%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:04 %FLAG TITLE %FORMAT(20a4) 1-methoxypropane %FLAG POINTERS %FORMAT(10I8) 15 4 10 4 22 3 24 3 0 0 65 1 4 3 3 4 8 8 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 C4 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.70014059E+00 -1.53613989E+00 2.33245440E+00 -7.71714405E+00 2.13747579E+00 6.32313810E-01 6.32313810E-01 6.32313810E-01 9.84004200E-01 9.84004200E-01 4.48268580E-01 4.48268580E-01 5.74002450E-01 5.74002450E-01 5.74002450E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 8 6 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 1.00800000E+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 3 3 3 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 8 5 4 3 2 3 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 4.63700000E+01 6.77800000E+01 4.63600000E+01 6.23900000E+01 5.08400000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 1.96262359E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.00000000E-01 3.83000000E-01 1.60000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+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) 0.00000000E+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 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 15 2 0 18 2 0 21 2 3 24 2 3 27 2 6 30 4 6 33 4 12 36 4 12 39 4 12 42 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 3 27 2 3 0 15 2 3 0 18 2 3 0 21 2 3 6 30 4 3 6 33 4 6 3 24 2 6 3 27 2 9 6 30 6 9 6 33 6 9 12 36 6 9 12 39 6 9 12 42 6 15 0 18 7 15 0 21 7 18 0 21 7 24 3 27 7 30 6 33 8 36 12 39 8 36 12 42 8 39 12 42 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 6 9 12 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 30 1 0 3 6 33 1 15 0 3 6 4 18 0 3 6 4 21 0 3 6 4 6 9 12 36 5 6 9 12 39 5 6 9 12 42 5 9 6 3 24 6 9 6 -3 24 7 9 6 3 27 6 9 6 -3 27 7 12 9 6 30 5 12 9 6 33 5 15 0 3 24 8 15 0 3 27 8 18 0 3 24 8 18 0 3 27 8 21 0 3 24 8 21 0 3 27 8 24 3 6 30 1 24 3 6 33 1 27 3 6 30 1 27 3 6 33 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 12 2 3 6 -9 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 11 12 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 10 11 12 13 14 15 5 9 10 11 12 13 14 15 11 12 13 14 15 7 8 9 10 8 9 10 9 10 10 11 12 11 12 12 0 14 15 15 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 hc hc hc hc hc h1 h1 h1 h1 h1 %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 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 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 %FLAG IPOL %FORMAT(1I8) 0