%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:30 %FLAG TITLE %FORMAT(20a4) (E)-but-2-enal %FLAG POINTERS %FORMAT(10I8) 11 6 6 4 12 3 15 2 0 0 40 1 4 3 2 8 11 5 8 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.51245090E+00 -1.64911815E+00 -5.04393264E+00 1.01698656E+01 -9.58492980E+00 9.62137440E-01 9.62137440E-01 9.62137440E-01 2.20672053E+00 2.72787831E+00 -2.00445300E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 8 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 4 4 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 8 4 2 3 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 5.60500000E+02 3.44300000E+02 3.63800000E+02 3.41500000E+02 6.48000000E+02 3.10500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.09200000E+00 1.33900000E+00 1.08700000E+00 1.47400000E+00 1.08900000E+00 1.21400000E+00 1.11230000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.41700000E+01 4.56600000E+01 4.70300000E+01 6.58200000E+01 4.95600000E+01 4.95700000E+01 6.92700000E+01 4.69300000E+01 4.65900000E+01 5.42800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.04727209E+00 1.92841512E+00 2.10172639E+00 2.11359463E+00 2.11516543E+00 2.14535964E+00 2.00503510E+00 2.04657396E+00 2.11062757E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.65000000E+00 2.17500000E+00 0.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 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 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 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 7.18621074E+04 6.37148278E+04 3.93690817E+04 5.34045360E+03 4.64559155E+03 3.76169105E+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 1.07908863E+02 9.56748258E+01 9.40124296E+01 1.81057616E+01 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 3 24 4 6 27 6 9 30 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 12 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 3 0 15 3 3 0 18 3 3 0 21 3 3 6 27 5 6 3 24 6 6 9 30 8 9 6 27 9 12 9 30 10 15 0 18 11 15 0 21 11 18 0 21 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 1 3 6 9 30 2 15 0 3 6 3 18 0 3 6 3 21 0 3 6 3 9 6 3 24 1 12 9 6 27 2 15 0 3 24 3 18 0 3 24 3 21 0 3 24 3 24 3 6 27 1 27 6 9 30 2 0 6 -3 -24 4 9 3 -6 -27 4 6 30 -9 -12 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 12 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 5 9 10 11 10 11 7 8 9 8 9 9 10 11 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 c2 ce c o hc hc hc ha ha h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0