%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:02 %FLAG TITLE %FORMAT(20a4) 3-(dimethoxyphosphinothioylsulf %FLAG POINTERS %FORMAT(10I8) 31 10 12 20 25 28 29 42 0 0 144 1 20 28 42 16 24 14 14 0 0 0 0 0 0 0 0 0 31 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 P1 S1 O2 C2 S2 C3 N1 C4 O3 C5 C6 C7 C8 C9 C10 N2 N3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 2.31969879E+00 -9.06741648E+00 1.56329112E+01 -7.75358865E+00 -9.06741648E+00 2.31969879E+00 -7.20509742E+00 5.99331447E+00 -5.03846595E+00 1.26444540E+01 -1.08768909E+01 -3.01579065E+00 -1.17898281E+00 -2.37983238E+00 -1.79489655E+00 -1.71107397E+00 2.00991969E+00 -4.14921771E+00 4.97468790E-01 1.21542741E+00 1.21542741E+00 1.21542741E+00 1.21542741E+00 1.21542741E+00 1.21542741E+00 1.64729592E+00 1.64729592E+00 3.00303504E+00 2.65863357E+00 2.63676681E+00 2.93743476E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 15 16 8 6 16 6 7 6 8 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 3.09700000E+01 3.20600000E+01 1.60000000E+01 1.20100000E+01 3.20600000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.40100000E+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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 2 1 4 1 5 6 7 6 6 6 6 6 6 5 5 8 8 8 8 8 8 9 9 10 10 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 14 4 6 4 6 8 9 11 4 10 8 7 7 6 5 2 2 2 1 1 2 1 1 1 1 1 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) 3.01500000E+02 3.35900000E+02 3.42500000E+02 2.50800000E+02 1.63100000E+02 2.25800000E+02 3.30600000E+02 3.26400000E+02 5.23700000E+02 4.78200000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 4.92900000E+02 6.02900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.60200000E+00 1.92200000E+00 2.11490000E+00 1.82100000E+00 1.46000000E+00 1.10000000E+00 1.35680000E+00 1.34500000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 1.33600000E+00 1.31500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.84800000E+01 5.08400000E+01 3.96900000E+01 4.53700000E+01 3.93600000E+01 7.58600000E+01 6.02450000E+01 6.45300000E+01 4.23400000E+01 6.69700000E+01 6.39200000E+01 5.02200000E+01 7.59700000E+01 7.58300000E+01 6.84700000E+01 6.71600000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 7.01400000E+01 4.84600000E+01 7.35500000E+01 3.91800000E+01 3.90000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.05948940E+00 1.89926811E+00 2.04692302E+00 1.77622234E+00 1.79158125E+00 1.74916973E+00 1.95250067E+00 1.90031530E+00 1.91549968E+00 2.01079469E+00 2.11795796E+00 1.87413535E+00 1.84079955E+00 2.12982620E+00 2.00957296E+00 2.18497863E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.08950908E+00 2.09457053E+00 1.89211225E+00 1.91200902E+00 1.90572583E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E-01 1.20000000E+00 2.50000000E-01 3.80000000E+00 3.83333333E-01 3.33333333E-01 0.00000000E+00 4.80000000E+00 2.50000000E+00 4.00000000E+00 1.00000000E+00 3.62500000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 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 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 9.95480466E+05 5.89818288E+05 2.45746558E+06 2.01562190E+06 9.44293233E+05 9.24822270E+05 5.57281136E+05 2.25370349E+06 1.86068943E+06 8.82619071E+05 8.19971662E+05 6.47841731E+05 3.70622491E+05 1.64263766E+06 1.32911052E+06 6.06829342E+05 5.74393458E+05 3.79876399E+05 6.78771368E+04 3.63097246E+04 1.81087383E+05 1.42791446E+05 6.20665997E+04 6.01816484E+04 3.69471530E+04 3.25969625E+03 4.68930885E+04 2.44050579E+04 1.27716552E+05 9.96589437E+04 4.24594555E+04 4.15766412E+04 2.47595516E+04 2.09814978E+03 1.32801250E+03 8.59947003E+04 4.68711055E+04 2.26202022E+05 1.79647996E+05 7.91627154E+04 7.62451550E+04 4.77908183E+04 4.33325458E+03 2.82099197E+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 7.36907417E+02 6.33305958E+02 1.34630496E+03 1.28923404E+03 8.01323529E+02 5.99015525E+02 5.19163331E+02 