%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:50 %FLAG TITLE %FORMAT(20a4) diethoxy-thioxo-[(3,5,6-trichlo %FLAG POINTERS %FORMAT(10I8) 29 10 11 18 24 25 33 37 0 0 133 1 18 25 37 11 18 11 10 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 P1 S1 O2 C3 C4 O3 C5 C6 C7 C8 C9 N1 Cl1 Cl2 Cl3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) -2.12472018E+00 2.74792284E+00 -9.43915140E+00 2.25446296E+01 -1.10080914E+01 -9.43915140E+00 2.74792284E+00 -2.12472018E+00 -1.01370655E+01 1.19100953E+01 -1.49605083E+00 -1.23000525E+00 -1.68920721E+00 9.34075098E+00 -1.18299172E+01 -1.86231906E+00 -5.04757710E-01 -5.55780150E-01 1.01680434E+00 1.01680434E+00 1.01680434E+00 1.19720511E+00 1.19720511E+00 1.19720511E+00 1.19720511E+00 1.01680434E+00 1.01680434E+00 1.01680434E+00 3.25814724E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 15 16 8 6 6 8 6 6 6 6 6 7 17 17 17 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.09700000E+01 3.20600000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 2 1 1 2 5 5 5 5 5 6 7 7 7 8 8 8 9 9 9 9 8 8 8 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 11 12 4 9 7 5 6 8 7 7 6 4 3 1 1 1 4 3 2 1 1 4 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 3.42500000E+02 2.50800000E+02 3.72400000E+02 4.83100000E+02 4.78400000E+02 3.22800000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.60200000E+00 1.92200000E+00 1.37300000E+00 1.34200000E+00 1.38700000E+00 1.72900000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77800000E+01 4.63600000E+01 4.63700000E+01 7.84800000E+01 5.08400000E+01 3.96900000E+01 4.53700000E+01 7.79600000E+01 7.25400000E+01 6.97900000E+01 6.85900000E+01 6.71800000E+01 5.85200000E+01 6.91600000E+01 4.84600000E+01 6.12100000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.05948940E+00 1.89926811E+00 2.04692302E+00 1.77622234E+00 2.15408629E+00 2.08846188E+00 2.08043336E+00 2.02213934E+00 2.09387240E+00 2.08392402E+00 2.14029818E+00 2.09457053E+00 2.02720080E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 8.00000000E-01 1.20000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 9.00000000E-01 4.80000000E+00 3.62500000E+00 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 0.00000000E+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 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 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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 2.54188684E+06 1.58759528E+06 6.02589390E+06 2.09861767E+06 1.28707992E+06 5.04534981E+06 4.19430400E+06 9.24822270E+05 5.57281136E+05 2.25370349E+06 1.86068943E+06 8.19971662E+05 9.95480466E+05 5.89818288E+05 2.45746558E+06 2.01562190E+06 8.82619071E+05 9.44293233E+05 1.83982239E+06 1.11729277E+06 4.45680857E+06 3.69078434E+06 1.63123475E+06 1.76079018E+06 3.24095688E+06 9.71708117E+04 5.33379252E+04 2.54238516E+05 2.02461849E+05 8.61541883E+04 8.96776989E+04 1.74057868E+05 7.51607703E+03 6.78771368E+04 3.63097246E+04 1.81087383E+05 1.42791446E+05 6.01816484E+04 6.20665997E+04 1.22102013E+05 4.98586848E+03 3.25969625E+03 8.59947003E+04 4.68711055E+04 2.26202022E+05 1.79647996E+05 7.62451550E+04 7.91627154E+04 1.54217681E+05 6.55825601E+03 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.22636552E+03 1.08210555E+03 2.19561270E+03 1.17824605E+03 1.03022002E+03 2.12431120E+03 2.04800000E+03 5.99015525E+02 5.19163331E+02 1.08732781E+03 1.04466382E+03 5.31102864E+02 7.36907417E+02 6.33305958E+02 1.34630496E+03 1.28923404E+03 6.53361429E+02 8.01323529E+02 1.11939599E+03 