%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:43 %FLAG TITLE %FORMAT(20a4) (3aR,7aR)-2-(trichloromethylsul %FLAG POINTERS %FORMAT(10I8) 24 8 8 17 20 26 44 42 0 0 133 1 17 26 42 11 18 21 9 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 C6 H2 C7 O1 N1 C8 O2 S1 C9 Cl1 Cl2 Cl3 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -6.34136040E-01 -3.09596877E+00 -3.09596877E+00 -6.34136040E-01 -2.56205538E+00 1.80582993E+00 -2.56205538E+00 1.80582993E+00 1.28685883E+01 -9.57581865E+00 -8.53532532E+00 1.28685883E+01 -9.57581865E+00 1.85867460E+00 4.24032921E+00 -1.74205188E+00 -1.74205188E+00 -1.74205188E+00 1.27920546E+00 1.27920546E+00 2.46547719E+00 2.46547719E+00 1.27920546E+00 1.27920546E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 1 6 1 6 8 7 6 8 16 6 17 17 17 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 3.20600000E+01 1.20100000E+01 3.54500000E+01 3.54500000E+01 3.54500000E+01 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 2 2 1 1 3 1 3 2 4 5 2 4 6 1 7 7 7 3 3 8 8 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 12 11 12 14 8 12 6 8 3 7 5 1 4 3 2 1 1 2 1 1 2 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) 3.03100000E+02 3.28300000E+02 3.37300000E+02 5.89700000E+02 3.44300000E+02 3.28300000E+02 6.48000000E+02 4.78200000E+02 2.81600000E+02 2.25800000E+02 2.79000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.50800000E+00 1.09200000E+00 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.21400000E+00 1.34500000E+00 1.71700000E+00 1.82100000E+00 1.78600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.37900000E+01 6.43300000E+01 4.56600000E+01 6.35300000E+01 4.70300000E+01 5.00400000E+01 6.78600000E+01 6.80300000E+01 4.72000000E+01 6.53300000E+01 6.19700000E+01 7.58300000E+01 6.37100000E+01 5.76000000E+01 5.42300000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92911325E+00 2.15408629E+00 2.04727209E+00 1.94499575E+00 1.92841512E+00 2.11080210E+00 2.00974750E+00 2.14867576E+00 1.91427794E+00 2.21901256E+00 2.10085372E+00 2.12982620E+00 1.75056599E+00 1.97117570E+00 1.93783990E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 7.00000000E-02 1.00000000E-01 1.90000000E+00 6.65000000E+00 0.00000000E+00 1.15000000E+00 3.80000000E-01 2.50000000E+00 1.50000000E-01 8.00000000E-01 8.00000000E-02 1.50000000E+00 3.33333333E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 1.20000000E+00 0.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 6.47841731E+05 5.74393458E+05 5.44261042E+04 3.79876399E+05 9.95480466E+05 8.82619071E+05 8.96776989E+04 6.06829342E+05 9.44293233E+05 2.09861767E+06 1.86068943E+06 2.02461849E+05 1.32911052E+06 2.01562190E+06 4.19430400E+06 1.83982239E+06 1.63123475E+06 1.74057868E+05 1.15256113E+06 1.76079018E+06 3.69078434E+06 3.24095688E+06 8.59947003E+04 7.62451550E+04 6.55825601E+03 4.77908183E+04 7.91627154E+04 1.79647996E+05 1.54217681E+05 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 6.26720080E+02 5.55666448E+02 1.11805549E+02 5.64885984E+02 7.36907417E+02 6.53361429E+02 1.36131731E+02 6.77220874E+02 8.01323529E+02 1.17824605E+03 1.04466382E+03 2.25248294E+02 1.10369829E+03 1.28923404E+03 2.04800000E+03 1.11939599E+03 9.92485818E+02 2.11915736E+02 1.04286543E+03 1.22266505E+03 1.94933195E+03 1.85348706E+03 