%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:34 %FLAG TITLE %FORMAT(20a4) 1,1,1,2-tetramethoxyethane %FLAG POINTERS %FORMAT(10I8) 24 3 14 9 29 11 26 32 0 0 101 1 9 11 32 3 6 10 3 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 C2 C3 O2 C4 O3 C5 O4 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 1.98805293E+00 -7.05020787E+00 1.96254171E+00 9.64688562E+00 -8.00141193E+00 2.40716583E+00 -8.00141193E+00 2.40716583E+00 -8.00141193E+00 2.40716583E+00 6.46891650E-01 6.46891650E-01 6.46891650E-01 8.58270330E-01 8.58270330E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 7.30714230E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 6 6 8 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 2 1 2 1 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 12 17 10 5 8 4 6 3 2 1 1 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.23900000E+01 5.08400000E+01 6.77800000E+01 4.63600000E+01 7.17200000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.96262359E+00 1.89926811E+00 1.89228679E+00 1.92108473E+00 1.92405179E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 1.17500000E+00 1.44000000E-01 2.50000000E-01 0.00000000E+00 1.35000000E+00 8.50000000E-01 1.00000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 0.00000000E+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 %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 %FLAG SOLTY %FORMAT(5E16.8) 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 6.78771368E+04 3.63097246E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.06076943E+02 8.66220817E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 6 39 2 6 42 2 15 45 2 15 48 2 15 51 2 21 54 2 21 57 2 21 60 2 27 63 2 27 66 2 27 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 9 12 1 9 18 1 9 24 1 12 15 1 18 21 1 24 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 30 2 3 0 33 2 3 0 36 2 3 6 39 2 3 6 42 2 9 6 39 4 9 6 42 4 12 15 45 2 12 15 48 2 12 15 51 2 18 21 54 2 18 21 57 2 18 21 60 2 24 27 63 2 24 27 66 2 24 27 69 2 30 0 33 6 30 0 36 6 33 0 36 6 39 6 42 6 45 15 48 6 45 15 51 6 48 15 51 6 54 21 57 6 54 21 60 6 57 21 60 6 63 27 66 6 63 27 69 6 66 27 69 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 6 9 12 3 6 9 18 3 6 9 24 3 9 12 15 1 9 18 21 1 9 24 27 1 12 9 18 5 12 9 24 5 18 9 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 3 0 3 6 42 3 30 0 3 6 3 33 0 3 6 3 36 0 3 6 3 9 12 15 45 3 9 12 15 48 3 9 12 15 51 3 9 18 21 54 3 9 18 21 57 3 9 18 21 60 3 9 24 27 63 3 9 24 27 66 3 9 24 27 69 3 12 9 6 39 6 12 9 -6 39 7 12 9 6 42 6 12 9 -6 42 7 18 9 6 39 6 18 9 -6 39 7 18 9 6 42 6 18 9 -6 42 7 24 9 6 39 6 24 9 -6 39 7 24 9 6 42 6 24 9 -6 42 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 3 6 9 12 4 3 6 -9 12 5 3 6 9 18 4 3 6 -9 18 5 3 6 9 24 4 3 6 -9 24 5 6 9 12 15 1 6 9 -12 15 2 6 9 18 21 1 6 9 -18 21 2 6 9 24 27 1 6 9 -24 27 2 12 9 18 21 8 12 9 -18 21 9 12 9 -18 21 10 12 9 24 27 8 12 9 -24 27 9 12 9 -24 27 10 15 12 9 18 8 15 12 -9 18 9 15 12 -9 18 10 15 12 9 24 8 15 12 -9 24 9 15 12 -9 24 10 18 9 24 27 8 18 9 -24 27 9 18 9 -24 27 10 21 18 9 24 8 21 18 -9 24 9 21 18 -9 24 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 3 4 5 7 9 11 12 13 14 15 4 5 6 7 8 9 10 11 12 13 14 15 5 6 7 8 9 10 14 15 16 17 18 19 20 21 22 23 24 6 7 8 9 10 14 15 16 17 18 7 9 16 17 18 8 9 10 14 15 19 20 21 9 19 20 21 10 14 15 22 23 24 22 23 24 12 13 13 0 15 0 17 18 18 0 20 21 21 0 23 24 24 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 os c3 c3 os c3 os c3 os c3 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 %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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+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 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 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 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 %FLAG IPOL %FORMAT(1I8) 0