%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:44 %FLAG TITLE %FORMAT(20a4) 4-methylpentan-2-one %FLAG POINTERS %FORMAT(10I8) 19 4 12 6 26 7 40 5 0 0 93 1 6 7 5 4 7 7 4 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.69831836E+00 -1.06053786E+00 -1.69831836E+00 -3.34014759E+00 1.03375108E+01 -9.73617489E+00 -3.68090460E+00 6.90625170E-01 6.90625170E-01 6.90625170E-01 8.34581340E-01 6.90625170E-01 6.90625170E-01 6.90625170E-01 1.22453856E+00 1.22453856E+00 1.14982713E+00 1.14982713E+00 1.14982713E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 8 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 1.60000000E+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 1 2 3 1 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 14 11 15 8 6 5 3 2 1 5 2 1 1 1 1 2 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 3.28300000E+02 6.48000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.21400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.37900000E+01 6.80300000E+01 6.28200000E+01 4.72000000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92911325E+00 2.14867576E+00 2.02545547E+00 1.91427794E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 1.55555556E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 6.47841731E+05 5.74393458E+05 3.79876399E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 6 33 2 6 36 2 6 39 2 9 42 2 9 45 2 18 48 2 18 51 2 18 54 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 9 12 3 12 15 4 12 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 3 0 21 2 3 0 24 2 3 0 27 2 3 6 33 2 3 6 36 2 3 6 39 2 3 9 42 2 3 9 45 2 6 3 30 2 9 3 30 2 12 9 42 6 12 9 45 6 12 18 48 6 12 18 51 6 12 18 54 6 21 0 24 7 21 0 27 7 24 0 27 7 33 6 36 7 33 6 39 7 36 6 39 7 42 9 45 7 48 18 51 7 48 18 54 7 51 18 54 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 9 12 3 6 3 9 1 9 12 15 4 9 12 18 5 15 12 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 33 1 0 3 6 36 1 0 3 6 39 1 0 3 9 42 1 0 3 9 45 1 21 0 3 6 1 24 0 3 6 1 27 0 3 6 1 6 3 9 42 1 6 3 9 45 1 21 0 3 9 1 24 0 3 9 1 27 0 3 9 1 9 3 6 33 1 9 3 6 36 1 9 3 6 39 1 9 12 18 48 3 9 12 18 51 3 9 12 18 54 3 12 9 3 30 2 15 12 9 42 4 15 12 -9 42 5 15 12 9 45 4 15 12 -9 45 5 15 12 18 48 4 15 12 -18 48 5 15 12 18 51 4 15 12 -18 51 5 15 12 18 54 4 15 12 -18 54 5 18 12 9 42 3 18 12 9 45 3 21 0 3 30 6 24 0 3 30 6 27 0 3 30 6 30 3 6 33 6 30 3 6 36 6 30 3 6 39 6 30 3 9 42 6 30 3 9 45 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 3 9 12 15 3 3 9 12 18 3 6 3 9 12 2 9 18 -12 -15 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 10 11 12 13 14 15 16 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4 5 8 9 10 11 12 13 14 15 16 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 11 15 16 17 18 19 7 15 16 17 18 19 15 16 17 18 19 9 10 11 10 11 11 12 13 14 15 16 13 14 14 0 16 0 18 19 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 c3 c3 c o c3 hc hc hc hc hc hc hc 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 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 1.50000000E+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 8.50000000E-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