%VERSION VERSION_STAMP = V0001.000 DATE = 11/13/14 17:22:27 %FLAG TITLE %FORMAT(20a4) LIG %FLAG POINTERS %FORMAT(10I8) 46 11 22 27 49 39 106 61 0 0 274 1 27 39 61 18 30 15 14 0 0 0 0 0 0 0 0 0 46 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H C C1 C2 C3 C4 C5 C6 C7 C8 Br C9 C10 O H1 C11 C12 C13 C14 C15 C16 C17 C18 N1 H2 C19 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 %FLAG CHARGE %FORMAT(5E16.8) 6.68045918E+01 -2.41856570E+01 -9.30784151E+00 2.60876642E+01 6.47774338E+01 2.60876642E+01 -9.30784151E+00 -2.08084817E+01 9.57764088E-01 -2.33227218E+00 2.03205978E+01 -2.59224791E+01 -2.33227218E+00 9.57764088E-01 -2.83370067E+01 8.94842486E-01 5.77495483E+01 6.55295775E+00 1.14055198E+00 4.44420030E+00 3.33012533E-01 -1.14113509E+01 -8.05165081E+00 -2.67918832E+00 8.71158963E+00 -3.36786371E+00 2.11433347E-01 -3.80877048E+00 -3.80877048E+00 -1.49462038E+01 -1.49462038E+01 -1.49462038E+01 -1.49462038E+01 -3.80877048E+00 -3.80877048E+00 -1.07085168E+00 2.62993345E+00 2.62993345E+00 -1.07085168E+00 -2.47492363E+01 -2.47492363E+01 -6.57644629E+00 -5.42937073E+00 -3.56165787E+00 -2.66887450E+00 1.64884482E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 7 1 6 6 6 6 6 6 6 6 6 5 6 6 8 1 6 6 6 6 6 6 6 6 7 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 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 7.99000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 3 3 3 4 4 4 4 5 4 4 6 7 3 4 4 4 4 4 4 4 1 2 4 8 8 9 9 9 9 8 8 10 10 10 10 8 8 10 10 10 11 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 20 12 16 15 19 13 12 15 9 7 7 4 4 4 5 1 13 10 9 10 10 11 8 6 4 1 3 3 2 1 1 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 2 3 5 8 12 17 23 30 38 47 57 4 5 6 9 13 18 24 31 39 48 58 7 8 9 10 14 19 25 32 40 49 59 11 12 13 14 15 20 26 33 41 50 60 16 17 18 19 20 21 27 34 42 51 61 22 23 24 25 26 27 28 35 43 52 62 29 30 31 32 33 34 35 36 44 53 63 37 38 39 40 41 42 43 44 45 54 64 46 47 48 49 50 51 52 53 54 55 65 56 57 58 59 60 61 62 63 64 65 66 %FLAG RESIDUE_LABEL %FORMAT(20a4) LIG %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.69000000E+02 2.93600000E+02 3.03100000E+02 3.38700000E+02 3.37300000E+02 3.23500000E+02 3.14100000E+02 4.78400000E+02 3.44300000E+02 2.69600000E+02 3.69600000E+02 3.37300000E+02 4.70300000E+02 4.11700000E+02 5.04000000E+02 4.38800000E+02 3.50100000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.03300000E+00 1.49900000E+00 1.53500000E+00 1.09100000E+00 1.09200000E+00 1.51300000E+00 1.42600000E+00 1.38700000E+00 1.08700000E+00 1.89700000E+00 9.74000000E-01 1.49900000E+00 1.35000000E+00 1.43400000E+00 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.44500000E+01 4.90200000E+01 6.48800000E+01 4.61900000E+01 6.28400000E+01 6.32100000E+01 4.63700000E+01 4.60200000E+01 6.32500000E+01 6.77200000E+01 6.38400000E+01 4.70900000E+01 6.79400000E+01 6.71800000E+01 4.84600000E+01 6.34800000E+01 6.18300000E+01 6.48100000E+01 7.02100000E+01 6.59900000E+01 6.84600000E+01 4.76300000E+01 6.82300000E+01 4.71700000E+01 7.29100000E+01 4.71900000E+01 4.70700000E+01 5.02200000E+01 3.90400000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99526126E+00 1.88338560E+00 2.01725241E+00 1.92178286E+00 1.93103311E+00 1.93085858E+00 1.92073567E+00 1.95023174E+00 1.95634040E+00 1.90991462E+00 2.10539158E+00 1.88774893E+00 1.92946232E+00 2.09387240E+00 2.09457053E+00 2.06175833E+00 2.20662072E+00 2.08479669E+00 2.06542352E+00 2.09614133E+00 1.97484090E+00 2.19195995E+00 1.98112408E+00 1.93766537E+00 1.90974009E+00 2.25339556E+00 2.18550223E+00 2.08846188E+00 1.93277844E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.56000000E-01 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 0.00000000E+00 2.50000000E-01 3.62500000E+00 1.67000000E-01 