%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:57 %FLAG TITLE %FORMAT(20a4) 2-ethoxyethyl %FLAG POINTERS %FORMAT(10I8) 21 6 12 8 27 8 39 12 0 0 93 1 8 8 12 7 12 15 6 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 C4 O2 C5 O3 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.76574087E+00 2.32880994E+00 -7.48207638E+00 2.30147649E+00 2.51832186E+00 -7.85016684E+00 1.15310714E+01 -9.96030918E+00 -2.72787831E+00 8.34581340E-01 8.34581340E-01 8.34581340E-01 4.24579590E-01 4.24579590E-01 6.83336250E-01 6.83336250E-01 1.10791584E+00 1.10791584E+00 1.39036149E+00 1.39036149E+00 1.39036149E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 6 8 6 8 6 1 1 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 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 1 2 3 4 1 5 5 5 6 6 6 6 6 6 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 12 9 8 10 7 4 3 4 3 2 1 1 3 2 1 1 2 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 4.11300000E+02 6.48000000E+02 3.28300000E+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 1.50800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.23900000E+01 5.08400000E+01 6.36300000E+01 7.59300000E+01 6.92600000E+01 4.72000000E+01 6.80300000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.96262359E+00 1.89926811E+00 2.00957296E+00 2.15251549E+00 1.95407147E+00 1.91427794E+00 2.14867576E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 1.17500000E+00 1.44000000E-01 8.00000000E-01 1.40000000E+00 2.70000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 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 %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 %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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 4 3 39 4 9 42 4 9 45 4 12 48 4 12 51 4 24 54 2 24 57 2 24 60 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 3 9 12 1 12 15 3 15 18 5 18 21 6 18 24 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 3 3 0 30 3 3 0 33 3 6 3 36 5 6 3 39 5 6 9 42 5 6 9 45 5 9 12 48 2 9 12 51 2 12 9 42 2 12 9 45 2 15 12 48 5 15 12 51 5 18 24 54 9 18 24 57 9 18 24 60 9 27 0 30 11 27 0 33 11 30 0 33 11 36 3 39 12 42 9 45 12 48 12 51 12 54 24 57 11 54 24 60 11 57 24 60 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 1 9 12 15 1 12 15 18 6 15 18 21 7 15 18 24 8 21 18 24 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 42 3 3 6 9 45 3 27 0 3 6 4 27 0 -3 6 5 30 0 3 6 4 30 0 -3 6 5 33 0 3 6 4 33 0 -3 6 5 6 9 12 48 4 6 9 -12 48 5 6 9 12 51 4 6 9 -12 51 5 9 6 3 36 3 9 6 3 39 3 15 12 9 42 4 15 12 -9 42 5 15 12 9 45 4 15 12 -9 45 5 15 18 24 54 11 15 18 24 57 11 15 18 24 60 11 18 15 12 48 3 18 15 12 51 3 21 18 24 54 12 21 18 -24 54 13 21 18 24 57 12 21 18 -24 57 13 21 18 24 60 12 21 18 -24 60 13 27 0 3 36 14 27 0 3 39 14 30 0 3 36 14 30 0 3 39 14 33 0 3 36 14 33 0 3 39 14 42 9 12 48 14 42 9 12 51 14 45 9 12 48 14 45 9 12 51 14 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 3 6 9 12 1 3 6 -9 12 2 6 9 12 15 6 6 9 -12 15 7 9 12 15 18 8 9 12 -15 18 2 12 15 18 21 9 12 15 -18 21 10 12 15 18 24 10 24 21 -18 -15 15 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 10 11 12 13 14 3 4 5 10 11 12 13 14 15 16 4 5 6 10 11 12 13 14 15 16 17 18 5 6 7 13 14 15 16 17 18 6 7 8 9 15 16 17 18 7 8 9 15 16 17 18 19 20 21 8 9 17 18 19 20 21 9 19 20 21 19 20 21 11 12 13 14 12 13 14 13 14 14 0 16 17 18 17 18 18 0 20 21 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 c3 c3 os c o c3 hc hc hc h1 h1 h1 h1 h1 h1 hc hc hc %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 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+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 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 8.50000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0