%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:13 %FLAG TITLE %FORMAT(20a4) ethyl %FLAG POINTERS %FORMAT(10I8) 21 7 10 11 21 13 35 19 0 0 96 1 11 13 19 9 13 11 8 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 O2 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.81311885E+00 2.42903259E+00 -7.95767841E+00 1.18007615E+01 -9.76897503E+00 -2.43996597E+00 -1.33387236E+00 -2.64041127E+00 -1.81494108E+00 -2.64041127E+00 -1.33387236E+00 8.63737020E-01 8.63737020E-01 8.63737020E-01 9.00181620E-01 9.00181620E-01 2.79530082E+00 2.53472193E+00 2.46547719E+00 2.53472193E+00 2.79530082E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 8 6 6 6 6 6 6 1 1 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 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 3 3 3 3 3 3 5 5 5 6 6 7 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 10 10 3 9 8 7 7 5 4 4 3 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.34300000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.36300000E+01 5.08400000E+01 7.59300000E+01 6.87800000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.00957296E+00 1.89926811E+00 2.15251549E+00 2.01655428E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 0.00000000E+00 1.00000000E+00 3.83333333E-01 3.62500000E+00 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 0.00000000E+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 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 2.00000000E+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 6.28541240E+05 3.61397723E+05 9.24822270E+05 5.57281136E+05 8.19971662E+05 6.47841731E+05 3.70622491E+05 5.74393458E+05 3.79876399E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.98586848E+03 3.25969625E+03 8.59947003E+04 4.68711055E+04 7.62451550E+04 4.77908183E+04 6.55825601E+03 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 5.99015525E+02 5.19163331E+02 5.31102864E+02 6.26720080E+02 5.29252520E+02 5.55666448E+02 5.64885984E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.76949863E+01 1.43076527E+01 1.18043746E+02 9.73010751E+01 1.04660679E+02 1.03580945E+02 2.00642027E+01 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 3 42 4 3 45 4 18 48 9 21 51 9 24 54 9 27 57 9 30 60 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 12 6 9 15 7 15 30 8 15 18 8 18 21 8 21 24 8 24 27 8 27 30 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 3 45 2 3 0 33 3 3 0 36 3 3 0 39 3 6 3 42 5 6 3 45 5 15 30 60 11 15 18 48 11 18 21 51 11 21 18 48 11 21 24 54 11 24 21 51 11 24 27 57 11 27 24 54 11 27 30 60 11 30 27 57 11 33 0 36 12 33 0 39 12 36 0 39 12 42 3 45 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 6 6 9 15 7 9 15 30 8 9 15 18 8 12 9 15 9 15 30 27 10 15 18 21 10 18 15 30 10 18 21 24 10 21 24 27 10 24 27 30 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 33 0 3 6 5 33 0 -3 6 6 36 0 3 6 5 36 0 -3 6 6 39 0 3 6 5 39 0 -3 6 6 9 6 3 42 8 9 6 3 45 8 9 15 30 60 9 9 15 18 48 9 15 30 27 57 9 15 18 21 51 9 18 15 30 60 9 18 21 24 54 9 21 24 27 57 9 24 21 18 48 9 24 27 30 60 9 27 24 21 51 9 30 15 18 48 9 30 27 24 54 9 33 0 3 42 10 33 0 3 45 10 36 0 3 42 10 36 0 3 45 10 39 0 3 42 10 39 0 3 45 10 48 18 21 51 9 51 21 24 54 9 54 24 27 57 9 57 27 30 60 9 15 21 -18 -48 11 18 24 -21 -51 11 21 27 -24 -54 11 24 30 -27 -57 11 15 27 -30 -60 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 3 6 9 12 3 3 6 -9 12 4 3 6 9 15 4 6 9 15 30 7 6 9 15 18 7 9 15 30 27 9 9 15 18 21 9 12 9 15 30 7 12 9 15 18 7 15 30 27 24 9 15 18 -21 24 9 18 15 30 27 9 18 21 -24 27 9 21 18 15 30 9 21 24 -27 30 9 15 12 -9 -6 11 9 18 -15 -30 11 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 12 13 14 15 16 3 4 5 6 12 13 14 15 16 4 5 6 7 11 12 13 14 15 16 5 6 7 8 10 11 15 16 17 21 6 7 11 7 8 9 10 11 17 18 20 21 8 9 10 11 17 18 19 21 9 10 11 17 18 19 20 10 11 17 18 19 20 21 11 18 19 20 21 17 19 20 21 13 14 15 16 14 15 16 15 16 16 0 18 19 20 21 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 os c o ca ca ca ca ca ca hc hc hc h1 h1 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 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 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 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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0