%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:07 %FLAG TITLE %FORMAT(20a4) (1R,2S,8R,9S)-1,9,10,11,12,12-h %FLAG POINTERS %FORMAT(10I8) 25 8 6 21 16 37 33 87 0 0 160 1 21 37 87 10 16 15 8 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 H2 C4 O1 S1 O2 O3 C5 C6 C7 C8 C9 Cl1 Cl2 Cl3 Cl4 Cl5 Cl6 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) 2.95201260E+00 -1.84409676E+00 2.02449753E+00 -1.84409676E+00 2.02449753E+00 2.95201260E+00 -7.22696418E+00 1.44375283E+01 -7.99958970E+00 -7.22696418E+00 1.42862832E+00 -7.14314160E-01 -7.14314160E-01 1.42862832E+00 2.45818827E+00 -1.55436219E+00 -1.55436219E+00 -1.30289445E+00 -1.34845020E-01 -1.34845020E-01 -1.30289445E+00 9.62137440E-01 9.62137440E-01 9.62137440E-01 9.62137440E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 1 6 8 16 8 8 6 6 6 6 6 17 17 17 17 17 17 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 3.20600000E+01 1.60000000E+01 1.60000000E+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 3.54500000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 2 1 3 4 5 3 1 6 6 1 1 7 7 7 7 7 7 8 8 8 8 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 21 11 19 9 11 6 6 1 3 12 9 8 9 6 3 2 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.03100000E+02 3.35900000E+02 3.37300000E+02 2.53900000E+02 4.48700000E+02 3.28300000E+02 2.79000000E+02 5.89700000E+02 3.28800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.53500000E+00 1.09300000E+00 1.09200000E+00 1.69900000E+00 1.49700000E+00 1.50800000E+00 1.78600000E+00 1.32400000E+00 1.72200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.13200000E+01 4.63700000E+01 6.32100000E+01 6.77800000E+01 4.63600000E+01 6.35300000E+01 5.78500000E+01 5.08400000E+01 6.96700000E+01 7.12600000E+01 6.43300000E+01 6.37100000E+01 5.77100000E+01 5.84300000E+01 5.42300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.94604295E+00 1.92073567E+00 1.93085858E+00 1.89228679E+00 1.92108473E+00 1.94499575E+00 1.92562259E+00 1.89926811E+00 1.90275877E+00 1.63502514E+00 2.15408629E+00 2.01288909E+00 1.95599133E+00 2.14413791E+00 1.93783990E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.65000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 3.83333333E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.50000000E-01 1.90000000E+00 6.65000000E+00 4.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 1.20000000E+00 1.20000000E+00 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 2.00000000E+00 2.00000000E+00 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 6.28541240E+05 5.33379252E+04 3.61397723E+05 2.09861767E+06 2.02461849E+05 1.28707992E+06 4.19430400E+06 6.47841731E+05 5.44261042E+04 3.70622491E+05 1.32911052E+06 3.79876399E+05 9.24822270E+05 8.61541883E+04 5.57281136E+05 1.86068943E+06 5.74393458E+05 8.19971662E+05 1.83982239E+06 1.74057868E+05 1.11729277E+06 3.69078434E+06 1.15256113E+06 1.63123475E+06 3.24095688E+06 6.78771368E+04 4.98586848E+03 3.63097246E+04 1.42791446E+05 3.69471530E+04 6.01816484E+04 1.22102013E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 5.85549272E+02 1.04986921E+02 4.95732238E+02 1.17824605E+03 2.25248294E+02 1.03022002E+03 2.04800000E+03 6.26720080E+02 1.11805549E+02 5.29252520E+02 1.10369829E+03 5.64885984E+02 5.99015525E+02 1.12529845E+02 5.19163331E+02 1.04466382E+03 5.55666448E+02 5.31102864E+02 1.11939599E+03 2.11915736E+02 9.73951183E+02 1.94933195E+03 1.04286543E+03 9.92485818E+02 1.85348706E+03 1.06076943E+02 1.76949863E+01 8.66220817E+01 1.89165096E+02 9.21192136E+01 9.40505980E+01 1.77491593E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 