%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:09 %FLAG TITLE %FORMAT(20a4) 4-ethylphenol %FLAG POINTERS %FORMAT(10I8) 19 6 10 9 20 11 33 14 0 0 92 1 9 11 14 7 9 6 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.64000700E+00 -6.15913740E-01 -2.04818652E+00 -1.67645160E+00 -3.33103644E+00 2.18120931E+00 -3.33103644E+00 -1.67645160E+00 -9.08928324E+00 6.52358340E-01 6.52358340E-01 6.52358340E-01 8.21825730E-01 8.21825730E-01 2.43632151E+00 2.56934430E+00 2.56934430E+00 2.43632151E+00 7.61327694E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 2 2 3 4 4 4 4 4 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 12 14 10 8 8 6 6 3 4 3 2 1 1 1 1 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) 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 3.86100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 1.36200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32500000E+01 4.63700000E+01 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 6.98500000E+01 4.88500000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.95634040E+00 1.92073567E+00 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 2.09334880E+00 1.91061275E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 3.62500000E+00 1.55555556E-01 9.00000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 7.91544157E+05 7.01803794E+05 5.81803229E+05 9.71708117E+04 8.61541883E+04 6.82786631E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.00750218E+04 6.55825601E+03 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.93079947E+02 6.14502845E+02 6.99746810E+02 1.26919150E+02 1.12529845E+02 1.25287818E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.16187983E+02 2.00642027E+01 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 9 42 5 12 45 5 18 48 5 21 51 5 24 54 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 21 4 6 9 4 9 12 4 12 15 4 15 18 4 15 24 6 18 21 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 6 3 36 4 6 3 39 4 6 21 51 6 6 9 42 6 9 12 45 6 12 9 42 6 15 12 45 6 15 18 48 6 15 24 54 8 18 21 51 6 21 18 48 6 27 0 30 9 27 0 33 9 30 0 33 9 36 3 39 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 21 3 3 6 9 3 6 21 18 5 6 9 12 5 9 6 21 5 9 12 15 5 12 15 18 5 12 15 24 7 15 18 21 5 18 15 24 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 21 51 2 3 6 9 42 2 27 0 3 6 3 30 0 3 6 3 33 0 3 6 3 6 21 18 48 2 6 9 12 45 2 9 6 3 36 1 9 6 3 39 1 9 6 21 51 2 12 15 18 48 2 12 15 24 54 4 15 12 9 42 2 15 18 21 51 2 18 15 12 45 2 18 15 24 54 4 21 6 3 36 1 21 6 3 39 1 21 6 9 42 2 24 15 12 45 2 24 15 18 48 2 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 42 9 12 45 2 48 18 21 51 2 6 12 -9 -42 6 9 15 -12 -45 6 15 21 -18 -48 6 6 18 -21 -51 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 21 1 0 3 6 9 1 3 6 21 18 2 3 6 9 12 2 6 21 18 15 2 6 9 -12 15 2 9 6 21 18 2 9 12 -15 18 2 9 12 15 24 2 12 9 6 21 2 12 15 -18 21 2 21 18 15 24 2 9 21 -6 -3 6 12 18 -15 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 10 11 12 13 14 3 4 5 7 8 10 11 12 13 14 15 18 4 5 6 7 8 10 11 12 13 14 15 16 17 18 5 6 7 8 9 13 14 15 16 18 6 7 8 9 15 16 17 19 7 8 9 15 16 17 18 19 8 9 16 17 18 19 9 13 14 15 17 18 16 17 19 11 12 13 14 12 13 14 13 14 14 0 16 0 18 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 ca ca ca ca ca ca oh hc hc hc hc hc ha ha ha ha ho %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 8.00000000E-01 %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 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