%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:52 %FLAG TITLE %FORMAT(20a4) 1-phenylethanone %FLAG POINTERS %FORMAT(10I8) 17 5 8 9 16 11 30 14 0 0 77 1 9 11 14 6 8 7 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -3.61165986E+00 1.04942226E+01 -9.70519698E+00 -3.16703574E+00 -1.57076226E+00 -2.56934430E+00 -1.91698596E+00 -2.56934430E+00 -1.57076226E+00 1.18262727E+00 1.18262727E+00 1.18262727E+00 2.61125559E+00 2.48916618E+00 2.43996597E+00 2.48916618E+00 2.61125559E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 2 2 2 2 2 2 4 4 4 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 11 6 12 8 7 7 5 4 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 3.49700000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.80300000E+01 6.25900000E+01 4.72000000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14867576E+00 2.06891418E+00 1.91427794E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+00 3.62500000E+00 8.00000000E-01 8.00000000E-02 0.00000000E+00 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+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 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 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 8.59947003E+04 7.62451550E+04 4.77908183E+04 6.55825601E+03 5.71629601E+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 1.18043746E+02 1.04660679E+02 1.03580945E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 12 36 6 15 39 6 18 42 6 21 45 6 24 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 3 9 4 9 24 5 9 12 5 12 15 5 15 18 5 18 21 5 21 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 27 3 3 0 30 3 3 0 33 3 9 24 48 7 9 12 36 7 12 15 39 7 15 12 36 7 15 18 42 7 18 15 39 7 18 21 45 7 21 18 42 7 21 24 48 7 24 21 45 7 27 0 30 8 27 0 33 8 30 0 33 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 24 4 3 9 12 4 6 3 9 5 9 24 21 6 9 12 15 6 12 9 24 6 12 15 18 6 15 18 21 6 18 21 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 9 24 48 2 3 9 12 36 2 27 0 3 6 3 27 0 -3 6 4 30 0 3 6 3 30 0 -3 6 4 33 0 3 6 3 33 0 -3 6 4 27 0 3 9 5 30 0 3 9 5 33 0 3 9 5 9 24 21 45 2 9 12 15 39 2 12 9 24 48 2 12 15 18 42 2 15 18 21 45 2 18 15 12 36 2 18 21 24 48 2 21 18 15 39 2 24 9 12 36 2 24 21 18 42 2 36 12 15 39 2 39 15 18 42 2 42 18 21 45 2 45 21 24 48 2 9 15 -12 -36 7 12 18 -15 -39 7 15 21 -18 -42 7 18 24 -21 -45 7 9 21 -24 -48 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 0 3 9 12 1 3 9 24 21 2 3 9 12 15 2 6 3 9 24 1 6 3 9 12 1 9 24 21 18 2 9 12 -15 18 2 12 9 24 21 2 12 15 -18 21 2 15 12 9 24 2 15 18 -21 24 2 0 9 -3 -6 6 3 12 -9 -24 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 9 10 11 12 3 4 5 6 8 9 10 11 12 13 17 4 5 9 10 11 12 5 6 7 8 9 10 11 12 13 14 16 17 6 7 8 9 13 14 15 17 7 8 9 13 14 15 16 8 9 13 14 15 16 17 9 14 15 16 17 13 15 16 17 11 12 12 0 14 15 16 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 c o ca ca ca ca ca ca hc hc hc ha ha ha ha ha %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 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 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 %FLAG IPOL %FORMAT(1I8) 0