%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:53 %FLAG TITLE %FORMAT(20a4) acetone %FLAG POINTERS %FORMAT(10I8) 10 4 6 3 12 3 18 1 0 0 38 1 3 3 1 3 4 4 4 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -3.69548244E+00 1.02700883E+01 -9.76350834E+00 -3.69548244E+00 1.14800490E+00 1.14800490E+00 1.14800490E+00 1.14800490E+00 1.14800490E+00 1.14800490E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 1 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 6 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) 3.28300000E+02 3.37300000E+02 6.48000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.21400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.80300000E+01 6.28200000E+01 4.72000000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14867576E+00 2.02545547E+00 1.91427794E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 12 2 0 15 2 0 18 2 9 21 2 9 24 2 9 27 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 9 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 12 3 3 0 15 3 3 0 18 3 3 9 21 3 3 9 24 3 3 9 27 3 12 0 15 4 12 0 18 4 15 0 18 4 21 9 24 4 21 9 27 4 24 9 27 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 6 3 9 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 21 1 0 3 9 24 1 0 3 9 27 1 12 0 3 6 2 12 0 -3 6 3 15 0 3 6 2 15 0 -3 6 3 18 0 3 6 2 18 0 -3 6 3 6 3 9 21 2 6 3 -9 21 3 6 3 9 24 2 6 3 -9 24 3 6 3 9 27 2 6 3 -9 27 3 12 0 3 9 1 15 0 3 9 1 18 0 3 9 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 -3 -6 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 5 6 7 8 9 10 6 7 7 0 9 10 10 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 c o c3 hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.70000000E+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 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0