%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:18 %FLAG TITLE %FORMAT(20a4) (2S)-1-butoxypropan-2-ol %FLAG POINTERS %FORMAT(10I8) 25 6 16 8 36 8 58 11 0 0 126 1 8 8 11 6 11 14 6 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 C5 C6 H1 C7 O2 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.70014059E+00 -1.41222825E+00 -1.45596177E+00 2.38894353E+00 -7.79367771E+00 2.40716583E+00 2.54929977E+00 8.23647960E-01 -2.34156555E+00 -1.10554694E+01 5.74002450E-01 5.74002450E-01 5.74002450E-01 8.50981410E-01 8.50981410E-01 8.58270330E-01 8.58270330E-01 5.39380080E-01 5.39380080E-01 7.27069770E-01 7.27069770E-01 8.49159180E-01 8.49159180E-01 8.49159180E-01 7.36363143E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 8 6 6 1 6 8 1 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 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 1 1 3 1 4 5 5 5 5 5 5 5 3 3 3 3 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 12 11 11 12 9 8 7 6 4 3 2 3 2 3 2 1 1 1 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.42600000E+00 9.74000000E-01 %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 6.77200000E+01 4.70900000E+01 5.09700000E+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 1.90991462E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 1.17500000E+00 1.44000000E-01 1.66666667E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 6.78771368E+04 3.63097246E+04 3.25969625E+03 7.91544157E+05 4.58874091E+05 4.66922514E+04 5.81803229E+05 9.71708117E+04 5.33379252E+04 4.98586848E+03 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.06076943E+02 8.66220817E+01 1.43076527E+01 6.93079947E+02 5.89183300E+02 1.03606917E+02 6.99746810E+02 1.26919150E+02 1.04986921E+02 1.76949863E+01 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 4 9 54 4 15 57 4 15 60 4 18 21 4 24 63 2 24 66 2 24 69 2 27 72 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 3 12 15 3 15 18 1 18 24 1 18 27 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 3 0 30 2 3 0 33 2 3 0 36 2 3 6 45 2 3 6 48 2 6 3 39 2 6 3 42 2 6 9 51 4 6 9 54 4 9 6 45 2 9 6 48 2 12 9 51 6 12 9 54 6 12 15 57 6 12 15 60 6 15 18 21 4 18 15 57 4 18 15 60 4 18 24 63 2 18 24 66 2 18 24 69 2 18 27 72 8 21 18 24 4 21 18 27 9 30 0 33 10 30 0 36 10 33 0 36 10 39 3 42 10 45 6 48 10 51 9 54 11 57 15 60 11 63 24 66 10 63 24 69 10 66 24 69 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 3 9 12 15 5 12 15 18 3 15 18 24 1 15 18 27 7 24 18 27 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 45 4 0 3 6 48 4 3 6 9 51 5 3 6 9 54 5 30 0 3 6 4 33 0 3 6 4 36 0 3 6 4 9 6 3 39 4 9 6 3 42 4 9 12 15 57 8 9 12 15 60 8 12 9 6 45 9 12 9 -6 45 10 12 9 6 48 9 12 9 -6 48 10 12 15 18 21 9 12 15 -18 21 10 15 12 9 51 8 15 12 9 54 8 15 18 24 63 4 15 18 24 66 4 15 18 24 69 4 15 18 27 72 9 15 18 -27 72 4 21 18 15 57 5 21 18 15 60 5 21 18 24 63 5 21 18 24 66 5 21 18 24 69 5 21 18 27 72 13 24 18 15 57 5 24 18 15 60 5 24 18 27 72 9 24 18 -27 72 4 27 18 15 57 9 27 18 -15 57 10 27 18 15 60 9 27 18 -15 60 10 27 18 24 63 9 27 18 -24 63 10 27 18 24 66 9 27 18 -24 66 10 27 18 24 69 9 27 18 -24 69 10 30 0 3 39 14 30 0 3 42 14 33 0 3 39 14 33 0 3 42 14 36 0 3 39 14 36 0 3 42 14 39 3 6 45 14 39 3 6 48 14 42 3 6 45 14 42 3 6 48 14 45 6 9 51 5 45 6 9 54 5 48 6 9 51 5 48 6 9 54 5 %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 5 6 9 12 15 6 6 9 -12 15 7 9 12 15 18 6 9 12 -15 18 7 12 15 18 24 5 12 15 18 27 11 12 15 -18 27 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 11 12 13 14 15 16 17 3 4 5 11 12 13 14 15 16 17 18 19 4 5 6 11 12 13 14 15 16 17 18 19 5 6 7 14 15 16 17 18 19 20 21 6 7 8 9 10 16 17 18 19 20 21 7 8 9 10 18 19 20 21 22 23 24 25 8 9 10 20 21 22 23 24 25 9 10 20 21 22 23 24 25 10 20 21 22 23 24 25 20 21 22 23 24 25 12 13 14 15 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 0 21 0 23 24 24 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 os c3 c3 h1 c3 oh hc hc hc hc hc hc hc h1 h1 h1 h1 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 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 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 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 1.70000000E+00 1.30000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0