%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:39 %FLAG TITLE %FORMAT(20a4) methyl %FLAG POINTERS %FORMAT(10I8) 15 6 8 7 19 9 27 10 0 0 65 1 7 9 10 7 11 6 7 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 C2 O2 C3 C4 C5 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 2.28507642E+00 -7.97407848E+00 1.19811623E+01 -9.77626395E+00 -3.46405923E+00 -1.96436394E+00 -1.96436394E+00 9.07470540E-01 9.07470540E-01 9.07470540E-01 2.08463112E+00 1.51791759E+00 1.51791759E+00 1.51791759E+00 1.51791759E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 6 8 6 6 6 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+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 2 3 4 3 3 3 5 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 9 12 4 7 6 5 2 1 1 4 3 2 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) 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.50800000E+02 3.37300000E+02 3.45800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.48600000E+00 1.49900000E+00 1.08600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.36300000E+01 5.08400000E+01 7.59300000E+01 7.00600000E+01 6.29600000E+01 4.64200000E+01 6.88800000E+01 8.79000000E+01 4.57900000E+01 3.91800000E+01 3.85800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.00957296E+00 1.89926811E+00 2.15251549E+00 1.94569388E+00 2.05879127E+00 2.03383305E+00 2.14361431E+00 1.04719800E+00 2.05809314E+00 1.91200902E+00 1.99787925E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.40000000E+00 2.70000000E+00 0.00000000E+00 3.83333333E-01 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+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 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 6.47841731E+05 3.70622491E+05 5.74393458E+05 3.79876399E+05 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 3.25969625E+03 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 4.98586848E+03 7.51607703E+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 6.26720080E+02 5.29252520E+02 5.55666448E+02 5.64885984E+02 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 1.76949863E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 12 30 7 15 33 7 15 36 7 18 39 7 18 42 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 4 6 12 5 12 18 6 12 15 6 15 18 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 2 3 0 24 2 3 0 27 2 6 12 30 6 12 18 39 9 12 18 42 9 12 15 33 9 12 15 36 9 15 12 30 9 15 18 39 9 15 18 42 9 18 12 30 9 18 15 33 9 18 15 36 9 21 0 24 10 21 0 27 10 24 0 27 10 33 15 36 11 39 18 42 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 3 6 12 4 6 12 18 5 6 12 15 5 9 6 12 7 12 18 15 8 12 15 18 8 15 12 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 12 30 3 21 0 3 6 4 24 0 3 6 4 27 0 3 6 4 6 12 18 39 5 6 12 18 42 5 6 12 15 33 5 6 12 15 36 5 9 6 12 30 3 12 18 -15 33 5 12 18 -15 36 5 12 15 -18 39 5 12 15 -18 42 5 15 12 -18 39 5 15 12 -18 42 5 15 18 -12 30 5 18 12 -15 33 5 18 12 -15 36 5 18 15 -12 30 5 30 12 18 39 5 30 12 18 42 5 30 12 15 33 5 30 12 15 36 5 33 15 18 39 5 33 15 18 42 5 36 15 18 39 5 36 15 18 42 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 6 12 2 3 6 12 18 3 3 6 12 15 3 6 12 -18 15 5 6 12 -15 18 5 9 6 12 18 3 9 6 12 15 3 12 9 -6 -3 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 10 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 12 13 14 15 5 6 7 11 6 7 11 12 13 14 15 7 11 12 13 14 15 11 12 13 14 15 9 10 10 0 12 13 14 15 13 14 15 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) c3 os c o cx cx cx h1 h1 h1 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 %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) 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0