%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:27 %FLAG TITLE %FORMAT(20a4) ethyl %FLAG POINTERS %FORMAT(10I8) 22 9 10 12 20 15 34 22 0 0 102 1 12 15 22 11 15 12 10 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 O2 C4 C5 C6 C7 C8 C9 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.82405223E+00 2.46912165E+00 -8.01234531E+00 1.18772951E+01 -9.87466437E+00 -3.10872438E+00 -6.59647260E-01 -3.69366021E+00 2.84814549E+00 -3.69366021E+00 -6.59647260E-01 -8.93986038E+00 8.60092560E-01 8.60092560E-01 8.60092560E-01 9.16581690E-01 9.16581690E-01 2.85178995E+00 2.71330047E+00 2.71330047E+00 2.85178995E+00 7.72807743E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 8 6 6 6 6 6 6 8 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 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 3 3 3 3 3 3 5 6 6 6 7 7 8 8 8 8 9 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 10 10 3 9 8 8 8 6 4 3 4 3 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 2 3 5 8 12 17 23 30 38 4 5 6 9 13 18 24 31 39 7 8 9 10 14 19 25 32 40 11 12 13 14 15 20 26 33 41 16 17 18 19 20 21 27 34 42 22 23 24 25 26 27 28 35 43 29 30 31 32 33 34 35 36 44 37 38 39 40 41 42 43 44 45 %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 3.86100000E+02 3.69600000E+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 1.36200000E+00 9.74000000E-01 %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 6.98500000E+01 4.88500000E+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 2.09334880E+00 1.91061275E+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 9.00000000E-01 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 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 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 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 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 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 7.91544157E+05 4.58874091E+05 7.01803794E+05 4.71003287E+05 5.81803229E+05 9.71708117E+04 5.33379252E+04 8.61541883E+04 5.44261042E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 3.69471530E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 8.59947003E+04 4.68711055E+04 7.62451550E+04 4.77908183E+04 6.00750218E+04 6.55825601E+03 4.33325458E+03 5.71629601E+03 0.00000000E+00 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_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 6.93079947E+02 5.89183300E+02 6.14502845E+02 6.29300710E+02 6.99746810E+02 1.26919150E+02 1.04986921E+02 1.12529845E+02 1.11805549E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 9.21192136E+01 1.03606917E+02 1.76949863E+01 1.43076527E+01 1.18043746E+02 9.73010751E+01 1.04660679E+02 1.03580945E+02 1.16187983E+02 2.00642027E+01 1.63092814E+01 1.85196588E+01 0.00000000E+00 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 3 45 4 3 48 4 18 51 9 21 54 9 27 57 9 30 60 9 33 63 11 %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 24 33 10 27 30 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 45 2 0 3 48 2 3 0 36 3 3 0 39 3 3 0 42 3 6 3 45 5 6 3 48 5 15 30 60 11 15 18 51 11 18 21 54 11 21 18 51 11 24 21 54 11 24 27 57 11 24 33 63 13 27 30 60 11 30 27 57 11 36 0 39 14 36 0 42 14 39 0 42 14 45 3 48 15 %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 21 24 33 12 24 27 30 10 27 24 33 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 36 0 3 6 5 36 0 -3 6 6 39 0 3 6 5 39 0 -3 6 6 42 0 3 6 5 42 0 -3 6 6 9 6 3 45 8 9 6 3 48 8 9 15 30 60 9 9 15 18 51 9 15 30 27 57 9 15 18 21 54 9 18 15 30 60 9 21 24 27 57 9 21 24 33 63 10 24 21 18 51 9 24 27 30 60 9 27 24 21 54 9 27 24 33 63 10 30 15 18 51 9 33 24 21 54 9 33 24 27 57 9 36 0 3 45 11 36 0 3 48 11 39 0 3 45 11 39 0 3 48 11 42 0 3 45 11 42 0 3 48 11 51 18 21 54 9 57 27 30 60 9 15 21 -18 -51 12 18 24 -21 -54 12 24 30 -27 -57 12 15 27 -30 -60 12 %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 18 21 24 33 9 21 18 15 30 9 21 24 -27 30 9 30 27 24 33 9 15 12 -9 -6 12 9 18 -15 -30 12 21 27 -24 -33 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 13 14 15 16 17 3 4 5 6 13 14 15 16 17 4 5 6 7 11 13 14 15 16 17 5 6 7 8 10 11 16 17 18 21 6 7 11 7 8 9 10 11 18 19 20 21 8 9 10 11 12 18 19 21 9 10 11 12 18 19 20 22 10 11 12 18 19 20 21 22 11 12 19 20 21 22 12 18 20 21 19 20 22 14 15 16 17 15 16 17 16 17 17 0 19 0 21 0 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 oh hc hc hc h1 h1 ha ha ha ha ho %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 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 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 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 1.50000000E+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 1.30000000E+00 8.00000000E-01 %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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0