2.55000000E+00 4.00000000E+00 3.00000000E-01 1.70000000E+00 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 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 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) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 8.82619071E+05 2.27577561E+03 9.24822270E+05 8.19971662E+05 2.78131164E+06 8.49552001E+03 2.89195183E+06 2.56408029E+06 7.94009451E+06 7.44975864E+05 1.40467023E+03 7.91544157E+05 7.01803794E+05 2.23357228E+06 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01619733E+04 6.90922920E+04 1.45985502E+04 0.00000000E+00 2.01823541E+02 8.96776989E+04 1.07193646E+02 9.71708117E+04 8.61541883E+04 2.81062990E+05 6.82786631E+04 0.00000000E+00 1.41077189E+03 7.51607703E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 7.62451550E+04 2.49530375E+05 6.00750218E+04 0.00000000E+00 1.21014911E+03 6.55825601E+03 5.71629601E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 6.37148278E+04 2.09739436E+05 4.96707306E+04 0.00000000E+00 9.55000044E+02 5.34045360E+03 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.31102864E+02 1.72416719E+03 5.25305823E+01 1.57467951E+03 1.39615212E+03 3.65230869E+03 7.50714425E+02 1.79702257E+01 6.93079947E+02 6.14502845E+02 1.62968534E+03 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.45756063E+01 7.57919667E-01 6.13981767E+01 5.44372326E+01 1.49806974E+02 5.79323581E+01 0.00000000E+00 3.56012899E+00 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.12529845E+02 3.02147540E+02 1.25287818E+02 0.00000000E+00 9.41257003E+00 2.17257828E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 1.04660679E+02 2.81466584E+02 1.16187983E+02 0.00000000E+00 8.61880722E+00 2.00642027E+01 1.85196588E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 9.56748258E+01 2.58050783E+02 1.05648788E+02 0.00000000E+00 7.65648470E+00 1.81057616E+01 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 6 81 4 6 84 4 9 87 5 9 90 5 15 93 5 15 96 5 18 99 4 18 102 4 24 105 9 27 108 9 36 111 9 39 114 9 42 45 11 48 117 4 48 120 4 51 123 9 54 126 9 57 129 9 69 132 17 72 75 18 78 135 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 2 0 18 2 0 48 2 6 9 3 9 12 3 12 15 3 12 21 6 12 42 7 15 18 3 21 24 8 21 39 8 24 27 8 27 30 8 30 33 10 30 36 8 36 39 8 48 66 12 51 54 8 51 78 8 54 57 8 57 60 8 60 63 8 60 72 13 63 66 14 63 78 8 66 69 15 69 72 16 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 81 2 0 6 84 2 0 18 99 2 0 18 102 2 0 48 117 2 0 48 120 2 3 0 6 4 3 0 18 4 3 0 48 4 6 9 87 7 6 9 90 7 9 6 81 8 9 6 84 8 12 9 87 7 12 9 90 7 12 15 93 7 12 15 96 7 12 42 45 12 15 18 99 8 15 18 102 8 18 15 93 7 18 15 96 7 21 24 105 15 21 39 114 15 24 27 108 15 27 24 105 15 30 27 108 15 30 36 111 15 36 39 114 15 39 36 111 15 51 54 126 15 51 78 135 15 54 51 123 15 54 57 129 15 57 54 126 15 60 57 129 15 60 72 75 22 63 78 135 15 66 48 117 24 66 48 120 24 66 69 132 26 69 72 75 27 72 69 132 28 78 51 123 15 81 6 84 29 87 9 90 30 93 15 96 30 99 18 102 29 117 48 120 29 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 0 18 15 1 0 48 66 3 6 0 18 5 6 0 48 5 6 9 12 6 9 12 15 6 9 12 21 9 9 12 42 10 12 15 18 6 12 21 24 11 12 21 39 11 15 12 21 9 15 12 42 10 18 0 48 5 21 12 42 13 21 24 27 14 21 39 36 14 24 21 39 14 24 27 30 14 27 30 33 16 27 30 36 14 30 36 39 14 33 30 36 16 48 66 63 17 48 66 69 18 51 54 57 14 51 78 63 14 54 51 78 14 54 57 60 14 57 60 63 14 57 60 72 19 60 63 66 20 60 63 78 14 60 72 69 21 63 60 72 19 63 66 69 23 66 63 78 20 66 69 72 25 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 9 87 1 0 6 9 90 1 0 18 15 93 1 0 18 15 96 1 3 0 6 9 1 3 0 6 81 1 3 0 6 84 1 3 0 18 15 1 3 0 18 99 1 3 0 18 102 1 3 0 48 66 1 3 0 48 117 1 3 0 48 120 1 6 0 18 99 1 6 0 18 102 1 6 0 48 117 1 6 0 48 120 1 9 12 15 93 6 9 12 15 96 6 9 12 42 