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.03580945E+02 1.26451907E+02 2.09772716E+02 1.97211104E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 54 3 0 57 3 3 60 5 6 63 5 9 66 3 9 69 3 12 15 3 18 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 3 2 3 6 4 6 9 2 9 12 1 12 33 6 12 18 1 18 24 6 24 27 7 24 30 8 30 33 8 30 39 9 33 36 7 39 42 10 42 45 11 42 48 11 42 51 11 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 21 2 0 3 60 5 3 0 54 7 3 0 57 7 3 6 63 8 6 3 60 8 6 9 66 7 6 9 69 7 9 6 63 5 9 12 15 2 12 9 66 2 12 9 69 2 12 18 21 2 15 12 33 11 15 12 18 2 18 0 54 2 18 0 57 2 21 18 24 11 54 0 57 18 66 9 69 18 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 1 0 18 24 3 0 3 6 4 3 0 18 6 3 6 9 4 6 9 12 6 9 12 33 3 9 12 18 1 12 33 30 9 12 33 36 10 12 18 24 3 18 12 33 3 18 24 27 10 18 24 30 9 24 30 33 12 24 30 39 13 27 24 30 14 30 33 36 14 30 39 42 15 33 30 39 13 39 42 45 16 39 42 48 16 39 42 51 16 45 42 48 17 45 42 51 17 48 42 51 17 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 12 15 4 0 3 6 63 10 3 0 18 21 5 3 6 9 66 12 3 6 -9 66 13 3 6 9 69 12 3 6 -9 69 13 54 0 3 6 12 54 0 -3 6 13 57 0 3 6 12 57 0 -3 6 13 6 9 12 15 5 9 6 3 60 10 9 12 18 21 4 12 9 6 63 11 54 0 18 12 4 57 0 18 12 4 15 12 9 66 15 15 12 9 69 15 15 12 33 30 6 15 12 33 36 16 15 12 -33 36 17 15 12 18 21 15 15 12 18 24 5 18 0 3 60 11 18 12 9 66 4 18 12 9 69 4 54 0 18 21 15 57 0 18 21 15 21 18 12 33 5 21 18 24 27 16 21 18 -24 27 17 21 18 24 30 6 54 0 18 24 5 57 0 18 24 5 33 12 9 66 5 33 12 9 69 5 54 0 3 60 11 57 0 3 60 11 60 3 6 63 10 63 6 9 66 11 63 6 9 69 11 6 0 -3 -60 20 3 9 -6 -63 20 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 9 1 0 18 -12 9 2 0 18 -12 9 3 0 18 12 33 5 0 18 24 27 6 0 18 24 30 7 0 18 -24 30 8 0 3 -6 9 9 0 3 -6 9 10 3 0 18 12 5 3 0 18 24 5 3 6 -9 12 11 18 0 3 6 11 6 9 12 33 5 6 9 -12 18 5 9 12 33 30 7 9 12 -33 30 8 9 12 33 36 6 9 12 18 24 5 12 33 -30 24 14 12 33 30 39 14 12 18 24 27 6 12 18 -24 30 7 12 18 -24 30 8 18 12 -33 30 7 18 12 -33 30 8 18 12 33 36 6 18 24 -30 33 14 18 24 30 39 14 24 18 -12 33 5 24 30 33 36 14 24 30 39 42 18 27 24 30 33 14 27 24 30 39 14 30 39 42 45 19 30 39 42 48 19 30 39 42 51 19 33 30 39 42 18 36 33 30 39 14 18 30 -24 -27 21 24 33 -30 -39 20 12 30 -33 -36 21 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 19 20 21 22 3 4 5 7 8 9 19 20 21 22 23 24 4 5 6 7 12 19 20 21 22 23 24 5 6 7 8 9 11 12 13 21 22 23 24 6 7 8 9 10 11 12 13 14 19 20 22 23 24 7 8 9 11 12 13 23 24 8 9 10 11 12 13 14 19 20 21 23 24 9 10 11 12 19 20 10 11 12 13 14 15 19 20 11 12 14 12 13 14 15 16 17 18 13 14 15 23 24 14 15 16 17 18 16 17 18 17 18 18 0 20 21 21 22 23 24 24 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 c2 c2 c3 c3 hc c3 hc c o n c o ss c3 cl cl cl hc hc ha ha 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 %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 %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 %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 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.80000000E+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 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 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 9.60000000E-01 7.20000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0