9.73951183E+02 2.02586711E+03 1.94933195E+03 9.92485818E+02 1.22266505E+03 1.85348706E+03 1.26919150E+02 1.04986921E+02 2.38716853E+02 2.25248294E+02 1.12529845E+02 1.36131731E+02 2.11915736E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 2.01468199E+02 1.89165096E+02 9.40505980E+01 1.13252061E+02 1.77491593E+02 1.76949863E+01 1.43076527E+01 1.18043746E+02 9.73010751E+01 2.22617115E+02 2.09772716E+02 1.04660679E+02 1.26451907E+02 1.97211104E+02 2.00642027E+01 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 54 2 0 57 2 0 60 2 3 63 4 3 66 4 18 69 4 18 72 4 21 75 2 21 78 2 21 81 2 33 84 11 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 5 9 12 6 9 15 5 9 24 5 15 18 3 18 21 1 24 27 7 27 42 8 27 30 9 30 33 9 30 51 10 33 36 9 36 39 9 36 48 10 39 42 8 39 45 10 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 63 2 0 3 66 2 3 0 54 3 3 0 57 3 3 0 60 3 6 3 63 5 6 3 66 5 15 18 69 5 15 18 72 5 18 21 75 3 18 21 78 3 18 21 81 3 21 18 69 2 21 18 72 2 30 33 84 15 36 33 84 15 54 0 57 17 54 0 60 17 57 0 60 17 63 3 66 18 69 18 72 18 75 21 78 17 75 21 81 17 78 21 81 17 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 6 9 12 6 6 9 15 7 6 9 24 7 9 15 18 4 9 24 27 8 12 9 15 6 12 9 24 6 15 9 24 7 15 18 21 1 24 27 42 9 24 27 30 10 27 42 39 11 27 30 33 12 27 30 51 13 30 27 42 14 30 33 36 12 33 30 51 13 33 36 39 12 33 36 48 13 36 39 42 14 36 39 45 13 39 36 48 13 42 39 45 16 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 54 0 3 6 5 54 0 -3 6 6 57 0 3 6 5 57 0 -3 6 6 60 0 3 6 5 60 0 -3 6 6 9 6 3 63 1 9 6 3 66 1 9 15 18 69 1 9 15 18 72 1 15 18 21 75 5 15 18 -21 75 6 15 18 21 78 5 15 18 -21 78 6 15 18 21 81 5 15 18 -21 81 6 27 30 33 84 9 39 36 33 84 9 48 36 33 84 9 51 30 33 84 9 54 0 3 63 10 54 0 3 66 10 57 0 3 63 10 57 0 3 66 10 60 0 3 63 10 60 0 3 66 10 69 18 21 75 10 69 18 21 78 10 69 18 21 81 10 72 18 21 75 10 72 18 21 78 10 72 18 21 81 10 30 36 -33 -84 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 3 6 9 12 2 3 6 9 15 3 3 6 -9 15 4 3 6 9 24 3 3 6 -9 24 4 6 9 15 18 3 6 9 -15 18 4 6 9 24 27 2 9 15 18 21 1 9 24 27 42 7 9 24 27 30 7 12 9 15 18 2 12 9 24 27 2 15 9 24 27 2 18 15 9 24 3 18 15 -9 24 4 24 27 42 39 8 24 27 30 33 9 24 27 30 51 9 27 42 39 36 8 27 42 39 45 8 27 30 -33 36 9 30 27 42 39 8 30 33 -36 39 9 30 33 36 48 9 33 30 27 42 9 33 36 -39 42 9 33 36 39 45 9 36 33 30 51 9 42 27 30 51 9 42 39 36 48 9 45 39 36 48 9 30 42 -27 -24 11 27 33 -30 -51 11 33 39 -36 -48 11 36 45 -39 -42 11 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 19 20 21 22 23 3 4 5 6 9 19 20 21 22 23 4 5 6 7 9 10 19 20 21 22 23 5 6 7 8 9 10 11 15 22 23 24 25 6 7 9 10 7 8 9 10 24 25 26 27 28 8 9 24 25 26 27 28 24 25 26 27 28 10 11 12 14 15 18 11 12 13 14 15 16 18 29 12 13 14 15 17 18 29 13 14 15 16 17 18 29 14 15 16 17 18 29 15 16 17 29 16 17 18 17 29 29 20 21 22 23 21 22 23 22 23 23 0 25 26 27 28 26 27 28 27 28 28 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) c3 c3 os p5 s os c3 c3 os ca ca ca ca ca nb cl cl cl hc hc hc h1 h1 h1 h1 hc hc hc 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 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 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 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.85000000E+00 1.80000000E+00 1.50000000E+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 1.55000000E+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 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 8.50000000E-01 8.60000000E-01 9.60000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0