%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:34 %FLAG TITLE %FORMAT(20a4) 3-(5,6-dihydrodibenzo[1,2-d:2', %FLAG POINTERS %FORMAT(10I8) 44 6 23 23 50 31 82 48 0 0 241 1 23 31 48 11 20 9 8 0 0 0 0 0 0 0 0 0 44 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 %FLAG CHARGE %FORMAT(5E16.8) 2.59485552E+00 -1.29305441E+01 2.59485552E+00 2.90645685E+00 -1.06782678E+00 -2.67321141E+00 -2.89734570E-01 -7.28892000E-01 -2.15387586E+00 -2.45636604E+00 -2.28872088E+00 -2.43996597E+00 -1.07329347E+00 -5.84935830E-01 -5.84935830E-01 -1.07329347E+00 -7.28892000E-01 -2.15387586E+00 -2.45636604E+00 -2.28872088E+00 -2.43996597E+00 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.90402520E-01 5.90402520E-01 1.15164936E+00 1.15164936E+00 2.33792109E+00 2.41992144E+00 2.39441022E+00 2.37983238E+00 2.37072123E+00 9.60315210E-01 9.60315210E-01 9.60315210E-01 9.60315210E-01 2.41992144E+00 2.39441022E+00 2.37983238E+00 2.37072123E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 6 6 6 6 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 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+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 1.20100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 1 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 5 5 5 5 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 14 10 14 9 12 17 16 9 7 7 8 11 9 10 12 10 6 6 5 5 2 1 1 2 1 1 3 2 2 1 1 1 1 1 1 3 2 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 3.28300000E+02 3.37300000E+02 5.60500000E+02 3.44300000E+02 3.66000000E+02 4.78400000E+02 3.44300000E+02 3.23500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.09300000E+00 1.53500000E+00 1.50800000E+00 1.09200000E+00 1.33900000E+00 1.08700000E+00 1.47200000E+00 1.38700000E+00 1.08700000E+00 1.51300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.40100000E+01 4.93900000E+01 6.61800000E+01 6.35300000E+01 4.63700000E+01 4.63600000E+01 6.41700000E+01 4.56600000E+01 4.70300000E+01 6.51600000E+01 4.95700000E+01 6.48800000E+01 6.39400000E+01 6.71800000E+01 6.38400000E+01 4.84600000E+01 6.32500000E+01 4.69600000E+01 3.91800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93557097E+00 1.91846674E+00 1.92649525E+00 1.94499575E+00 1.92073567E+00 1.92108473E+00 2.14815216E+00 2.04727209E+00 1.92841512E+00 2.14815216E+00 2.11516543E+00 2.10591518E+00 2.05215901E+00 2.09387240E+00 2.10539158E+00 2.09457053E+00 1.95634040E+00 1.92248100E+00 1.91200902E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.00000000E-01 4.80000000E-01 1.55555556E-01 0.00000000E+00 6.65000000E+00 7.00000000E-01 3.62500000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 3.14159400E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.24822270E+05 8.82619071E+05 8.19971662E+05 6.78771368E+04 6.20665997E+04 6.01816484E+04 3.25969625E+03 9.71708117E+04 8.96776989E+04 8.61541883E+04 4.98586848E+03 7.51607703E+03 8.59947003E+04 7.91627154E+04 7.62451550E+04 4.33325458E+03 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.99015525E+02 6.53361429E+02 5.31102864E+02 1.06076943E+02 1.13252061E+02 9.40505980E+01 1.43076527E+01 1.26919150E+02 1.36131731E+02 1.12529845E+02 1.76949863E+01 2.17257828E+01 1.18043746E+02 1.26451907E+02 1.04660679E+02 1.63092814E+01 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 63 2 0 66 2 0 69 2 6 72 2 6 75 2 6 78 2 9 81 2 9 84 2 12 87 5 12 90 5 15 93 7 24 96 10 27 99 10 30 102 10 33 105 10 39 108 5 39 111 5 42 114 5 42 117 5 51 120 10 54 123 10 57 126 10 60 129 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 1 9 12 3 12 15 4 15 18 6 18 48 8 18 21 8 21 36 9 21 24 9 24 27 9 27 30 9 30 33 9 33 36 9 36 39 11 39 42 3 42 45 11 45 60 9 45 48 9 48 51 9 51 54 9 54 57 9 57 60 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 63 2 3 0 66 2 3 0 69 2 3 6 72 2 3 6 75 2 3 6 78 2 3 9 81 2 3 9 84 2 9 12 87 5 9 12 90 5 12 9 81 6 12 9 84 6 12 15 93 8 15 12 87 9 15 12 90 9 18 15 93 11 21 24 96 16 24 27 99 16 27 24 96 16 27 30 102 16 30 27 99 16 30 33 105 16 33 30 102 16 36 33 105 