63 3 0 66 3 3 6 4 9 12 4 15 69 3 15 72 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 1 0 3 2 3 39 2 3 9 2 9 15 2 9 30 2 15 18 1 18 21 5 21 24 6 21 27 5 30 42 2 30 33 7 30 60 8 33 36 9 33 57 10 36 39 7 36 54 10 39 42 2 39 51 8 42 45 8 42 48 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 2 3 0 63 5 3 0 66 5 3 9 12 2 6 3 39 2 6 3 9 2 9 15 69 5 9 15 72 5 12 9 15 2 12 9 30 2 18 15 69 8 18 15 72 8 27 0 63 8 27 0 66 8 63 0 66 16 69 15 72 16 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 21 1 0 3 39 3 0 3 9 3 3 0 27 4 3 39 36 6 3 39 42 3 3 39 51 7 3 9 15 3 3 9 30 3 9 3 39 3 9 15 18 4 9 30 42 3 9 30 33 6 9 30 60 7 15 9 30 3 15 18 21 1 18 21 24 9 18 21 27 10 24 21 27 9 30 42 39 3 30 42 45 7 30 42 48 7 30 33 36 11 30 33 57 12 33 30 42 6 33 30 60 13 33 36 39 11 33 36 54 14 36 33 57 14 36 39 42 6 36 39 51 13 39 36 54 12 39 42 45 7 39 42 48 7 42 30 60 7 42 39 51 7 45 42 48 15 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 12 6 3 9 15 69 2 3 9 15 72 2 27 0 3 6 9 27 0 -3 6 10 63 0 3 6 2 66 0 3 6 2 6 3 39 36 2 6 3 39 42 6 6 3 39 51 9 6 3 -39 51 10 6 3 9 12 11 6 3 9 15 6 6 3 9 30 6 63 0 3 9 2 66 0 3 9 2 12 9 3 39 6 12 9 15 18 9 12 9 -15 18 10 12 9 15 69 2 12 9 15 72 2 12 9 30 42 6 12 9 30 33 2 12 9 30 60 9 12 9 -30 60 10 21 18 15 69 7 21 18 15 72 7 63 0 27 21 7 66 0 27 21 7 30 9 15 69 2 30 9 15 72 2 63 0 3 39 2 66 0 3 39 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 21 18 1 0 27 21 24 1 0 3 39 36 2 0 3 39 42 3 0 3 -39 42 4 0 3 -39 42 5 0 3 39 51 2 0 3 9 15 3 0 3 -9 15 4 0 3 -9 15 5 0 3 9 30 3 0 3 -9 30 4 0 3 -9 30 5 3 0 27 21 7 3 39 36 33 8 3 39 36 54 8 3 39 -42 30 3 3 39 -42 30 4 3 39 -42 30 5 3 39 42 45 2 3 39 42 48 2 3 9 15 18 2 3 9 -30 42 3 3 9 -30 42 4 3 9 -30 42 5 3 9 -30 33 2 3 9 30 60 2 27 0 3 9 2 9 3 39 36 2 9 3 -39 42 3 9 3 -39 42 4 9 3 -39 42 5 9 3 39 51 2 9 15 18 21 7 9 30 -42 39 3 9 30 -42 39 4 9 30 -42 39 5 9 30 42 45 2 9 30 42 48 2 9 30 -33 36 8 9 30 33 57 8 15 9 3 39 3 15 9 -3 39 4 15 9 -3 39 5 15 9 30 42 3 15 9 -30 42 4 15 9 -30 42 5 15 9 30 33 2 15 9 30 60 2 15 18 21 24 1 15 18 21 27 1 18 15 9 30 2 27 0 3 39 2 30 9 -3 39 3 30 9 -3 39 4 30 9 -3 39 5 30 42 -39 36 2 30 42 39 51 2 30 33 -36 39 12 30 33 -36 39 13 30 33 36 54 13 33 30 -42 39 2 33 30 42 45 2 33 30 42 48 2 33 36 -39 42 8 33 36 39 51 8 36 33 -30 42 8 36 33 30 60 8 36 39 42 45 2 36 39 42 48 2 39 36 33 57 13 39 42 30 60 2 42 30 33 57 8 42 39 36 54 8 45 42 30 60 14 45 42 -30 60 10 45 42 39 51 14 45 42 -39 51 10 48 42 30 60 14 48 42 -30 60 10 48 42 39 51 14 48 42 -39 51 10 51 39 36 54 8 54 36 33 57 13 57 33 30 60 8 36 30 -33 -57 15 33 39 -36 -54 15 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 13 14 15 18 22 23 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 4 5 6 10 11 13 14 15 18 22 23 5 6 7 8 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 6 7 11 12 14 15 21 24 25 7 8 9 10 11 12 14 15 21 24 25 8 9 10 11 24 25 9 10 22 23 24 25 10 14 22 23 12 13 14 15 16 17 18 19 20 21 24 25 13 14 15 16 17 18 19 20 21 14 15 16 17 18 19 20 21 15 16 17 18 19 20 21 22 23 16 17 18 19 20 21 17 18 21 18 21 19 20 21 0 23 0 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 hc c3 hc c3 os s4 o os c3 c2 c2 c3 c3 cl cl cl cl cl cl h1 h1 h1 h1 %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 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.80000000E+00 1.50000000E+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 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-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 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0