 21 57 7 27 24 60 7 27 24 63 7 27 24 66 7 42 18 45 8 42 18 48 8 45 18 48 8 51 21 54 8 51 21 57 8 54 21 57 8 60 24 63 8 60 24 66 8 63 24 66 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 27 3 9 3 12 1 9 15 27 3 15 27 21 5 15 27 24 5 21 27 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 33 1 0 12 18 42 2 0 12 18 45 2 0 12 18 48 2 30 0 12 3 1 3 12 18 42 2 3 12 18 45 2 3 12 18 48 2 6 15 9 39 1 6 15 27 69 2 9 15 6 36 1 9 15 27 69 2 12 0 6 36 1 12 3 9 39 1 30 0 6 15 1 15 9 3 33 1 15 27 21 51 3 15 27 21 54 3 15 27 21 57 3 15 27 24 60 3 15 27 24 63 3 15 27 24 66 3 30 0 12 18 1 18 12 3 33 1 21 27 24 60 4 21 27 24 63 4 21 27 24 66 4 24 27 21 51 4 24 27 21 54 4 24 27 21 57 4 27 15 6 36 1 27 15 9 39 1 30 0 6 36 1 33 3 9 39 1 51 21 27 69 5 54 21 27 69 5 57 21 27 69 5 60 24 27 69 5 63 24 27 69 5 66 24 27 69 5 30 0 -12 -6 6 9 12 -3 -33 6 0 15 -6 -36 6 3 15 -9 -39 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 27 1 0 12 -3 9 1 3 9 15 6 1 3 9 15 27 1 6 0 -12 3 1 6 0 12 18 1 6 15 27 21 2 6 15 27 24 2 9 3 12 18 1 9 15 27 21 2 9 15 27 24 2 12 0 6 15 1 12 3 -9 15 1 0 3 -12 -18 6 27 6 -15 -9 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 10 11 12 13 15 16 17 3 4 5 6 7 10 11 12 14 15 16 17 4 5 6 7 8 9 10 11 13 14 24 5 6 7 8 9 10 12 13 14 24 6 7 11 12 13 14 15 16 17 8 9 10 11 12 13 14 18 19 20 21 22 23 24 11 12 15 16 17 9 10 18 19 20 21 22 23 24 10 18 19 20 21 22 23 24 13 14 18 19 20 21 22 23 24 13 14 0 0 16 17 17 0 19 20 24 20 24 24 22 23 24 23 24 24 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 c3 c3 c3 ha ha ha ha hc hc hc hc hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01