%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:59 %FLAG TITLE %FORMAT(20a4) diethoxymethoxybenzene %FLAG POINTERS %FORMAT(10I8) 30 7 16 14 35 16 52 29 0 0 141 1 14 16 29 8 13 12 7 0 0 0 0 0 0 0 0 0 30 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 C3 O2 C4 C5 O3 C6 C7 C8 C9 C10 C11 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -2.01720861E+00 2.56023315E+00 -8.06154552E+00 9.28426185E+00 -8.06154552E+00 2.56023315E+00 -2.01720861E+00 -6.27940458E+00 1.82223000E+00 -2.69690040E+00 -2.10467565E+00 -2.57845545E+00 -2.10467565E+00 -2.69690040E+00 8.83781550E-01 8.83781550E-01 8.83781550E-01 6.79691790E-01 6.79691790E-01 1.70925174E+00 6.79691790E-01 6.79691790E-01 8.83781550E-01 8.83781550E-01 8.83781550E-01 2.66592249E+00 2.44907712E+00 2.42721036E+00 2.44907712E+00 2.66592249E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 6 8 6 6 8 6 6 6 6 6 6 1 1 1 1 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 1.60000000E+01 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 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 2 1 1 2 3 3 3 3 3 3 4 4 4 5 5 6 5 5 4 4 4 7 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 11 12 10 8 5 8 10 8 7 7 5 4 4 3 2 1 1 1 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 3.33400000E+02 3.72400000E+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 1.09480000E+00 1.37300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 6.23900000E+01 5.08400000E+01 7.17200000E+01 5.00900000E+01 6.22700000E+01 6.97900000E+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 1.96262359E+00 1.89926811E+00 1.92405179E+00 1.95529320E+00 2.05896580E+00 2.08043336E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 9.00000000E-01 3.62500000E+00 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+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 0.00000000E+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 %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 9.71708117E+04 5.33379252E+04 8.61541883E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 6.01816484E+04 4.98586848E+03 3.25969625E+03 3.20174196E+04 1.61818436E+04 2.83874833E+04 2.09814978E+03 1.32801250E+03 5.03116115E+02 8.59947003E+04 4.68711055E+04 7.62451550E+04 6.55825601E+03 4.33325458E+03 1.80748014E+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 1.26919150E+02 1.04986921E+02 1.12529845E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 9.40505980E+01 1.76949863E+01 1.43076527E+01 7.28538325E+01 5.78270634E+01 6.45941173E+01 1.14788417E+01 9.13231543E+00 5.62100454E+00 1.18043746E+02 9.73010751E+01 1.04660679E+02 2.00642027E+01 1.63092814E+01 1.05333009E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 0 45 2 0 48 2 3 51 4 3 54 4 9 57 5 15 60 4 15 63 4 18 66 2 18 69 2 18 72 2 27 75 8 30 78 8 33 81 8 36 84 8 39 87 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 3 9 12 3 9 21 3 12 15 3 15 18 1 21 24 6 24 39 7 24 27 7 27 30 7 30 33 7 33 36 7 36 39 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 51 2 0 3 54 2 3 0 42 3 3 0 45 3 3 0 48 3 6 3 51 5 6 3 54 5 6 9 57 7 12 9 57 7 12 15 60 5 12 15 63 5 15 18 66 3 15 18 69 3 15 18 72 3 18 15 60 2 18 15 63 2 21 9 57 7 24 39 87 11 24 27 75 11 27 30 78 11 30 27 75 11 30 33 81 11 33 30 78 11 33 36 84 11 36 33 81 11 36 39 87 11 39 36 84 11 42 0 45 12 42 0 48 12 45 0 48 12 51 3 54 13 60 15 63 13 66 18 69 12 66 18 72 12 69 18 72 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 6 6 9 21 6 9 12 15 4 9 21 24 8 12 9 21 6 12 15 18 1 21 24 39 9 21 24 27 9 24 39 36 10 24 27 30 10 27 24 39 10 27 30 33 10 30 33 36 10 33 36 39 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 57 6 42 0 3 6 7 42 0 -3 6 8 45 0 3 6 7 45 0 -3 6 8 48 0 3 6 7 48 0 -3 6 8 9 6 3 51 6 9 6 3 54 6 9 12 15 60 6 9 12 15 63 6 12 15 18 66 7 12 15 -18 66 8 12 15 18 69 7 12 15 -18 69 8 12 15 18 72 7 12 15 -18 72 8 15 12 9 57 6 21 24 39 87 10 21 24 27 75 10 24 21 9 57 6 24 39 36 84 10 24 27 30 78 10 27 24 39 87 10 27 30 33 81 10 30 33 36 84 10 33 30 27 75 10 33 36 39 87 10 36 33 30 78 10 39 24 27 75 10 39 36 33 81 10 42 0 3 51 11 42 0 3 54 11 45 0 3 51 11 45 0 3 54 11 48 0 3 51 11 48 0 3 54 11 60 15 18 66 11 60 15 18 69 11 60 15 18 72 11 63 15 18 66 11 63 15 18 69 11 63 15 18 72 11 75 27 30 78 10 78 30 33 81 10 81 33 36 84 10 84 36 39 87 10 24 30 -27 -75 12 27 33 -30 -78 12 30 36 -33 -81 12 33 39 -36 -84 12 24 36 -39 -87 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 12 5 3 6 9 21 3 3 6 -9 21 4 3 6 -9 21 5 6 9 12 15 3 6 9 -12 15 4 6 9 -12 15 5 6 9 21 24 6 9 12 15 18 1 9 12 -15 18 2 9 21 24 39 9 9 21 24 27 9 12 9 21 24 6 15 12 9 21 3 15 12 -9 21 4 15 12 -9 21 5 21 24 39 36 10 21 24 27 30 10 24 39 36 33 10 24 27 -30 33 10 27 24 39 36 10 27 30 -33 36 10 30 27 24 39 10 30 33 -36 39 10 27 39 -24 -21 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 15 16 17 18 19 3 4 5 8 15 16 17 18 19 20 4 5 6 8 9 15 16 17 18 19 20 5 6 7 8 9 10 14 18 19 20 21 22 6 7 8 9 20 21 22 23 24 25 7 8 20 21 22 23 24 25 21 22 23 24 25 9 10 11 13 14 20 26 30 10 11 12 13 14 20 26 27 29 30 11 12 13 14 26 27 28 30 12 13 14 26 27 28 29 13 14 26 27 28 29 30 14 27 28 29 30 26 28 29 30 16 17 18 19 17 18 19 18 19 19 0 0 22 23 24 25 23 24 25 24 25 25 0 27 28 29 30 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 os c3 c3 os ca ca ca ca ca ca hc hc hc h1 h1 h3 h1 h1 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 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 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 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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0