%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:51 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 7 7 9 13 12 22 16 0 0 74 1 9 12 16 7 8 4 7 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 Cl1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -2.81716758E+00 -1.58898456E+00 -3.82850523E+00 -2.98845720E-01 2.37254346E+00 -4.11823980E-01 -1.19538288E+00 -9.03826080E+00 -1.77667425E+00 2.83356765E+00 2.72241162E+00 2.51467740E+00 9.45737370E-01 9.45737370E-01 9.45737370E-01 7.67523276E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.54500000E+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 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 9 12 10 7 8 5 3 1 1 1 1 2 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.86100000E+02 3.22800000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36200000E+00 1.72900000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 5.84000000E+01 6.38000000E+01 4.70000000E+01 4.89000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09334880E+00 2.09265067E+00 2.10539158E+00 1.92248100E+00 1.91061275E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 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 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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.01803794E+05 7.91544157E+05 5.81803229E+05 1.63123475E+06 1.83982239E+06 1.40513595E+06 3.24095688E+06 7.62451550E+04 8.59947003E+04 6.00750218E+04 1.54217681E+05 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.82786631E+04 1.74057868E+05 6.55825601E+03 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.14502845E+02 6.93079947E+02 6.99746810E+02 9.92485818E+02 1.11939599E+03 1.15202544E+03 1.85348706E+03 1.04660679E+02 1.18043746E+02 1.16187983E+02 1.97211104E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.25287818E+02 2.11915736E+02 2.00642027E+01 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 18 36 6 18 39 6 18 42 6 21 45 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 1 3 15 1 6 9 1 6 12 1 9 15 1 9 18 3 12 21 4 15 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 3 0 27 2 9 6 33 2 9 18 36 6 9 18 39 6 9 18 42 6 12 0 27 2 12 6 33 2 12 21 45 7 15 3 30 2 36 18 39 8 36 18 42 8 39 18 42 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 0 12 6 1 0 12 21 3 3 0 12 1 3 15 9 1 3 15 24 4 6 9 15 1 6 9 18 5 6 12 21 3 9 6 12 1 9 15 24 4 15 9 18 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 6 33 1 0 12 21 45 2 6 9 18 36 3 6 9 18 39 3 6 9 18 42 3 27 0 12 6 1 6 12 21 45 2 9 15 3 30 1 12 0 3 30 1 27 0 3 15 1 15 9 6 33 1 15 9 18 36 3 15 9 18 39 3 15 9 18 42 3 18 9 6 33 1 27 0 12 21 1 21 12 6 33 1 24 15 3 30 1 27 0 3 30 1 27 0 -12 -3 4 0 15 -3 -30 4 9 12 -6 -33 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 9 1 0 3 15 24 1 0 12 -6 9 1 3 0 12 6 1 3 0 12 21 1 3 15 -9 6 1 3 15 9 18 1 6 9 15 24 1 9 6 12 21 1 12 0 3 15 1 12 6 -9 15 1 12 6 9 18 1 18 9 15 24 1 6 15 -9 -18 4 0 6 -12 -21 4 3 9 -15 -24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 16 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 12 13 14 15 16 5 6 7 8 9 11 12 13 14 15 6 7 8 10 11 12 16 7 9 10 11 12 13 14 15 9 12 13 14 15 10 12 16 11 11 0 0 14 15 15 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 c3 oh cl ha ha ha hc hc hc ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %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 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01