%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:28 %FLAG TITLE %FORMAT(20a4) 1,2,3,4,7,8-hexachlorodibenzo-p %FLAG POINTERS %FORMAT(10I8) 22 4 2 22 4 34 10 58 0 0 111 1 22 34 58 4 5 3 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 Cl1 Cl2 O1 C7 C8 C9 C10 C11 C12 Cl3 Cl4 Cl5 Cl6 O2 H1 H2 %FLAG CHARGE %FORMAT(5E16.8) -1.88054136E+00 1.24276086E+00 1.24276086E+00 -1.87871913E+00 3.82668300E-01 3.82668300E-01 -9.12937230E-01 -9.12937230E-01 -3.63352662E+00 1.49058414E+00 1.49058414E+00 5.33913390E-01 3.93601680E-01 3.93601680E-01 5.33913390E-01 -3.35290320E-01 -5.01113250E-01 -5.01113250E-01 -3.35290320E-01 -3.63352662E+00 3.22352487E+00 3.22352487E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 17 17 8 6 6 6 6 6 6 17 17 17 17 8 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 2 2 2 2 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 12 11 8 6 5 2 1 8 9 8 7 7 5 4 1 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 3.72400000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 5.85200000E+01 6.97900000E+01 4.84600000E+01 6.33100000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.08392402E+00 2.08043336E+00 2.09457053E+00 2.09352334E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 1.63123475E+06 3.24095688E+06 5.57281136E+05 1.11729277E+06 3.61397723E+05 7.62451550E+04 1.54217681E+05 4.68711055E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 9.92485818E+02 1.85348706E+03 5.19163331E+02 9.73951183E+02 4.95732238E+02 1.04660679E+02 1.97211104E+02 9.73010751E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 60 2 9 63 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 57 3 3 6 1 6 9 1 6 24 3 9 12 1 12 15 1 12 21 4 15 18 4 24 27 3 27 42 1 27 30 1 30 33 1 30 57 3 33 36 1 33 54 4 36 39 1 36 51 4 39 42 1 39 48 4 42 45 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 60 4 6 9 63 4 12 9 63 4 15 0 60 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 15 18 2 0 3 57 3 0 3 6 1 3 0 15 1 3 57 30 5 3 6 9 1 3 6 24 3 6 3 57 3 6 9 12 1 6 24 27 5 9 6 24 3 9 12 15 1 9 12 21 2 12 15 18 2 15 12 21 2 24 27 42 3 24 27 30 3 27 42 39 1 27 42 45 2 27 30 33 1 27 30 57 3 30 27 42 1 30 33 36 1 30 33 54 2 33 30 57 3 33 36 39 1 33 36 51 2 36 33 54 2 36 39 42 1 36 39 48 2 39 36 51 2 39 42 45 2 42 39 48 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 63 1 60 0 3 6 1 60 0 15 12 1 15 12 9 63 1 60 0 15 18 1 21 12 9 63 1 24 6 9 63 1 60 0 3 57 1 60 0 -15 -3 3 6 12 -9 -63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 21 1 0 3 57 30 2 0 3 -6 9 1 0 3 6 24 1 3 0 15 12 1 3 0 15 18 1 3 57 30 27 2 3 57 30 33 2 3 6 -9 12 1 3 6 -24 27 2 15 0 3 6 1 6 3 57 30 2 6 9 -12 15 1 6 9 12 21 1 6 24 27 42 2 6 24 -27 30 2 9 6 3 57 1 9 6 24 27 2 9 12 15 18 1 12 9 6 24 1 15 0 3 57 1 18 15 12 21 1 24 6 3 57 1 24 27 42 39 1 24 27 42 45 1 24 27 30 33 1 24 27 -30 57 1 27 42 39 36 1 27 42 39 48 1 27 30 -33 36 1 27 30 33 54 1 30 27 42 39 1 30 27 42 45 1 30 33 -36 39 1 30 33 36 51 1 33 30 27 42 1 33 36 -39 42 1 33 36 39 48 1 36 33 30 57 1 36 39 42 45 1 39 36 33 54 1 42 27 30 57 1 42 39 36 51 1 45 42 39 48 1 48 39 36 51 1 51 36 33 54 1 54 33 30 57 1 0 6 -3 -57 3 3 9 -6 -24 3 9 15 -12 -21 3 0 12 -15 -18 3 30 42 -27 -24 3 27 33 -30 -57 3 30 36 -33 -54 3 33 39 -36 -51 3 36 42 -39 -48 3 27 39 -42 -45 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 11 20 21 3 4 5 6 7 9 10 11 12 20 21 22 4 5 6 8 9 10 11 15 20 21 22 5 6 7 8 9 10 20 22 6 7 8 9 21 22 7 8 20 21 22 8 21 22 10 11 12 14 15 16 20 22 11 12 13 14 15 16 17 19 20 12 13 14 15 16 18 19 20 13 14 15 17 18 19 20 14 15 16 17 18 19 20 15 16 17 18 19 16 17 18 20 17 18 19 20 21 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) ca ca ca ca ca ca cl cl os ca ca ca ca ca ca cl cl cl cl os 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 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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0