%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:31 %FLAG TITLE %FORMAT(20a4) 1-methylpiperidine %FLAG POINTERS %FORMAT(10I8) 20 4 13 7 31 8 46 16 0 0 112 1 7 8 16 4 8 8 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) 2.70601155E+00 -1.29797443E+01 2.90281239E+00 -1.39582818E+00 -1.42133940E+00 -1.39582818E+00 2.90281239E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.41202310E-01 5.41202310E-01 8.47336950E-01 8.47336950E-01 7.05203010E-01 7.05203010E-01 8.47336950E-01 8.47336950E-01 5.41202310E-01 5.41202310E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 16 15 11 12 9 11 2 1 1 3 2 3 2 3 2 3 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) 3.20600000E+02 3.35900000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.09300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.40100000E+01 4.93900000E+01 6.61800000E+01 6.32100000E+01 4.63700000E+01 4.63600000E+01 3.91800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93557097E+00 1.91846674E+00 1.92649525E+00 1.93085858E+00 1.92073567E+00 1.92108473E+00 1.91200902E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E-01 3.00000000E-01 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 9.95480466E+05 9.44293233E+05 6.78771368E+04 6.20665997E+04 3.25969625E+03 9.71708117E+04 8.96776989E+04 4.98586848E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.06076943E+02 1.13252061E+02 1.43076527E+01 1.26919150E+02 1.36131731E+02 1.76949863E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 6 30 2 6 33 2 9 36 4 9 39 4 12 42 4 12 45 4 15 48 4 15 51 4 18 54 2 18 57 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 1 3 6 1 6 9 3 9 12 3 12 15 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 21 2 3 0 24 2 3 0 27 2 3 18 54 2 3 18 57 2 3 6 30 2 3 6 33 2 6 9 36 5 6 9 39 5 9 6 30 6 9 6 33 6 9 12 42 5 9 12 45 5 12 9 36 5 12 9 39 5 12 15 48 5 12 15 51 5 15 12 42 5 15 12 45 5 15 18 54 6 15 18 57 6 18 15 48 5 18 15 51 5 21 0 24 7 21 0 27 7 24 0 27 7 30 6 33 7 36 9 39 8 42 12 45 8 48 15 51 8 54 18 57 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 3 6 1 3 18 15 3 3 6 9 3 6 3 18 1 6 9 12 4 9 12 15 4 12 15 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 54 2 0 3 18 57 2 0 3 6 30 2 0 3 6 33 2 3 18 15 48 3 3 18 15 51 3 3 6 9 36 3 3 6 9 39 3 21 0 3 6 2 24 0 3 6 2 27 0 3 6 2 6 3 18 54 2 6 3 18 57 2 6 9 12 42 7 6 9 12 45 7 9 12 15 48 7 9 12 15 51 7 12 9 6 30 3 12 9 6 33 3 12 15 18 54 3 12 15 18 57 3 15 12 9 36 7 15 12 9 39 7 21 0 3 18 2 24 0 3 18 2 27 0 3 18 2 18 3 6 30 2 18 3 6 33 2 18 15 12 42 7 18 15 12 45 7 30 6 9 36 3 30 6 9 39 3 33 6 9 36 3 33 6 9 39 3 36 9 12 42 8 36 9 12 45 8 39 9 12 42 8 39 9 12 45 8 42 12 15 48 8 42 12 15 51 8 45 12 15 48 8 45 12 15 51 8 48 15 18 54 3 48 15 18 57 3 51 15 18 54 3 51 15 18 57 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 -18 15 2 0 3 6 9 1 0 3 -6 9 2 3 18 15 12 3 3 6 -9 12 3 6 3 18 15 1 6 3 -18 15 2 6 9 -12 15 4 6 9 -12 15 5 6 9 -12 15 6 9 6 3 18 1 9 6 -3 18 2 9 12 -15 18 4 9 12 -15 18 5 9 12 -15 18 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 11 12 19 20 3 4 5 6 7 8 9 10 11 12 13 14 17 18 19 20 4 5 6 7 8 9 10 11 12 13 14 15 16 19 20 5 6 7 11 12 13 14 15 16 17 18 6 7 11 12 13 14 15 16 17 18 19 20 7 13 14 15 16 17 18 19 20 8 9 10 11 12 15 16 17 18 19 20 9 10 10 0 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 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 n3 c3 c3 c3 c3 c3 h1 h1 h1 h1 h1 hc hc hc hc hc hc h1 h1 %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 1.55000000E+00 1.70000000E+00 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 7.20000000E-01 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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0