%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:11 %FLAG TITLE %FORMAT(20a4) 2-isopropoxypropane %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 30 7 50 8 0 0 102 1 6 7 8 4 7 7 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.94614164E+00 2.50192179E+00 -1.94614164E+00 -7.59687687E+00 2.50192179E+00 -1.94614164E+00 -1.94614164E+00 7.65336600E-01 7.65336600E-01 7.65336600E-01 5.97691440E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 5.97691440E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 8 6 6 6 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 1.60000000E+01 1.20100000E+01 1.20100000E+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 1 1 2 1 1 1 3 3 3 4 3 3 3 4 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 13 9 17 10 8 7 3 2 1 3 2 1 1 6 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 4.63600000E+01 4.63700000E+01 6.23900000E+01 5.08400000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.96262359E+00 1.89926811E+00 1.89106506E+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 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+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 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 %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 %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 21 2 0 24 2 0 27 2 3 30 4 6 33 2 6 36 2 6 39 2 12 42 4 15 45 2 15 48 2 15 51 2 18 54 2 18 57 2 18 60 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 3 12 15 1 12 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 3 3 0 21 4 3 0 24 4 3 0 27 4 3 6 33 4 3 6 36 4 3 6 39 4 6 3 30 3 9 3 30 6 9 12 42 6 12 15 45 4 12 15 48 4 12 15 51 4 12 18 54 4 12 18 57 4 12 18 60 4 15 12 42 3 18 12 42 3 21 0 24 7 21 0 27 7 24 0 27 7 33 6 36 7 33 6 39 7 36 6 39 7 45 15 48 7 45 15 51 7 48 15 51 7 54 18 57 7 54 18 60 7 57 18 60 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 5 6 3 9 2 9 12 15 2 9 12 18 2 15 12 18 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 33 1 0 3 6 36 1 0 3 6 39 1 3 9 12 42 4 21 0 3 6 1 24 0 3 6 1 27 0 3 6 1 21 0 3 9 5 21 0 -3 9 6 24 0 3 9 5 24 0 -3 9 6 27 0 3 9 5 27 0 -3 9 6 9 3 6 33 5 9 3 -6 33 6 9 3 6 36 5 9 3 -6 36 6 9 3 6 39 5 9 3 -6 39 6 9 12 15 45 5 9 12 -15 45 6 9 12 15 48 5 9 12 -15 48 6 9 12 15 51 5 9 12 -15 51 6 9 12 18 54 5 9 12 -18 54 6 9 12 18 57 5 9 12 -18 57 6 9 12 18 60 5 9 12 -18 60 6 12 9 3 30 4 15 12 18 54 1 15 12 18 57 1 15 12 18 60 1 18 12 15 45 1 18 12 15 48 1 18 12 15 51 1 21 0 3 30 7 24 0 3 30 7 27 0 3 30 7 30 3 6 33 7 30 3 6 36 7 30 3 6 39 7 42 12 15 45 7 42 12 15 48 7 42 12 15 51 7 42 12 18 54 7 42 12 18 57 7 42 12 18 60 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 -9 12 3 3 9 12 15 2 3 9 -12 15 3 3 9 12 18 2 3 9 -12 18 3 6 3 9 12 2 6 3 -9 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 14 15 4 5 8 9 10 11 12 13 14 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 7 11 15 16 17 18 19 20 21 7 15 16 17 18 19 20 21 15 16 17 18 19 20 21 9 10 11 10 11 11 12 13 14 13 14 14 0 16 17 18 19 20 21 17 18 18 0 20 21 21 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 os c3 c3 c3 hc hc hc h1 hc hc hc h1 hc hc hc hc hc hc %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 1.50000000E+00 1.70000000E+00 1.70000000E+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 7.20000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0