16 36 39 108 18 36 39 111 18 39 42 114 5 39 42 117 5 42 39 108 5 42 39 111 5 45 42 114 18 45 42 117 18 45 60 129 16 48 51 120 16 51 54 123 16 54 51 120 16 54 57 126 16 57 54 123 16 57 60 129 16 60 57 126 16 63 0 66 19 63 0 69 19 66 0 69 19 72 6 75 19 72 6 78 19 75 6 78 19 81 9 84 19 87 12 90 20 108 39 111 20 114 42 117 20 %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 7 15 18 48 10 15 18 21 10 18 48 45 12 18 48 51 12 18 21 36 12 18 21 24 12 21 18 48 13 21 36 33 14 21 36 39 15 21 24 27 14 24 21 36 14 24 27 30 14 27 30 33 14 30 33 36 14 33 36 39 15 36 39 42 17 39 42 45 17 42 45 60 15 42 45 48 15 45 60 57 14 45 48 51 14 48 45 60 14 48 51 54 14 51 54 57 14 54 57 60 14 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 72 1 0 3 6 75 1 0 3 6 78 1 0 3 9 81 1 0 3 9 84 1 3 9 12 87 3 3 9 12 90 3 63 0 3 6 1 66 0 3 6 1 69 0 3 6 1 6 3 9 81 1 6 3 9 84 1 63 0 3 9 1 66 0 3 9 1 69 0 3 9 1 9 3 6 72 1 9 3 6 75 1 9 3 6 78 1 9 12 15 93 4 15 12 9 81 3 15 12 9 84 3 18 15 12 87 4 18 15 12 90 4 18 48 51 120 7 18 21 24 96 7 21 18 15 93 5 21 36 33 105 7 21 36 39 108 4 21 36 39 111 4 21 24 27 99 7 24 27 30 102 7 27 30 33 105 7 30 27 24 96 7 33 30 27 99 7 33 36 39 108 4 33 36 39 111 4 36 21 24 96 7 36 33 30 102 7 36 39 42 114 3 36 39 42 117 3 39 36 33 105 7 42 45 60 129 7 45 42 39 108 3 45 42 39 111 3 45 60 57 126 7 45 48 51 120 7 48 18 15 93 5 48 45 42 114 4 48 45 42 117 4 48 45 60 129 7 48 51 54 123 7 51 54 57 126 7 54 57 60 129 7 57 54 51 120 7 60 45 42 114 4 60 45 42 117 4 60 57 54 123 7 81 9 12 87 3 81 9 12 90 3 84 9 12 87 3 84 9 12 90 3 87 12 15 93 4 90 12 15 93 4 96 24 27 99 7 99 27 30 102 7 102 30 33 105 7 108 39 42 114 8 108 39 42 117 8 111 39 42 114 8 111 39 42 117 8 120 51 54 123 7 123 54 57 126 7 126 57 60 129 7 12 18 -15 -93 9 21 27 -24 -96 9 24 30 -27 -99 9 27 33 -30 -102 9 30 36 -33 -105 9 48 54 -51 -120 9 51 57 -54 -123 9 54 60 -57 -126 9 45 57 -60 -129 9 %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 12 15 18 48 5 12 15 18 21 5 15 18 48 45 6 15 18 48 51 6 15 18 21 36 6 15 18 21 24 6 18 48 45 42 7 18 48 45 60 7 18 48 51 54 7 18 21 36 33 7 18 21 36 39 7 18 21 24 27 7 21 18 48 45 6 21 18 48 51 6 21 36 33 30 7 21 36 39 42 4 21 24 -27 30 7 24 21 18 48 6 24 21 36 33 7 24 21 36 39 7 24 27 -30 33 7 27 24 21 36 7 27 30 -33 36 7 30 33 36 39 7 33 36 39 42 4 36 21 18 48 6 36 39 42 45 3 39 42 45 60 4 39 42 45 48 4 42 45 60 57 7 42 45 48 51 7 45 60 57 54 7 45 48 -51 54 7 48 45 60 57 7 48 51 -54 57 7 51 48 45 60 7 51 54 -57 60 7 15 21 -18 -48 9 24 36 -21 -18 9 21 33 -36 -39 9 42 48 -45 -60 9 45 51 -48 -18 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 22 23 24 25 26 27 28 29 3 4 5 6 22 23 24 25 26 27 28 29 30 31 4 5 22 23 24 25 26 27 28 29 5 6 7 22 23 24 25 26 27 28 29 30 31 32 6 7 8 17 28 29 30 31 32 7 8 9 13 16 17 18 28 29 30 31 32 8 9 10 12 13 14 15 16 17 18 19 21 30 31 32 33 41 9 10 11 12 13 14 15 16 17 18 32 33 34 36 37 38 10 11 12 13 14 17 33 34 35 11 12 13 33 34 35 36 12 13 14 33 34 35 36 13 14 15 34 35 36 37 38 14 15 16 17 33 35 36 37 38 39 40 15 16 17 21 36 37 38 39 40 16 17 18 20 21 37 38 39 40 44 17 18 19 20 21 37 38 39 40 41 43 44 18 19 20 21 32 39 40 41 42 44 19 20 21 41 42 43 20 21 41 42 43 44 21 41 42 43 44 39 40 42 43 44 23 24 24 0 26 27 27 0 29 30 31 30 31 31 32 32 0 34 35 36 0 38 39 40 39 40 40 0 42 43 44 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 c2 ce ca ca ca ca ca ca c3 c3 ca ca ca ca ca ca h1 h1 h1 h1 h1 h1 h1 h1 hc hc ha ha ha ha ha hc hc hc hc 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 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 %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 %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 1.70000000E+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 1.70000000E+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 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 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 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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0