%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:16 %FLAG TITLE %FORMAT(20a4) 6-chloro-N2,N4-diethyl-1,3,5-tr %FLAG POINTERS %FORMAT(10I8) 25 7 12 13 26 16 34 21 0 0 117 1 13 16 21 8 13 5 8 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 N1 C3 N2 C4 N3 C5 N4 Cl1 N5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.31605433E+00 3.90139443E+00 -1.52247317E+01 1.68774943E+01 -1.52210872E+01 1.68774943E+01 -1.46616626E+01 1.46142846E+01 -1.46616626E+01 -2.08098666E+00 -1.52247317E+01 3.90139443E+00 -2.31605433E+00 8.60092560E-01 8.60092560E-01 8.60092560E-01 1.07693793E+00 1.07693793E+00 8.03238984E+00 8.03238984E+00 1.07693793E+00 1.07693793E+00 8.60092560E-01 8.60092560E-01 8.60092560E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 7 6 7 6 7 6 7 17 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.40100000E+01 3.54500000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 2 3 2 3 2 4 2 1 1 5 5 5 6 6 7 7 6 6 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 10 11 10 8 10 6 3 2 1 8 7 6 4 3 2 2 1 1 2 4 3 2 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) 3.03100000E+02 3.37300000E+02 3.32700000E+02 3.35900000E+02 4.49000000E+02 4.01200000E+02 4.83100000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.45800000E+00 1.09300000E+00 1.36400000E+00 1.01400000E+00 1.34200000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.63900000E+01 4.63600000E+01 4.63700000E+01 6.45600000E+01 4.64600000E+01 4.97300000E+01 7.32000000E+01 4.90800000E+01 6.85900000E+01 7.07800000E+01 6.12100000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92771699E+00 1.92108473E+00 1.92073567E+00 2.05547514E+00 2.00625684E+00 1.91916487E+00 2.04116344E+00 2.02685173E+00 2.02213934E+00 2.21988523E+00 2.02720080E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.05000000E+00 1.55555556E-01 4.80000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+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 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %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 1.83982239E+06 1.76079018E+06 1.63123475E+06 3.24095688E+06 9.71708117E+04 8.96776989E+04 8.61541883E+04 1.74057868E+05 7.51607703E+03 6.78771368E+04 6.20665997E+04 6.01816484E+04 1.22102013E+05 4.98586848E+03 3.25969625E+03 2.56678134E+03 2.12601181E+03 2.27577561E+03 4.83020816E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %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 1.11939599E+03 1.22266505E+03 9.92485818E+02 1.85348706E+03 1.26919150E+02 1.36131731E+02 1.12529845E+02 2.11915736E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 9.40505980E+01 1.77491593E+02 1.76949863E+01 1.43076527E+01 2.06278363E+01 2.09604198E+01 1.82891803E+01 3.53019992E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 0 42 2 0 45 2 3 48 4 3 51 4 6 54 6 30 57 6 33 60 4 33 63 4 36 66 2 36 69 2 36 72 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 24 7 9 12 7 12 15 7 15 18 7 15 30 5 18 21 7 21 24 7 21 27 8 30 33 3 33 36 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 48 2 0 3 51 2 3 0 39 3 3 0 42 3 3 0 45 3 3 6 54 5 6 3 48 6 6 3 51 6 9 6 54 8 15 30 57 8 30 33 60 6 30 33 63 6 33 30 57 5 33 36 66 3 33 36 69 3 33 36 72 3 36 33 60 2 36 33 63 2 39 0 42 12 39 0 45 12 42 0 45 12 48 3 51 13 60 33 63 13 66 36 69 12 66 36 72 12 69 36 72 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 24 7 6 9 12 7 9 24 21 9 9 12 15 9 12 9 24 10 12 15 18 10 12 15 30 7 15 18 21 9 15 30 33 4 18 15 30 7 18 21 24 10 18 21 27 11 24 21 27 11 30 33 36 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 54 1 39 0 3 6 3 42 0 3 6 3 45 0 3 6 3 9 6 3 48 1 9 6 3 51 1 12 9 6 54 2 12 15 30 57 2 15 30 33 60 1 15 30 33 63 1 18 15 30 57 2 24 9 6 54 2 30 33 36 66 3 30 33 36 69 3 30 33 36 72 3 36 33 30 57 1 39 0 3 48 3 39 0 3 51 3 42 0 3 48 3 42 0 3 51 3 45 0 3 48 3 45 0 3 51 3 48 3 6 54 1 51 3 6 54 1 57 30 33 60 1 57 30 33 63 1 60 33 36 66 3 60 33 36 69 3 60 33 36 72 3 63 33 36 66 3 63 33 36 69 3 63 33 36 72 3 3 9 -6 -54 5 33 15 -30 -57 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 24 2 3 6 9 12 2 6 9 24 21 4 6 9 12 15 4 9 24 21 18 4 9 24 21 27 4 9 12 -15 18 4 9 12 15 30 4 12 9 24 21 4 12 15 -18 21 4 12 15 30 33 2 15 12 9 24 4 15 18 -21 24 4 15 18 21 27 4 15 30 33 36 1 18 15 30 33 2 21 18 15 30 4 12 24 -9 -6 5 12 18 -15 -30 5 27 18 -21 -24 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 14 15 16 17 18 19 3 4 5 9 14 15 16 17 18 19 4 5 6 8 9 14 15 16 17 18 19 5 6 7 8 9 10 11 17 18 19 6 7 8 9 11 12 19 20 7 8 9 10 11 12 13 20 21 22 8 9 10 11 12 20 9 10 11 10 19 0 12 13 20 21 22 23 24 25 13 20 21 22 23 24 25 20 21 22 23 24 25 15 16 17 18 16 17 18 17 18 18 19 19 0 21 22 22 23 24 25 23 24 25 24 25 25 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 nh ca nb ca nb ca nb cl nh c3 c3 hc hc hc h1 h1 hn hn h1 h1 hc hc hc %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 1.55000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.55000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.90000000E-01 8.00000000E-01 7.90000000E-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 %FLAG IPOL %FORMAT(1I8) 0