%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:39 %FLAG TITLE %FORMAT(20a4) dimethyl %FLAG POINTERS %FORMAT(10I8) 13 5 6 6 12 8 6 6 0 0 46 1 6 8 6 4 6 2 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 S1 O2 O3 O4 C2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) 2.66227803E+00 -9.86008653E+00 3.31080969E+01 -1.23346749E+01 -1.23346749E+01 -9.86008653E+00 2.66227803E+00 9.93115350E-01 9.93115350E-01 9.93115350E-01 9.93115350E-01 9.93115350E-01 9.93115350E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 16 8 8 8 6 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 3.20600000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 2 1 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 10 3 2 4 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 3.55000000E+02 5.41100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.57700000E+00 1.43600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 5.08400000E+01 7.45800000E+01 7.48000000E+01 7.45800000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.02091761E+00 1.89926811E+00 1.88216387E+00 1.72264071E+00 2.08968361E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 3.83333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 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 2.09861767E+06 1.28707992E+06 4.19430400E+06 6.47841731E+05 3.70622491E+05 1.32911052E+06 3.79876399E+05 6.78771368E+04 3.63097246E+04 1.42791446E+05 3.69471530E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.17824605E+03 1.03022002E+03 2.04800000E+03 6.26720080E+02 5.29252520E+02 1.10369829E+03 5.64885984E+02 1.06076943E+02 8.66220817E+01 1.89165096E+02 9.21192136E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 18 30 2 18 33 2 18 36 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 4 6 12 4 6 15 3 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 2 3 0 24 2 3 0 27 2 15 18 30 2 15 18 33 2 15 18 36 2 21 0 24 6 21 0 27 6 24 0 27 6 30 18 33 6 30 18 36 6 33 18 36 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 3 6 12 3 3 6 15 4 6 15 18 1 9 6 12 5 9 6 15 3 12 6 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 21 0 3 6 2 24 0 3 6 2 27 0 3 6 2 6 15 18 30 2 6 15 18 33 2 6 15 18 36 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 6 12 1 0 3 6 15 1 3 6 15 18 1 9 6 15 18 1 12 6 15 18 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 11 12 13 5 6 7 6 7 7 11 12 13 11 12 13 9 10 10 0 12 13 13 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 s6 o o os c3 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.80000000E+00 1.50000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0