%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:19 %FLAG TITLE %FORMAT(20a4) ethoxybenzene %FLAG POINTERS %FORMAT(10I8) 19 6 10 9 21 10 35 12 0 0 87 1 9 10 12 7 10 7 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.89147474E+00 2.29965426E+00 -6.08807043E+00 2.17938708E+00 -3.16339128E+00 -1.87325244E+00 -2.90099016E+00 -1.87325244E+00 -3.16339128E+00 8.72848170E-01 8.72848170E-01 8.72848170E-01 7.32536460E-01 7.32536460E-01 2.58027768E+00 2.40898806E+00 2.41081029E+00 2.40898806E+00 2.58027768E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 12 11 8 7 7 5 4 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 3.01500000E+02 3.35900000E+02 3.72400000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.37300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.22700000E+01 5.08400000E+01 6.97900000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.05896580E+00 1.89926811E+00 2.08043336E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 9.00000000E-01 2.50000000E-01 0.00000000E+00 3.62500000E+00 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+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 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 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 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 6.28541240E+05 3.61397723E+05 9.24822270E+05 5.57281136E+05 8.19971662E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 4.98586848E+03 3.25969625E+03 8.59947003E+04 4.68711055E+04 7.62451550E+04 6.55825601E+03 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 1.76949863E+01 1.43076527E+01 1.18043746E+02 9.73010751E+01 1.04660679E+02 2.00642027E+01 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 4 3 39 4 12 42 7 15 45 7 18 48 7 21 51 7 24 54 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 24 6 9 12 6 12 15 6 15 18 6 18 21 6 21 24 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 3 3 0 30 3 3 0 33 3 6 3 36 5 6 3 39 5 9 24 54 8 9 12 42 8 12 15 45 8 15 12 42 8 15 18 48 8 18 15 45 8 18 21 51 8 21 18 48 8 21 24 54 8 24 21 51 8 27 0 30 9 27 0 33 9 30 0 33 9 36 3 39 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 24 6 6 9 12 6 9 24 21 7 9 12 15 7 12 9 24 7 12 15 18 7 15 18 21 7 18 21 24 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 27 0 3 6 3 27 0 -3 6 4 30 0 3 6 3 30 0 -3 6 4 33 0 3 6 3 33 0 -3 6 4 6 9 24 54 5 6 9 12 42 5 9 6 3 36 1 9 6 3 39 1 9 24 21 51 5 9 12 15 45 5 12 9 24 54 5 12 15 18 48 5 15 18 21 51 5 18 15 12 42 5 18 21 24 54 5 21 18 15 45 5 24 9 12 42 5 24 21 18 48 5 27 0 3 36 6 27 0 3 39 6 30 0 3 36 6 30 0 3 39 6 33 0 3 36 6 33 0 3 39 6 42 12 15 45 5 45 15 18 48 5 48 18 21 51 5 51 21 24 54 5 9 15 -12 -42 7 12 18 -15 -45 7 15 21 -18 -48 7 18 24 -21 -51 7 9 21 -24 -54 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 24 2 3 6 9 12 2 6 9 24 21 5 6 9 12 15 5 9 24 21 18 5 9 12 -15 18 5 12 9 24 21 5 12 15 -18 21 5 15 12 9 24 5 15 18 -21 24 5 12 24 -9 -6 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 10 11 12 13 14 3 4 5 9 10 11 12 13 14 4 5 6 8 9 10 11 12 13 14 15 19 5 6 7 8 9 13 14 15 16 18 19 6 7 8 9 15 16 17 19 7 8 9 15 16 17 18 8 9 15 16 17 18 19 9 16 17 18 19 15 17 18 19 11 12 13 14 12 13 14 13 14 14 0 16 17 18 19 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 os ca ca ca ca ca ca hc hc hc h1 h1 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 %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 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0