%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:45 %FLAG TITLE %FORMAT(20a4) 2-methylpropan-2-ol %FLAG POINTERS %FORMAT(10I8) 15 4 10 4 19 6 42 0 0 0 73 1 4 6 0 4 5 3 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.98258624E+00 2.65134465E+00 -1.98258624E+00 -1.98258624E+00 -1.09224466E+01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.78092210E-01 7.21785303E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 8 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 1.00800000E+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 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 13 12 11 10 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 6.77200000E+01 4.63700000E+01 4.70900000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.90991462E+00 1.92073567E+00 1.88774893E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.50000000E-01 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 15 2 0 18 2 0 21 2 6 24 2 6 27 2 6 30 2 9 33 2 9 36 2 9 39 2 12 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 3 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 15 3 3 0 18 3 3 0 21 3 3 6 24 3 3 6 27 3 3 6 30 3 3 9 33 3 3 9 36 3 3 9 39 3 3 12 42 4 15 0 18 5 15 0 21 5 18 0 21 5 24 6 27 5 24 6 30 5 27 6 30 5 33 9 36 5 33 9 39 5 36 9 39 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 0 3 12 2 6 3 9 1 6 3 12 2 9 3 12 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 24 1 0 3 6 27 1 0 3 6 30 1 0 3 9 33 1 0 3 9 36 1 0 3 9 39 1 0 3 12 42 2 0 3 -12 42 1 15 0 3 6 1 18 0 3 6 1 21 0 3 6 1 6 3 9 33 1 6 3 9 36 1 6 3 9 39 1 6 3 12 42 2 6 3 -12 42 1 15 0 3 9 1 18 0 3 9 1 21 0 3 9 1 9 3 6 24 1 9 3 6 27 1 9 3 6 30 1 9 3 12 42 2 9 3 -12 42 1 15 0 3 12 2 15 0 -3 12 3 18 0 3 12 2 18 0 -3 12 3 21 0 3 12 2 21 0 -3 12 3 12 3 6 24 2 12 3 -6 24 3 12 3 6 27 2 12 3 -6 27 3 12 3 6 30 2 12 3 -6 30 3 12 3 9 33 2 12 3 -9 33 3 12 3 9 36 2 12 3 -9 36 3 12 3 9 39 2 12 3 -9 39 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %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 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 7 8 8 0 10 11 11 0 13 14 14 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 oh 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.30000000E+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 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