%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:06 %FLAG TITLE %FORMAT(20a4) (2S,3R,4S,5R)-tetrahydropyran-2 %FLAG POINTERS %FORMAT(10I8) 20 6 10 10 21 14 53 28 0 0 111 1 10 14 28 6 13 13 6 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 H2 C4 H3 C5 H4 O1 O2 O3 O4 O5 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) 2.34703224E+00 2.20854276E+00 1.08240462E+00 1.99716408E+00 1.43956170E+00 1.74751857E+00 1.12613814E+00 5.45028993E+00 1.25733870E+00 -8.01598977E+00 -1.11921367E+01 -1.07511570E+01 -1.10973807E+01 -1.08659575E+01 1.29924999E+00 1.29924999E+00 7.66976607E+00 7.53309882E+00 7.75358865E+00 7.70985513E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 1 6 1 6 1 8 8 8 8 8 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 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 2 1 2 1 2 1 3 4 5 5 5 5 2 2 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 14 9 15 7 11 7 9 4 6 2 2 2 3 1 1 1 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) 3.01500000E+02 3.03100000E+02 3.35900000E+02 3.14100000E+02 3.26400000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.53500000E+00 1.09300000E+00 1.42600000E+00 1.10000000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.23900000E+01 4.63600000E+01 6.32100000E+01 6.77200000E+01 6.77800000E+01 4.70900000E+01 5.09700000E+01 4.60200000E+01 5.08400000E+01 5.12900000E+01 5.08400000E+01 7.23800000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.96262359E+00 1.92108473E+00 1.93085858E+00 1.90991462E+00 1.89228679E+00 1.88774893E+00 1.91776860E+00 1.94761375E+00 1.89507931E+00 1.89019239E+00 1.89926811E+00 1.90607489E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 1.60000000E-01 0.00000000E+00 1.66666667E-01 1.17500000E+00 1.44000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 %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 %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 %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 6.78771368E+04 3.25969625E+03 4.68930885E+04 2.09814978E+03 1.32801250E+03 6.28541240E+05 3.63097246E+04 2.44050579E+04 3.61397723E+05 7.91544157E+05 4.66922514E+04 3.15360051E+04 4.58874091E+05 5.81803229E+05 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 1.06076943E+02 1.43076527E+01 8.81685417E+01 1.14788417E+01 9.13231543E+00 5.85549272E+02 8.66220817E+01 7.10161395E+01 4.95732238E+02 6.93079947E+02 1.03606917E+02 8.51470647E+01 5.89183300E+02 6.99746810E+02 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 42 3 0 45 3 3 6 3 9 12 3 15 18 3 21 24 5 30 48 6 33 51 6 36 54 6 39 57 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 1 0 3 2 3 9 2 3 39 4 9 15 2 9 36 4 15 21 2 15 33 4 21 27 1 21 30 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 2 3 0 42 2 3 0 45 2 3 9 12 2 3 39 57 6 6 3 9 2 6 3 39 7 9 15 18 2 9 36 54 6 12 9 15 2 12 9 36 7 15 21 24 8 15 33 51 6 18 15 21 2 18 15 33 7 21 30 48 6 24 21 27 9 24 21 30 10 27 0 42 11 27 0 45 11 42 0 45 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 21 1 0 3 9 3 0 3 39 4 3 0 27 5 3 9 15 3 3 9 36 4 9 3 39 4 9 15 21 3 9 15 33 4 15 9 36 4 15 21 27 5 15 21 30 4 21 15 33 4 27 21 30 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 27 21 24 3 0 3 9 12 4 0 3 39 57 8 0 3 -39 57 9 3 9 15 18 4 3 9 36 54 8 3 9 -36 54 9 27 0 3 6 8 27 0 -3 6 10 42 0 3 6 4 45 0 3 6 4 6 3 9 12 4 6 3 9 15 4 6 3 9 36 8 6 3 -9 36 10 6 3 39 57 11 42 0 3 9 4 45 0 3 9 4 9 3 39 57 8 9 3 -39 57 9 9 15 21 24 4 9 15 33 51 8 9 15 -33 51 9 12 9 3 39 8 12 9 -3 39 10 12 9 15 18 4 12 9 15 21 4 12 9 15 33 8 12 9 -15 33 10 12 9 36 54 11 15 9 36 54 8 15 9 -36 54 9 15 21 30 48 8 15 21 -30 48 9 18 15 9 36 8 18 15 -9 36 10 18 15 21 24 4 18 15 21 27 8 18 15 -21 27 10 18 15 21 30 8 18 15 -21 30 10 18 15 33 51 11 21 15 33 51 8 21 15 -33 51 9 42 0 27 21 3 45 0 27 21 3 24 21 15 33 4 24 21 30 48 11 27 21 30 48 11 42 0 3 39 8 42 0 -3 39 10 45 0 3 39 8 45 0 -3 39 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 21 15 1 0 27 -21 15 2 0 27 21 30 3 0 3 -9 15 5 0 3 -9 15 6 0 3 -9 15 7 0 3 9 36 4 3 0 27 21 1 3 0 -27 21 2 3 9 -15 21 5 3 9 -15 21 6 3 9 -15 21 7 3 9 15 33 4 27 0 3 9 4 9 15 -21 27 4 9 15 21 30 4 15 9 3 39 4 21 15 9 36 4 27 0 3 39 12 27 0 -3 39 13 27 21 15 33 12 27 21 -15 33 13 30 21 15 33 12 30 21 -15 33 13 33 15 9 36 12 33 15 -9 36 13 36 9 3 39 12 36 9 -3 39 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 13 14 15 16 20 3 4 5 6 7 8 10 12 13 14 15 16 19 20 4 5 6 10 13 14 15 16 20 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 6 7 8 12 13 14 19 7 8 9 10 11 12 13 14 17 18 19 8 9 10 11 12 13 18 9 10 11 12 13 15 16 17 18 10 11 12 17 11 12 14 15 16 17 12 17 13 18 14 19 15 16 20 16 0 0 0 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 h1 c3 h1 c3 h1 c3 h2 os oh oh oh oh h1 h1 ho ho ho 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 %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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0