%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:35 %FLAG TITLE %FORMAT(20a4) nonan-2-one %FLAG POINTERS %FORMAT(10I8) 28 4 18 9 42 9 64 16 0 0 146 1 9 9 16 4 7 10 4 0 0 0 0 0 0 0 0 0 28 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.67645160E+00 -1.45778400E+00 -1.42862832E+00 -1.42498386E+00 -1.40311710E+00 -1.37213919E+00 -3.30005853E+00 1.02719105E+01 -9.69244137E+00 -3.73374927E+00 5.97691440E-01 5.97691440E-01 5.97691440E-01 7.05203010E-01 7.05203010E-01 6.90625170E-01 6.90625170E-01 7.58047680E-01 7.58047680E-01 6.79691790E-01 6.79691790E-01 9.98582040E-01 9.98582040E-01 1.16440497E+00 1.16440497E+00 1.14436044E+00 1.14436044E+00 1.14436044E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 6 1 1 1 1 1 1 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 1.20100000E+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 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 1 1 1 2 3 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 13 13 12 12 9 6 5 4 3 2 3 2 3 2 3 2 3 2 3 2 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) 2.00000000E-01 2.50000000E-01 1.80000000E-01 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) 1.00000000E+00 2.00000000E+00 3.00000000E+00 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) 3.14159400E+00 3.14159400E+00 0.00000000E+00 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 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 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 30 2 0 33 2 0 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 12 57 2 12 60 2 15 63 2 15 66 2 18 69 2 18 72 2 27 75 2 27 78 2 27 81 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 1 15 18 1 18 21 3 21 24 4 21 27 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 3 0 30 2 3 0 33 2 3 0 36 2 3 6 45 2 3 6 48 2 6 3 39 2 6 3 42 2 6 9 51 2 6 9 54 2 9 6 45 2 9 6 48 2 9 12 57 2 9 12 60 2 12 9 51 2 12 9 54 2 12 15 63 2 12 15 66 2 15 12 57 2 15 12 60 2 15 18 69 2 15 18 72 2 18 15 63 2 18 15 66 2 21 18 69 6 21 18 72 6 21 27 75 6 21 27 78 6 21 27 81 6 30 0 33 7 30 0 36 7 33 0 36 7 39 3 42 7 45 6 48 7 51 9 54 7 57 12 60 7 63 15 66 7 69 18 72 7 75 27 78 7 75 27 81 7 78 27 81 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 1 12 15 18 1 15 18 21 3 18 21 24 4 18 21 27 5 24 21 27 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 4 0 3 6 48 4 3 6 9 51 4 3 6 9 54 4 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 6 9 12 57 4 6 9 12 60 4 9 6 3 39 4 9 6 3 42 4 9 12 15 63 4 9 12 15 66 4 12 9 6 45 4 12 9 6 48 4 12 15 18 69 4 12 15 18 72 4 15 12 9 51 4 15 12 9 54 4 18 15 12 57 4 18 15 12 60 4 18 21 27 75 6 18 21 27 78 6 18 21 27 81 6 21 18 15 63 5 21 18 15 66 5 24 21 18 69 7 24 21 -18 69 8 24 21 18 72 7 24 21 -18 72 8 24 21 27 75 7 24 21 -27 75 8 24 21 27 78 7 24 21 -27 78 8 24 21 27 81 7 24 21 -27 81 8 27 21 18 69 6 27 21 18 72 6 30 0 3 39 9 30 0 3 42 9 33 0 3 39 9 33 0 3 42 9 36 0 3 39 9 36 0 3 42 9 39 3 6 45 9 39 3 6 48 9 42 3 6 45 9 42 3 6 48 9 45 6 9 51 9 45 6 9 54 9 48 6 9 51 9 48 6 9 54 9 51 9 12 57 9 51 9 12 60 9 54 9 12 57 9 54 9 12 60 9 57 12 15 63 9 57 12 15 66 9 60 12 15 63 9 60 12 15 66 9 63 15 18 69 9 63 15 18 72 9 66 15 18 69 9 66 15 18 72 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 9 12 15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 15 18 21 5 15 18 21 24 6 15 18 21 27 6 18 27 -21 -24 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 16 17 3 4 5 11 12 13 14 15 16 17 18 19 4 5 6 11 12 13 14 15 16 17 18 19 20 21 5 6 7 14 15 16 17 18 19 20 21 22 23 6 7 8 16 17 18 19 20 21 22 23 24 25 7 8 9 10 18 19 20 21 22 23 24 25 8 9 10 20 21 22 23 24 25 26 27 28 9 10 22 23 24 25 26 27 28 10 24 25 26 27 28 24 25 26 27 28 12 13 14 15 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 0 27 28 28 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 c3 c3 c3 c o c3 hc hc hc hc hc hc 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 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 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 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 1.70000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0