%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:13 %FLAG TITLE %FORMAT(20a4) 2-benzhydryloxy-N,N-dimethyl-et %FLAG POINTERS %FORMAT(10I8) 40 6 21 20 45 25 75 35 0 0 204 1 20 25 35 7 14 11 6 0 0 0 0 0 0 0 0 0 40 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 C4 O1 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 %FLAG CHARGE %FORMAT(5E16.8) 2.51649963E+00 -1.28357881E+01 2.51649963E+00 2.68596702E+00 2.25956520E+00 -7.62603255E+00 4.27312935E+00 -1.72747404E+00 -2.04271983E+00 -2.41809921E+00 -2.29783203E+00 -2.41809921E+00 -2.04271983E+00 -1.72747404E+00 -2.04271983E+00 -2.41809921E+00 -2.29783203E+00 -2.41809921E+00 -2.04271983E+00 6.26847120E-01 6.26847120E-01 6.26847120E-01 6.26847120E-01 6.26847120E-01 6.26847120E-01 8.43692490E-01 8.43692490E-01 7.27069770E-01 7.27069770E-01 9.18403920E-01 2.49098841E+00 2.38894353E+00 2.38529907E+00 2.38894353E+00 2.49098841E+00 2.49098841E+00 2.38894353E+00 2.38529907E+00 2.38894353E+00 2.49098841E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.20100000E+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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 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 1 1 1 3 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 14 10 13 9 12 17 13 10 7 7 5 6 10 9 7 7 5 5 2 1 1 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.20600000E+02 3.35900000E+02 3.03100000E+02 3.01500000E+02 3.23500000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.09300000E+00 1.53500000E+00 1.43900000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.40100000E+01 4.93900000E+01 6.61800000E+01 6.77800000E+01 4.63600000E+01 6.23900000E+01 5.08400000E+01 6.81900000E+01 6.38400000E+01 6.36600000E+01 4.67800000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93557097E+00 1.91846674E+00 1.92649525E+00 1.89228679E+00 1.92108473E+00 1.96262359E+00 1.89926811E+00 1.90048984E+00 2.10539158E+00 1.95930746E+00 1.93644364E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.00000000E-01 4.80000000E-01 1.55555556E-01 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 6.28541240E+05 5.89818288E+05 3.61397723E+05 9.24822270E+05 8.82619071E+05 5.57281136E+05 8.19971662E+05 6.78771368E+04 6.20665997E+04 3.63097246E+04 6.01816484E+04 3.25969625E+03 8.59947003E+04 7.91627154E+04 4.68711055E+04 7.62451550E+04 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.85549272E+02 6.33305958E+02 4.95732238E+02 5.99015525E+02 6.53361429E+02 5.19163331E+02 5.31102864E+02 1.06076943E+02 1.13252061E+02 8.66220817E+01 9.40505980E+01 1.43076527E+01 1.18043746E+02 1.26451907E+02 9.73010751E+01 1.04660679E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 57 2 0 60 2 0 63 2 6 66 2 6 69 2 6 72 2 9 75 2 9 78 2 12 81 2 12 84 2 18 87 2 24 90 7 27 93 7 30 96 7 33 99 7 36 102 7 42 105 7 45 108 7 48 111 7 51 114 7 54 117 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 9 12 3 12 15 4 15 18 4 18 21 5 18 39 5 21 36 6 21 24 6 24 27 6 27 30 6 30 33 6 33 36 6 39 54 6 39 42 6 42 45 6 45 48 6 48 51 6 51 54 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 57 2 3 0 60 2 3 0 63 2 3 6 66 2 3 6 69 2 3 6 72 2 3 9 75 2 3 9 78 2 9 12 81 5 9 12 84 5 12 9 75 5 12 9 78 5 15 12 81 7 15 12 84 7 15 18 87 7 21 18 87 11 21 36 102 13 21 24 90 13 24 27 93 13 27 24 90 13 27 30 96 13 30 27 93 13 30 33 99 13 33 30 96 13 33 36 102 13 36 33 99 13 39 18 87 11 39 54 117 13 39 42 105 13 42 45 108 13 45 42 105 13 45 48 111 13 48 45 108 13 48 51 114 13 51 48 111 13 51 54 117 13 54 51 114 13 57 0 60 14 57 0 63 14 60 0 63 14 66 6 69 