%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:35 %FLAG TITLE %FORMAT(20a4) propylbenzene %FLAG POINTERS %FORMAT(10I8) 21 4 12 9 26 10 42 12 0 0 104 1 9 10 12 5 8 6 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.70378505E+00 -1.40311710E+00 -6.83336250E-01 -1.41222825E+00 -2.32698771E+00 -2.34156555E+00 -2.43449928E+00 -2.34156555E+00 -2.32698771E+00 6.08624820E-01 6.08624820E-01 6.08624820E-01 7.89025590E-01 7.89025590E-01 8.52803640E-01 8.52803640E-01 2.37983238E+00 2.36889900E+00 2.36343231E+00 2.36889900E+00 2.37983238E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 %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 1.00800000E+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 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 14 13 10 7 7 5 6 4 3 2 3 2 1 1 1 1 1 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.23500000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.32500000E+01 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.95634040E+00 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.60000000E-01 0.00000000E+00 3.62500000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+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 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 6 42 2 6 45 2 12 48 5 15 51 5 18 54 5 21 57 5 24 60 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 9 24 4 9 12 4 12 15 4 15 18 4 18 21 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 2 3 0 30 2 3 0 33 2 3 6 42 2 3 6 45 2 6 3 36 2 6 3 39 2 9 6 42 5 9 6 45 5 9 24 60 7 9 12 48 7 12 15 51 7 15 12 48 7 15 18 54 7 18 15 51 7 18 21 57 7 21 18 54 7 21 24 60 7 24 21 57 7 27 0 30 8 27 0 33 8 30 0 33 8 36 3 39 8 42 6 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 6 9 24 4 6 9 12 4 9 24 21 6 9 12 15 6 12 9 24 6 12 15 18 6 15 18 21 6 18 21 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 2 0 3 6 45 2 27 0 3 6 2 30 0 3 6 2 33 0 3 6 2 6 9 24 60 4 6 9 12 48 4 9 6 3 36 1 9 6 3 39 1 9 24 21 57 4 9 12 15 51 4 12 9 6 42 3 12 9 6 45 3 12 9 24 60 4 12 15 18 54 4 15 18 21 57 4 18 15 12 48 4 18 21 24 60 4 21 18 15 51 4 24 9 6 42 3 24 9 6 45 3 24 9 12 48 4 24 21 18 54 4 27 0 3 36 5 27 0 3 39 5 30 0 3 36 5 30 0 3 39 5 33 0 3 36 5 33 0 3 39 5 36 3 6 42 5 36 3 6 45 5 39 3 6 42 5 39 3 6 45 5 48 12 15 51 4 51 15 18 54 4 54 18 21 57 4 57 21 24 60 4 9 15 -12 -48 6 12 18 -15 -51 6 15 21 -18 -54 6 18 24 -21 -57 6 9 21 -24 -60 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 24 3 3 6 9 12 3 6 9 24 21 4 6 9 12 15 4 9 24 21 18 4 9 12 -15 18 4 12 9 24 21 4 12 15 -18 21 4 15 12 9 24 4 15 18 -21 24 4 12 24 -9 -6 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 10 11 12 13 14 15 16 3 4 5 9 10 11 12 13 14 15 16 4 5 6 8 9 10 11 12 13 14 15 16 17 21 5 6 7 8 9 13 14 15 16 17 18 20 21 6 7 8 9 15 16 17 18 19 21 7 8 9 17 18 19 20 8 9 17 18 19 20 21 9 18 19 20 21 15 16 17 19 20 21 11 12 13 14 12 13 14 13 14 14 15 16 15 16 16 0 18 19 20 21 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 ca ca ca ca ca ca hc hc hc hc hc hc hc ha ha ha ha ha %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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %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 1.30000000E+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 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 %FLAG IPOL %FORMAT(1I8) 0