%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:26 %FLAG TITLE %FORMAT(20a4) 2-methylpentan-2-ol %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 29 8 55 10 0 0 109 1 6 8 10 4 5 8 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.67827383E+00 -1.43227278E+00 -1.14982713E+00 2.70965601E+00 -2.25227628E+00 -2.25227628E+00 -1.08787131E+01 5.77646910E-01 5.77646910E-01 5.77646910E-01 8.61914790E-01 8.61914790E-01 8.34581340E-01 8.34581340E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.22149749E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 18 14 11 10 9 4 3 2 3 2 1 1 2 1 1 2 1 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 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.77200000E+01 4.70900000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.88774893E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 2.50000000E-01 0.00000000E+00 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 %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 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 12 42 2 12 45 2 12 48 2 15 51 2 15 54 2 15 57 2 18 60 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 9 15 1 9 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 3 0 21 2 3 0 24 2 3 0 27 2 3 6 36 2 3 6 39 2 6 3 30 2 6 3 33 2 9 6 36 2 9 6 39 2 9 12 42 2 9 12 45 2 9 12 48 2 9 15 51 2 9 15 54 2 9 15 57 2 9 18 60 4 21 0 24 5 21 0 27 5 24 0 27 5 30 3 33 5 36 6 39 5 42 12 45 5 42 12 48 5 45 12 48 5 51 15 54 5 51 15 57 5 54 15 57 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 6 9 15 1 6 9 18 3 12 9 15 1 12 9 18 3 15 9 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 4 0 3 6 39 4 21 0 3 6 4 24 0 3 6 4 27 0 3 6 4 6 9 12 42 4 6 9 12 45 4 6 9 12 48 4 6 9 15 51 4 6 9 15 54 4 6 9 15 57 4 6 9 18 60 6 6 9 -18 60 4 9 6 3 30 4 9 6 3 33 4 12 9 6 36 4 12 9 6 39 4 12 9 15 51 4 12 9 15 54 4 12 9 15 57 4 12 9 18 60 6 12 9 -18 60 4 15 9 6 36 4 15 9 6 39 4 15 9 12 42 4 15 9 12 45 4 15 9 12 48 4 15 9 18 60 6 15 9 -18 60 4 18 9 6 36 6 18 9 -6 36 7 18 9 6 39 6 18 9 -6 39 7 18 9 12 42 6 18 9 -12 42 7 18 9 12 45 6 18 9 -12 45 7 18 9 12 48 6 18 9 -12 48 7 18 9 15 51 6 18 9 -15 51 7 18 9 15 54 6 18 9 -15 54 7 18 9 15 57 6 18 9 -15 57 7 21 0 3 30 8 21 0 3 33 8 24 0 3 30 8 24 0 3 33 8 27 0 3 30 8 27 0 3 33 8 30 3 6 36 8 30 3 6 39 8 33 3 6 36 8 33 3 6 39 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 3 6 9 15 1 3 6 -9 15 2 3 6 -9 15 3 3 6 9 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 6 7 11 12 13 14 15 16 17 18 19 20 21 6 7 13 14 15 16 17 18 19 20 21 7 13 14 15 16 17 18 19 20 21 13 14 15 16 17 18 19 20 21 9 10 11 12 10 11 12 11 12 12 13 14 13 14 14 0 16 17 17 0 19 20 20 0 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 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc hc hc ho %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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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 %FLAG IPOL %FORMAT(1I8) 0