%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:58 %FLAG TITLE %FORMAT(20a4) methyl %FLAG POINTERS %FORMAT(10I8) 18 6 8 10 16 12 24 17 0 0 78 1 10 12 17 7 9 6 7 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 C2 O2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 2.29236534E+00 -8.00323416E+00 1.17624946E+01 -9.77261949E+00 -2.37983238E+00 -1.34298351E+00 -2.63312235E+00 -1.80947439E+00 -2.63312235E+00 -1.34298351E+00 9.14759460E-01 9.14759460E-01 9.14759460E-01 2.78983413E+00 2.53289970E+00 2.47641057E+00 2.53289970E+00 2.78983413E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 6 8 6 6 6 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 1.20100000E+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 3 3 3 5 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 8 11 3 9 8 7 7 5 4 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) 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.36300000E+01 5.08400000E+01 7.59300000E+01 6.87800000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.00957296E+00 1.89926811E+00 2.15251549E+00 2.01655428E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.40000000E+00 2.70000000E+00 1.00000000E+00 3.83333333E-01 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 8.59947003E+04 4.68711055E+04 7.62451550E+04 4.77908183E+04 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 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 1.18043746E+02 9.73010751E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 15 39 7 18 42 7 21 45 7 24 48 7 27 51 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 4 6 12 5 12 27 6 12 15 6 15 18 6 18 21 6 21 24 6 24 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 30 2 3 0 33 2 3 0 36 2 12 27 51 8 12 15 39 8 15 18 42 8 18 15 39 8 18 21 45 8 21 18 42 8 21 24 48 8 24 21 45 8 24 27 51 8 27 24 48 8 30 0 33 9 30 0 36 9 33 0 36 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 3 6 12 4 6 12 27 5 6 12 15 5 9 6 12 6 12 27 24 7 12 15 18 7 15 12 27 7 15 18 21 7 18 21 24 7 21 24 27 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 6 12 27 51 5 6 12 15 39 5 12 27 24 48 5 12 15 18 42 5 15 12 27 51 5 15 18 21 45 5 18 21 24 48 5 21 18 15 39 5 21 24 27 51 5 24 21 18 42 5 27 12 15 39 5 27 24 21 45 5 39 15 18 42 5 42 18 21 45 5 45 21 24 48 5 48 24 27 51 5 12 18 -15 -39 6 15 21 -18 -42 6 18 24 -21 -45 6 21 27 -24 -48 6 12 24 -27 -51 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 6 12 2 3 6 12 27 3 3 6 12 15 3 6 12 27 24 5 6 12 15 18 5 9 6 12 27 3 9 6 12 15 3 12 27 24 21 5 12 15 -18 21 5 15 12 27 24 5 15 18 -21 24 5 18 15 12 27 5 18 21 -24 27 5 12 9 -6 -3 6 6 15 -12 -27 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 11 12 13 3 4 5 6 10 11 12 13 4 5 6 7 9 10 11 12 13 14 18 5 6 10 6 7 8 9 10 14 15 17 18 7 8 9 10 14 15 16 18 8 9 10 14 15 16 17 9 10 14 15 16 17 18 10 15 16 17 18 14 16 17 18 12 13 13 0 15 16 17 18 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 ca ca ca ca ca ca h1 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.70000000E+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 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