45 8 9 12 -42 45 6 12 9 6 81 1 12 9 6 84 1 12 15 18 99 1 12 15 18 102 1 12 21 24 105 9 12 21 39 114 9 15 12 9 87 6 15 12 9 90 6 15 12 42 45 8 15 12 -42 45 6 18 0 6 81 1 18 0 6 84 1 18 0 48 117 1 18 0 48 120 1 21 12 9 87 1 21 12 9 90 1 21 12 15 93 1 21 12 15 96 1 21 12 42 45 10 21 24 27 108 9 21 39 36 111 9 24 21 39 114 9 27 30 36 111 9 30 27 24 105 9 30 36 39 114 9 33 30 27 108 9 33 30 36 111 9 36 30 27 108 9 39 21 24 105 9 42 12 9 87 8 42 12 -9 87 2 42 12 9 90 8 42 12 -9 90 2 42 12 15 93 8 42 12 -15 93 2 42 12 15 96 8 42 12 -15 96 2 48 0 6 81 1 48 0 6 84 1 48 0 18 99 1 48 0 18 102 1 48 66 69 132 12 51 54 57 129 9 54 51 78 135 9 57 54 51 123 9 57 60 72 75 13 60 57 54 126 9 60 63 78 135 9 60 72 69 132 14 63 60 57 129 9 63 60 72 75 13 63 66 48 117 2 63 66 48 120 2 63 66 69 132 12 63 78 51 123 9 66 63 78 135 9 66 69 72 75 14 69 66 48 117 2 69 66 48 120 2 72 60 57 129 9 75 72 69 132 14 78 51 54 126 9 81 6 9 87 1 81 6 9 90 1 84 6 9 87 1 84 6 9 90 1 93 15 18 99 1 93 15 18 102 1 96 15 18 99 1 96 15 18 102 1 105 24 27 108 9 111 36 39 114 9 123 51 54 126 9 123 51 78 135 9 126 54 57 129 9 21 27 -24 -105 15 24 30 -27 -108 15 30 39 -36 -111 15 21 36 -39 -114 15 54 78 -51 -123 15 51 57 -54 -126 15 54 60 -57 -129 15 66 132 -69 -72 15 60 69 -72 -75 15 51 63 -78 -135 15 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 12 1 0 18 -15 12 1 0 48 66 63 2 0 48 66 69 2 6 0 18 15 1 6 0 48 66 1 6 9 -12 15 3 6 9 -12 15 4 6 9 -12 15 5 6 9 12 21 1 6 9 12 42 1 18 0 6 9 1 48 0 6 9 1 9 12 -15 18 3 9 12 -15 18 4 9 12 -15 18 5 9 12 21 24 7 9 12 21 39 7 12 21 24 27 9 12 21 39 36 9 15 12 21 24 7 15 12 21 39 7 48 0 18 15 1 18 0 48 66 1 18 15 12 21 1 18 15 12 42 1 21 24 27 30 9 21 39 -36 30 9 24 21 12 42 7 24 21 39 36 9 24 27 30 33 9 24 27 -30 36 9 27 24 21 39 9 27 30 -36 39 9 33 30 36 39 9 39 21 12 42 7 48 66 63 60 11 48 66 63 78 11 48 66 69 72 12 51 54 57 60 9 51 78 -63 60 9 51 78 63 66 9 54 51 78 63 9 54 57 -60 63 9 54 57 60 72 9 57 54 51 78 9 57 60 63 66 9 57 60 -63 78 9 57 60 72 69 13 60 63 -66 69 11 60 72 -69 66 14 63 60 -72 69 13 63 66 -69 72 12 66 63 -60 72 9 69 66 63 78 11 72 60 63 78 9 12 24 -21 -39 15 33 27 -30 -36 15 57 63 -60 -72 15 60 78 -63 -66 15 48 63 -66 -69 15 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 17 22 23 24 28 29 30 31 32 33 34 35 40 41 3 4 6 7 17 23 28 29 34 35 40 41 4 5 6 7 8 15 17 23 28 29 30 31 34 35 40 41 5 6 7 8 9 14 15 16 17 28 29 30 31 32 33 6 7 8 9 10 13 14 15 16 28 29 30 31 32 33 34 35 36 39 7 8 9 14 15 16 17 30 31 32 33 34 35 8 15 17 23 28 29 32 33 34 35 40 41 9 10 11 13 14 15 16 30 31 32 33 36 37 38 39 10 11 12 13 14 15 36 37 39 11 12 13 14 36 37 38 12 13 14 36 37 38 39 13 14 37 38 14 37 38 39 15 36 38 39 16 30 31 32 33 0 21 22 23 24 25 27 28 29 34 35 40 41 45 19 20 21 22 23 27 42 43 44 46 20 21 22 25 27 42 43 44 46 21 22 23 24 25 26 27 42 43 44 22 23 24 25 26 27 43 44 45 46 23 24 25 26 27 40 41 42 44 45 46 24 25 26 27 40 41 45 46 25 26 27 40 41 45 26 27 44 45 45 42 43 46 29 30 31 30 31 31 0 33 34 35 34 35 35 0 37 0 39 0 41 0 43 46 44 0 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) n4 hn c3 c3 c3 c3 c3 ca ca ca ca br ca ca oh ho c3 ca ca ca ca ca cc cd na hn ca hx hx hc hc hc hc hx hx ha ha ha ha hx hx ha ha ha h4 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 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 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 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+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 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-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 8.00000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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 7.90000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0