%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/21 09:10:38 %FLAG TITLE %FORMAT(20a4) Topology produced by mdgx %FLAG POINTERS %FORMAT(10I8) 25 4 5 7 10 8 21 9 0 0 52 1 7 8 9 3 3 2 3 0 0 0 0 0 0 0 0 1 12 0 13 %FLAG ATOM_NAME %FORMAT(20a4) C3 H3 C2 H2 C1 H1 C6 H5 C5 H4 C4 Br1 SH1 PL1APL1BPL2APL2BPL3APL3BPL4A PL4BPL5APL5BPL6APL6B %FLAG CHARGE %FORMAT(5E16.8) 4.45006788E+00 1.93211047E+00 -1.30289445E-01 2.73534945E+00 2.31769434E+00 2.27669418E+00 -1.30289445E-01 2.73534945E+00 4.45006788E+00 1.93211047E+00 1.12012478E+00 -1.82223000E+00 -4.55557500E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 -1.82223000E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 1 6 1 6 1 6 1 6 1 6 35 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 7.99000000E+01 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 2 1 2 1 2 1 2 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 23 17 21 14 18 13 18 13 16 13 14 11 10 11 10 9 8 7 6 5 4 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) LIG %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.62700000E+02 3.45800000E+02 4.61100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.90790000E+00 1.08600000E+00 1.39840000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.82000000E+01 6.28000000E+01 6.66000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09230160E+00 2.08217869E+00 2.09474507E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451551E+04 5.71629601E+03 2.56408029E+06 2.49530375E+05 7.94009451E+06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 1.39615212E+03 2.81466585E+02 3.65230869E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 24 27 2 18 21 2 12 15 2 6 9 2 0 3 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 30 33 1 24 30 3 18 24 3 12 18 3 6 12 3 0 6 3 0 30 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 27 24 30 1 21 18 24 1 18 24 27 1 15 12 18 1 12 18 21 1 9 6 12 1 6 12 15 1 3 0 6 1 3 0 30 1 0 6 9 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 24 30 33 2 18 24 30 3 12 18 24 3 6 0 30 3 6 12 18 3 0 6 12 3 0 30 24 3 0 30 33 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 27 24 30 33 1 21 18 24 27 1 21 18 24 30 1 15 12 18 21 1 15 12 18 24 1 12 18 24 27 1 30 0 6 9 1 9 6 12 15 1 9 6 12 18 1 6 12 18 21 1 3 0 6 9 1 3 0 6 12 1 3 0 30 24 1 3 0 30 33 1 0 6 12 15 1 0 30 24 27 1 18 30 -24 -27 2 12 24 -18 -21 2 6 18 -12 -15 2 0 12 -6 -9 2 3 0 -30 -6 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 18 24 30 33 1 30 0 6 12 1 12 18 -24 30 1 6 0 30 24 1 6 0 30 33 1 6 12 -18 24 1 0 6 12 18 1 0 30 -24 18 1 0 24 -30 -33 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 3 4 5 9 11 12 13 14 15 16 17 18 19 20 21 22 23 4 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 5 6 7 11 14 15 16 17 18 19 20 21 24 25 6 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 7 8 9 14 15 16 17 18 19 22 23 24 25 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 9 10 11 14 15 16 17 20 21 22 23 24 25 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 11 12 13 14 15 18 19 20 21 22 23 24 25 12 13 14 15 16 17 18 19 20 21 22 23 24 25 13 16 17 18 19 20 21 22 23 24 25 16 17 18 19 20 21 22 23 24 25 15 16 17 18 19 20 21 22 23 24 25 16 17 18 19 20 21 22 23 24 25 17 18 19 20 21 22 23 24 25 18 19 20 21 22 23 24 25 19 20 21 22 23 24 25 20 21 22 23 24 25 21 22 23 24 25 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) ca ha ca ha ca ha ca ha ca ha ca br EP EP EP EP EP EP EP EP EP EP EP EP EP %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E B E B E B E S E M M 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 SOLVENT_POINTERS %FORMAT(3I8) 1 1 2 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) 25 %FLAG BOX_DIMENSIONS %FORMAT(5E16.8) 9.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.00000000E-01 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG VIRTUAL_SITE_FRAMES %FORMAT(10I8) 13 12 11 -1 -1 9 14 5 3 7 -1 8 15 5 3 7 -1 8 16 3 1 5 -1 8 17 3 1 5 -1 8 18 1 11 3 -1 8 19 1 11 3 -1 8 20 11 9 1 -1 8 21 11 9 1 -1 8 22 9 7 11 -1 8 23 9 7 11 -1 8 24 7 5 9 -1 8 25 7 5 9 -1 8 %FLAG VIRTUAL_SITE_FRAME_DETAILS %FORMAT(5E16.8) -8.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0