%VERSION VERSION_STAMP = V0001.000 DATE = 07/20/11 15:13:32 %FLAG TITLE %FORMAT(20a4) toluene %FLAG POINTERS %FORMAT(10I8) 15 4 8 7 16 8 27 9 0 0 69 1 7 8 9 4 5 3 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.45454381E+00 -2.30876541E+00 -2.30876541E+00 -2.38529907E+00 -2.38529907E+00 -1.23182748E+00 -1.10244915E+00 2.36707677E+00 2.36343231E+00 2.36343231E+00 2.37072123E+00 2.37072123E+00 7.79914440E-01 7.79914440E-01 7.79914440E-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 1.00800000E+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 3 3 3 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 10 9 8 5 2 1 1 1 1 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) R0_ %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 4.70000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.92248100E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 21 2 3 24 2 6 27 2 9 30 2 12 33 2 18 36 4 18 39 4 18 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 6 27 2 3 0 21 2 3 9 30 2 6 0 21 2 6 12 33 2 9 3 24 2 12 6 27 2 15 9 30 2 15 12 33 2 15 18 36 4 15 18 39 4 15 18 42 4 36 18 39 5 36 18 42 5 39 18 42 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 1 0 6 12 33 1 3 0 6 27 1 6 0 3 24 1 21 0 3 9 1 9 15 12 33 1 9 15 18 36 2 9 15 18 39 2 9 15 18 42 2 21 0 6 12 1 12 15 9 30 1 12 15 18 36 2 12 15 18 39 2 12 15 18 42 2 15 9 3 24 1 15 12 6 27 1 18 15 9 30 1 18 15 12 33 1 21 0 3 24 1 21 0 6 27 1 24 3 9 30 1 27 6 12 33 1 21 0 -6 -3 3 0 9 -3 -24 3 0 12 -6 -27 3 3 15 -9 -30 3 6 15 -12 -33 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 12 -15 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 12 5 6 7 8 9 11 12 13 14 15 6 7 8 10 11 12 13 14 15 7 9 10 11 12 13 14 15 11 12 13 14 15 9 10 11 12 0 0 14 15 15 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 ha ha ha ha ha hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01