14 66 6 72 14 69 6 72 14 75 9 78 14 81 12 84 14 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 1 3 9 12 3 6 3 9 1 9 12 15 4 12 15 18 6 15 18 21 8 15 18 39 8 18 21 36 9 18 21 24 9 18 39 54 9 18 39 42 9 21 18 39 10 21 36 33 12 21 24 27 12 24 21 36 12 24 27 30 12 27 30 33 12 30 33 36 12 39 54 51 12 39 42 45 12 42 39 54 12 42 45 48 12 45 48 51 12 48 51 54 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 66 1 0 3 6 69 1 0 3 6 72 1 0 3 9 75 1 0 3 9 78 1 3 9 12 81 3 3 9 12 84 3 57 0 3 6 1 60 0 3 6 1 63 0 3 6 1 6 3 9 75 1 6 3 9 78 1 57 0 3 9 1 60 0 3 9 1 63 0 3 9 1 9 3 6 66 1 9 3 6 69 1 9 3 6 72 1 12 15 18 87 6 15 12 9 75 7 15 12 -9 75 8 15 12 9 78 7 15 12 -9 78 8 18 15 12 81 6 18 15 12 84 6 18 21 36 102 10 18 21 24 90 10 18 39 54 117 10 18 39 42 105 10 21 36 33 99 10 21 24 27 93 10 24 21 18 87 9 24 21 36 102 10 24 27 30 96 10 27 30 33 99 10 30 27 24 90 10 30 33 36 102 10 33 30 27 93 10 36 21 18 87 9 36 21 24 90 10 36 33 30 96 10 39 54 51 114 10 39 42 45 108 10 42 39 18 87 9 42 39 54 117 10 42 45 48 111 10 45 48 51 114 10 48 45 42 105 10 48 51 54 117 10 51 48 45 108 10 54 39 18 87 9 54 39 42 105 10 54 51 48 111 10 75 9 12 81 3 75 9 12 84 3 78 9 12 81 3 78 9 12 84 3 90 24 27 93 10 93 27 30 96 10 96 30 33 99 10 99 33 36 102 10 105 42 45 108 10 108 45 48 111 10 111 48 51 114 10 114 51 54 117 10 21 27 -24 -90 11 24 30 -27 -93 11 27 33 -30 -96 11 30 36 -33 -99 11 21 33 -36 -102 11 39 45 -42 -105 11 42 48 -45 -108 11 45 51 -48 -111 11 48 54 -51 -114 11 39 51 -54 -117 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 -9 12 1 3 9 12 15 3 6 3 9 12 2 6 3 -9 12 1 9 12 15 18 4 9 12 -15 18 5 12 15 18 21 6 12 15 18 39 6 15 18 21 36 9 15 18 21 24 9 15 18 39 54 9 15 18 39 42 9 18 21 36 33 10 18 21 24 27 10 18 39 54 51 10 18 39 42 45 10 21 18 39 54 9 21 18 39 42 9 21 36 33 30 10 21 24 -27 30 10 24 21 18 39 9 24 21 36 33 10 24 27 -30 33 10 27 24 21 36 10 27 30 -33 36 10 36 21 18 39 9 39 54 51 48 10 39 42 -45 48 10 42 39 54 51 10 42 45 -48 51 10 45 42 39 54 10 45 48 -51 54 10 24 36 -21 -18 11 18 42 -39 -54 11 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 20 21 22 23 24 25 26 27 3 4 5 6 20 21 22 23 24 25 26 27 28 29 4 5 20 21 22 23 24 25 26 27 5 6 7 20 21 22 23 24 25 26 27 28 29 6 7 8 14 26 27 28 29 30 7 8 9 13 14 15 19 26 27 28 29 30 8 9 10 12 13 14 15 16 18 19 28 29 30 31 35 36 40 9 10 11 12 13 14 15 19 30 31 32 34 35 10 11 12 13 14 30 31 32 33 35 11 12 13 31 32 33 34 12 13 31 32 33 34 35 13 32 33 34 35 14 30 31 33 34 35 15 16 17 18 19 30 36 37 39 40 16 17 18 19 30 36 37 38 40 17 18 19 36 37 38 39 18 19 36 37 38 39 40 19 37 38 39 40 30 36 38 39 40 21 22 22 0 24 25 25 0 27 28 29 28 29 29 0 0 32 33 34 35 0 37 38 39 40 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 n3 c3 c3 c3 os c3 ca ca ca ca ca ca ca ca ca ca ca ca h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 ha ha ha ha ha ha 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 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 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 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 1.55000000E+00 1.70000000E+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 1.70000000E+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 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 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 7.20000000E-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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-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 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