%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:48 %FLAG TITLE %FORMAT(20a4) 1-methylpyrrole %FLAG POINTERS %FORMAT(10I8) 13 6 7 6 14 7 23 8 0 0 57 1 6 7 8 7 10 4 7 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 C4 C5 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) 4.30046280E-01 -1.25551647E+00 -3.00303504E+00 -3.58068195E+00 -3.58068195E+00 -3.00303504E+00 8.76492630E-01 8.76492630E-01 8.76492630E-01 2.95565706E+00 2.72605608E+00 2.72605608E+00 2.95565706E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 6 6 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 1.00800000E+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 3 3 3 3 4 4 4 5 6 6 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 10 6 5 7 2 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) 3.34700000E+02 3.35900000E+02 4.38800000E+02 5.04000000E+02 3.50100000E+02 4.18300000E+02 3.47200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.45600000E+00 1.09300000E+00 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.42900000E+00 1.08500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.25600000E+01 4.99000000E+01 7.29100000E+01 5.02200000E+01 6.89400000E+01 6.81600000E+01 4.83500000E+01 4.71900000E+01 4.71400000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.18323330E+00 1.91026369E+00 1.90974009E+00 2.08846188E+00 1.91811767E+00 1.99299233E+00 2.14483604E+00 2.25339556E+00 2.10940584E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.70000000E+00 4.00000000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.24822270E+05 8.82619071E+05 8.19971662E+05 6.78771368E+04 6.20665997E+04 6.01816484E+04 3.25969625E+03 7.18621074E+04 6.58473870E+04 6.37148278E+04 3.50301067E+03 3.76169105E+03 8.59947003E+04 7.91627154E+04 7.62451550E+04 4.33325458E+03 4.64559155E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.99015525E+02 6.53361429E+02 5.31102864E+02 1.06076943E+02 1.13252061E+02 9.40505980E+01 1.43076527E+01 1.07908863E+02 1.15327881E+02 9.56748258E+01 1.46638650E+01 1.50233639E+01 1.18043746E+02 1.26451907E+02 1.04660679E+02 1.63092814E+01 1.66953734E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 6 27 5 9 30 7 12 33 7 15 36 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 15 3 3 6 3 6 9 4 9 12 6 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 18 2 3 0 21 2 3 0 24 2 3 15 36 4 3 6 27 4 6 9 30 7 9 6 27 8 9 12 33 9 12 9 30 9 12 15 36 8 15 12 33 7 18 0 21 10 18 0 24 10 21 0 24 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 0 3 6 1 3 15 12 3 3 6 9 3 6 3 15 5 6 9 12 6 9 12 15 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 15 36 1 0 3 6 27 1 3 15 12 33 2 3 6 9 30 2 18 0 3 6 3 21 0 3 6 3 24 0 3 6 3 6 3 15 36 1 6 9 12 33 2 9 12 15 36 2 12 9 6 27 2 18 0 3 15 3 21 0 3 15 3 24 0 3 15 3 15 3 6 27 1 15 12 9 30 2 27 6 9 30 2 30 9 12 33 2 33 12 15 36 2 9 27 -6 -3 4 6 12 -9 -30 4 15 9 -12 -33 4 12 36 -15 -3 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 12 1 0 3 6 9 1 3 15 -12 9 2 3 6 -9 12 2 6 3 -15 12 1 6 9 -12 15 2 9 6 -3 15 1 0 6 -3 -15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 13 3 4 5 6 7 8 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 5 6 10 11 12 13 6 10 11 12 13 7 8 9 10 11 12 13 8 9 9 0 11 12 13 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 na cc cd cd cc h1 h1 h1 h4 ha ha h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 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