%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:36 %FLAG TITLE %FORMAT(20a4) 3-methyl-1H-indole %FLAG POINTERS %FORMAT(10I8) 19 7 9 11 18 15 32 23 0 0 94 1 11 15 23 10 15 7 9 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -4.68313110E-01 -2.42174367E+00 -4.00890600E-02 -1.06545788E+01 1.48511745E+00 -1.62725139E+00 -1.46871738E+00 -2.91739023E+00 -2.06276436E+00 -2.67321141E+00 7.10669700E-01 7.10669700E-01 7.10669700E-01 3.00303504E+00 8.24559075E+00 2.42721036E+00 2.34521001E+00 2.32516548E+00 2.37254346E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 2 2 2 2 2 2 4 4 4 5 6 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 13 10 8 10 12 6 6 5 4 2 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.37300000E+02 4.11700000E+02 5.04000000E+02 4.38800000E+02 3.50100000E+02 4.70300000E+02 4.06600000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.49900000E+00 1.09200000E+00 1.43400000E+00 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.35000000E+00 1.01100000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.19600000E+01 6.48100000E+01 4.72000000E+01 6.59900000E+01 7.29100000E+01 4.71900000E+01 6.82300000E+01 6.84600000E+01 4.70200000E+01 5.02200000E+01 7.02100000E+01 4.76300000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.19719594E+00 2.08479669E+00 1.93487284E+00 2.09614133E+00 1.90974009E+00 2.25339556E+00 1.98112408E+00 1.97484090E+00 2.19038915E+00 2.08846188E+00 2.06542352E+00 2.19195995E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 7.00000000E-01 4.00000000E+00 3.62500000E+00 1.70000000E+00 0.00000000E+00 3.00000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 0.00000000E+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 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.95480466E+05 8.82619071E+05 9.44293233E+05 9.71708117E+04 8.61541883E+04 8.96776989E+04 7.51607703E+03 7.18621074E+04 6.37148278E+04 6.58473870E+04 5.34045360E+03 3.76169105E+03 2.56678134E+03 2.27577561E+03 2.12601181E+03 1.07193646E+02 6.63368273E+01 1.39982777E-01 8.59947003E+04 7.62451550E+04 7.91627154E+04 6.55825601E+03 4.64559155E+03 8.90987508E+01 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 1.26919150E+02 1.12529845E+02 1.36131731E+02 2.17257828E+01 1.07908863E+02 9.56748258E+01 1.15327881E+02 1.81057616E+01 1.50233639E+01 2.06278363E+01 1.82891803E+01 2.09604198E+01 2.59456373E+00 2.01792524E+00 9.37598976E-02 1.18043746E+02 1.04660679E+02 1.26451907E+02 2.00642027E+01 1.66953734E+01 2.33864085E+00 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 6 39 6 9 42 8 18 45 10 21 48 10 24 51 10 27 54 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 15 3 3 6 4 6 9 5 9 12 7 12 27 9 12 15 9 15 18 9 18 21 9 21 24 9 24 27 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 30 3 3 0 33 3 3 0 36 3 3 6 39 6 6 9 42 9 9 6 39 10 12 9 42 12 12 27 54 14 15 18 45 14 18 21 48 14 21 18 45 14 21 24 51 14 24 21 48 14 24 27 54 14 27 24 51 14 30 0 33 15 30 0 36 15 33 0 36 15 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 0 3 6 2 3 15 12 4 3 15 18 4 3 6 9 5 6 3 15 7 6 9 12 8 9 12 27 11 9 12 15 11 12 27 24 13 12 15 18 13 15 12 27 13 15 18 21 13 18 21 24 13 21 24 27 13 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 2 3 15 18 45 3 3 6 9 42 4 30 0 3 6 5 33 0 3 6 5 36 0 3 6 5 9 12 27 54 3 12 9 6 39 4 12 27 24 51 3 12 15 18 45 3 30 0 3 15 5 33 0 3 15 5 36 0 3 15 5 15 3 6 39 2 15 12 9 42 6 15 12 27 54 3 15 18 21 48 3 18 21 24 51 3 21 24 27 54 3 24 21 18 45 3 27 12 9 42 6 27 24 21 48 3 39 6 9 42 4 45 18 21 48 3 48 21 24 51 3 51 24 27 54 3 3 39 -6 -9 7 12 6 -9 -42 7 15 21 -18 -45 7 18 24 -21 -48 7 21 27 -24 -51 7 12 24 -27 -54 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 12 1 0 3 15 18 1 0 3 6 9 2 3 15 -12 9 3 3 15 12 27 3 3 15 18 21 3 3 6 -9 12 4 6 3 -15 12 1 6 3 15 18 1 6 9 12 27 6 6 9 -12 15 6 9 6 -3 15 2 9 12 27 24 3 9 12 15 18 3 12 27 24 21 3 12 15 -18 21 3 15 12 27 24 3 15 18 -21 24 3 18 15 12 27 3 18 21 -24 27 3 0 15 -3 -6 7 15 27 -12 -9 7 12 18 -15 -3 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 11 12 13 14 3 4 5 6 7 8 10 11 12 13 14 15 16 4 5 6 7 10 11 12 13 14 15 5 6 7 9 10 14 15 19 6 7 8 9 10 14 15 16 18 19 7 8 9 10 11 12 13 14 15 16 17 19 8 9 10 16 17 18 9 10 16 17 18 19 10 16 17 18 19 15 17 18 19 12 13 13 0 15 0 17 18 19 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 cc cd na ca ca ca ca ca ca hc hc hc h4 hn ha ha ha ha %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-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 %FLAG IPOL %FORMAT(1I8) 0