%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:38 %FLAG TITLE %FORMAT(20a4) 2-methoxy-2-methyl-propane %FLAG POINTERS %FORMAT(10I8) 18 4 12 5 24 7 39 6 0 0 85 1 5 7 6 4 7 6 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 C5 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.96618617E+00 2.68232256E+00 -1.96618617E+00 -1.96618617E+00 -7.61145471E+00 2.12289795E+00 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 7.79914440E-01 5.64891300E-01 5.64891300E-01 5.64891300E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 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 1.20100000E+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 1 1 2 1 3 3 3 3 3 3 3 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 16 12 11 13 3 2 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 6.77800000E+01 4.63700000E+01 6.23900000E+01 5.08400000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.89228679E+00 1.92073567E+00 1.96262359E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 %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 %FLAG SOLTY %FORMAT(5E16.8) 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 9.71708117E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.26919150E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 6 27 2 6 30 2 6 33 2 9 36 2 9 39 2 9 42 2 15 45 4 15 48 4 15 51 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 3 12 3 12 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 18 3 3 0 21 3 3 0 24 3 3 6 27 3 3 6 30 3 3 6 33 3 3 9 36 3 3 9 39 3 3 9 42 3 12 15 45 5 12 15 48 5 12 15 51 5 18 0 21 6 18 0 24 6 21 0 24 6 27 6 30 6 27 6 33 6 30 6 33 6 36 9 39 6 36 9 42 6 39 9 42 6 45 15 48 7 45 15 51 7 48 15 51 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 3 12 2 3 12 15 4 6 3 9 1 6 3 12 2 9 3 12 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 1 0 3 6 30 1 0 3 6 33 1 0 3 9 36 1 0 3 9 39 1 0 3 9 42 1 3 12 15 45 4 3 12 15 48 4 3 12 15 51 4 18 0 3 6 1 21 0 3 6 1 24 0 3 6 1 6 3 9 36 1 6 3 9 39 1 6 3 9 42 1 18 0 3 9 1 21 0 3 9 1 24 0 3 9 1 9 3 6 27 1 9 3 6 30 1 9 3 6 33 1 18 0 3 12 5 18 0 -3 12 6 21 0 3 12 5 21 0 -3 12 6 24 0 3 12 5 24 0 -3 12 6 12 3 6 27 5 12 3 -6 27 6 12 3 6 30 5 12 3 -6 30 6 12 3 6 33 5 12 3 -6 33 6 12 3 9 36 5 12 3 -9 36 6 12 3 9 39 5 12 3 -9 39 6 12 3 9 42 5 12 3 -9 42 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 15 2 0 3 -12 15 3 6 3 12 15 2 6 3 -12 15 3 9 3 12 15 2 9 3 -12 15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4 5 6 7 8 9 10 11 12 13 14 15 5 6 7 8 9 10 11 12 13 14 15 6 7 8 9 10 11 12 13 14 15 16 17 18 16 17 18 8 9 9 0 11 12 12 0 14 15 15 0 17 18 18 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 c3 c3 os c3 hc hc hc hc hc hc hc hc hc 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+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 7.20000000E-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