%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:04:49 %FLAG TITLE %FORMAT(20a4) methyl_cyclopropyl_ketone %FLAG POINTERS %FORMAT(10I8) 14 4 8 6 19 8 33 7 0 0 64 1 6 8 7 6 10 5 5 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 1.07274680E+01 -1.93338603E+00 -1.93338603E+00 -4.48997472E+00 -3.53877066E+00 -9.64688562E+00 1.41405048E+00 1.41405048E+00 1.41405048E+00 1.41405048E+00 1.73111850E+00 1.14253821E+00 1.14253821E+00 1.14253821E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1 1 1 2 3 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 9 8 10 5 4 4 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.50800000E+02 3.28300000E+02 6.48000000E+02 3.37300000E+02 3.45800000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.48600000E+00 1.50800000E+00 1.21400000E+00 1.49900000E+00 1.08600000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.26000000E+01 4.60000000E+01 4.72000000E+01 8.53000000E+01 4.58000000E+01 7.16630000E+01 6.85820000E+01 6.80000000E+01 3.86000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.54898038E+00 2.06821605E+00 1.91427794E+00 1.11264788E+00 2.05809314E+00 1.57646932E+00 1.67490593E+00 2.14867576E+00 1.99787925E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 18 5 3 21 5 6 24 5 6 27 5 9 30 5 12 33 6 12 36 6 12 39 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 2 0 15 3 3 6 4 3 9 4 6 9 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 30 2 0 12 33 3 0 12 36 3 0 12 39 3 3 6 24 5 3 6 27 5 3 9 30 5 6 3 18 5 6 3 21 5 6 9 30 5 9 3 18 5 9 3 21 5 9 6 24 5 9 6 27 5 18 3 21 9 24 6 27 9 33 12 36 10 33 12 39 10 36 12 39 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 6 1 3 6 9 4 3 9 6 4 6 3 9 4 9 0 12 6 9 0 15 7 12 0 15 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 18 1 0 9 3 21 1 0 9 6 24 1 0 9 6 27 1 3 6 -9 30 1 3 9 -6 24 1 3 9 -6 27 1 6 3 -9 30 1 6 9 -3 18 1 6 9 -3 21 1 9 0 12 33 2 9 0 12 36 2 9 0 12 39 2 9 3 -6 24 1 9 3 -6 27 1 9 6 -3 18 1 9 6 -3 21 1 12 0 9 30 2 15 0 9 30 2 15 0 12 33 3 15 0 -12 33 4 15 0 12 36 3 15 0 -12 36 4 15 0 12 39 3 15 0 -12 39 4 18 3 6 24 1 18 3 6 27 1 18 3 9 30 1 21 3 6 24 1 21 3 6 27 1 21 3 9 30 1 24 6 9 30 1 27 6 9 30 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 -3 6 1 0 9 -6 3 1 12 0 9 3 2 15 0 9 3 2 12 0 9 6 2 15 0 9 6 2 15 0 -12 -9 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 5 6 7 8 9 10 11 12 13 14 6 11 12 13 14 11 12 13 14 8 9 10 11 9 10 11 10 11 11 0 13 14 14 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c cx cx cx c3 o 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01