1.08732781E+03 1.04466382E+03 6.53361429E+02 5.31102864E+02 6.26720080E+02 5.29252520E+02 1.16041466E+03 1.10369829E+03 6.77220874E+02 5.55666448E+02 5.64885984E+02 1.06076943E+02 8.66220817E+01 2.01468199E+02 1.89165096E+02 1.13252061E+02 9.40505980E+01 9.21192136E+01 1.43076527E+01 8.81685417E+01 7.10161395E+01 1.69194406E+02 1.58033097E+02 9.36708259E+01 7.81725398E+01 7.54103785E+01 1.14788417E+01 9.13231543E+00 1.18043746E+02 9.73010751E+01 2.22617115E+02 2.09772716E+02 1.26451907E+02 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.31591746E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 57 2 0 60 2 0 63 2 15 66 2 15 69 2 15 72 2 21 75 8 21 78 8 36 81 14 39 84 14 42 87 14 45 90 14 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 4 6 12 3 6 18 5 12 15 1 18 21 6 21 24 7 24 54 9 24 27 10 27 30 11 27 33 12 33 48 13 33 36 13 36 39 13 39 42 13 42 45 13 45 48 13 48 51 15 51 54 16 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 57 2 3 0 60 2 3 0 63 2 12 15 66 2 12 15 69 2 12 15 72 2 18 21 75 9 18 21 78 9 24 21 75 12 24 21 78 12 33 36 81 21 36 39 84 21 39 36 81 21 39 42 87 21 42 39 84 21 42 45 90 21 45 42 87 21 48 45 90 21 57 0 60 23 57 0 63 23 60 0 63 23 66 15 69 23 66 15 72 23 69 15 72 23 75 21 78 24 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 3 6 12 4 3 6 18 5 6 12 15 1 6 18 21 6 9 6 12 3 9 6 18 7 12 6 18 5 18 21 24 8 21 24 54 10 21 24 27 11 24 54 51 13 24 27 30 14 24 27 33 15 27 24 54 16 27 33 48 17 27 33 36 17 30 27 33 18 33 48 45 19 33 48 51 20 33 36 39 19 36 33 48 19 36 39 42 19 39 42 45 19 42 45 48 19 45 48 51 20 48 51 54 22 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 57 0 3 6 5 60 0 3 6 5 63 0 3 6 5 6 12 15 66 5 6 12 15 69 5 6 12 15 72 5 6 18 21 75 6 6 18 21 78 6 27 24 21 75 7 27 24 21 78 7 27 33 36 81 12 33 48 45 90 12 33 36 39 84 12 36 39 42 87 12 39 42 45 90 12 42 39 36 81 12 45 42 39 84 12 48 33 36 81 12 48 45 42 87 12 51 48 45 90 12 54 24 21 75 7 54 24 21 78 7 81 36 39 84 12 84 39 42 87 12 87 42 45 90 12 33 39 -36 -81 13 36 42 -39 -84 13 39 45 -42 -87 13 42 48 -45 -90 13 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 6 12 2 0 3 -6 12 3 0 3 6 18 1 3 6 12 15 2 3 6 -12 15 3 3 6 18 21 4 6 18 21 24 6 9 6 12 15 1 9 6 18 21 4 12 6 18 21 4 15 12 6 18 1 18 21 24 54 7 18 21 24 27 7 21 24 54 51 8 21 24 27 30 9 21 24 27 33 9 24 54 51 48 10 24 27 -33 48 11 24 27 33 36 11 27 24 54 51 8 27 33 48 45 12 27 33 -48 51 12 27 33 36 39 12 30 27 24 54 9 30 27 33 48 11 30 27 33 36 11 33 27 24 54 9 33 48 45 42 12 33 48 -51 54 8 33 36 -39 42 12 36 33 48 45 12 36 33 48 51 12 36 39 -42 45 12 39 36 33 48 12 39 42 -45 48 12 42 45 48 51 12 45 48 51 54 8 27 21 -24 -54 13 33 24 -27 -30 14 27 36 -33 -48 13 33 45 -48 -51 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 20 21 22 3 4 5 6 7 8 20 21 22 4 5 6 7 8 9 20 21 22 23 24 25 26 27 5 6 7 8 6 7 8 23 24 25 7 23 24 25 8 9 10 19 26 27 9 10 11 12 18 19 26 27 10 11 12 13 17 18 19 26 27 11 12 13 14 16 17 18 19 26 27 28 12 13 17 19 13 14 15 16 17 18 19 28 29 31 14 15 16 17 18 28 29 30 15 16 17 28 29 30 31 16 17 18 28 29 30 31 17 18 19 29 30 31 18 19 28 30 31 19 31 26 27 21 22 22 0 24 25 25 0 27 0 29 30 31 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 os p5 s os c3 ss c3 n c o ca ca ca ca ca ca nc nd h1 h1 h1 h1 h1 h1 h2 h2 ha ha ha 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 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 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 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.85000000E+00 1.80000000E+00 1.50000000E+00 1.70000000E+00 1.80000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.55000000E+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 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.60000000E-01 9.60000000E-01 8.50000000E-01 7.20000000E-01 9.60000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.90000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0