%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:19 %FLAG TITLE %FORMAT(20a4) cyclohexanone %FLAG POINTERS %FORMAT(10I8) 17 4 10 7 25 8 44 13 0 0 97 1 7 8 13 4 7 10 4 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.51245090E+00 -1.32111675E+00 -3.30005853E+00 1.03684887E+01 -9.71066367E+00 -3.30005853E+00 -1.32111675E+00 8.20003500E-01 8.20003500E-01 8.63737020E-01 8.63737020E-01 1.25187201E+00 1.25187201E+00 1.25187201E+00 1.25187201E+00 8.63737020E-01 8.63737020E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 8 6 6 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 1.60000000E+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 1 2 3 1 1 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 13 12 11 6 9 8 5 4 3 2 1 1 3 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) 1.55555556E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-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 1.00000000E+00 2.00000000E+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 3.14159400E+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 21 2 0 24 2 3 27 2 3 30 2 6 33 2 6 36 2 15 39 2 15 42 2 18 45 2 18 48 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 3 1 3 6 1 6 9 3 9 12 4 9 15 3 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 45 2 0 18 48 2 0 3 27 2 0 3 30 2 3 0 21 2 3 0 24 2 3 6 33 2 3 6 36 2 6 3 27 2 6 3 30 2 9 6 33 6 9 6 36 6 9 15 39 6 9 15 42 6 15 18 45 2 15 18 48 2 18 0 21 2 18 0 24 2 18 15 39 2 18 15 42 2 21 0 24 7 27 3 30 7 33 6 36 7 39 15 42 7 45 18 48 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 1 0 3 6 1 3 0 18 1 3 6 9 3 6 9 12 4 6 9 15 5 9 15 18 3 12 9 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 15 39 2 0 18 15 42 2 0 3 6 33 2 0 3 6 36 2 3 0 18 45 2 3 0 18 48 2 21 0 3 6 2 24 0 3 6 2 6 9 15 39 6 6 9 15 42 6 9 6 3 27 1 9 6 3 30 1 9 15 18 45 1 9 15 18 48 1 12 9 6 33 7 12 9 -6 33 8 12 9 6 36 7 12 9 -6 36 8 12 9 15 39 7 12 9 -15 39 8 12 9 15 42 7 12 9 -15 42 8 15 9 6 33 6 15 9 6 36 6 21 0 18 15 2 24 0 18 15 2 18 0 3 27 2 18 0 3 30 2 21 0 18 45 9 21 0 18 48 9 21 0 3 27 9 21 0 3 30 9 24 0 18 45 9 24 0 18 48 9 24 0 3 27 9 24 0 3 30 9 27 3 6 33 9 27 3 6 36 9 30 3 6 33 9 30 3 6 36 9 39 15 18 45 9 39 15 18 48 9 42 15 18 45 9 42 15 18 48 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 15 9 1 0 3 -6 9 1 3 0 18 15 3 3 0 -18 15 4 3 0 -18 15 5 3 6 9 12 6 3 6 -9 15 6 18 0 3 6 3 18 0 -3 6 4 18 0 -3 6 5 6 9 -15 18 6 12 9 15 18 6 6 15 -9 -12 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 11 12 13 14 15 16 17 3 4 5 6 7 8 9 10 11 12 13 16 17 4 5 6 7 8 9 10 11 12 13 14 15 5 6 7 10 11 12 13 14 15 16 17 6 7 12 13 14 15 7 8 9 12 13 14 15 16 17 8 9 10 11 14 15 16 17 9 10 11 16 17 10 11 16 17 11 12 13 12 13 13 0 15 16 17 16 17 17 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 c o c3 c3 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 7.20000000E-01 7.20000000E-01 8.50000000E-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