NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
635058 | 6ia0 | 34331 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: hTel_oxo10.prmtop %VERSION VERSION_STAMP = V0001.000 DATE = 06/22/18 15:16:25 %FLAG TITLE %FORMAT(20a4) DT5 %FLAG POINTERS %FORMAT(10I8) 780 14 274 569 650 882 1313 1602 0 0 4350 24 569 882 1602 41 87 48 25 0 0 0 0 0 0 0 0 0 34 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HO5'O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2'' O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5'' C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 O8 N7 H7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1H2'2O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2'' O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5'' C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2'' O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' HO3' %FLAG CHARGE %FORMAT(5E16.8) 8.05790106E+00 -1.15128491E+01 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 1.23911640E+00 3.28730292E+00 -4.35512970E-01 -4.02530607E+00 4.75055361E+00 4.55557500E-02 -4.13463987E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 9.46466262E+00 -1.01370655E+01 -7.90847820E+00 6.23202660E+00 1.03447997E+01 -1.07165346E+01 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 1.23911640E+00 3.28730292E+00 -4.35512970E-01 -4.02530607E+00 4.75055361E+00 4.55557500E-02 -4.13463987E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 9.46466262E+00 -1.01370655E+01 -7.90847820E+00 6.23202660E+00 1.03447997E+01 -1.07165346E+01 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 1.29924999E+00 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1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 1.23911640E+00 3.28730292E+00 -4.35512970E-01 -4.02530607E+00 4.75055361E+00 4.55557500E-02 -4.13463987E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 9.46466262E+00 -1.01370655E+01 -7.90847820E+00 6.23202660E+00 1.03447997E+01 -1.07165346E+01 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 7.85381130E-01 3.34925874E+00 -4.88357640E-01 2.92832361E+00 3.42032571E+00 -1.12522703E+01 1.32111675E+00 1.25679203E+01 -1.66242043E+01 7.59323241E+00 7.59323241E+00 -1.38926815E+01 1.04158667E+01 1.08969354E+00 -1.35154799E+01 6.92447400E+00 1.29924999E+00 1.79489655E+00 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1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 11 7 12 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 8 4 7 3 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 6 5 4 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) DT5 DT DG DG DG DT DT DA DG 8OG DG DT DT DA DG DG DG DT DT DA DG DG DG DA3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 31 63 96 129 162 194 226 258 291 325 358 390 422 454 487 520 553 585 617 649 682 715 748 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.70000000E+02 4.34000000E+02 4.18000000E+02 3.17000000E+02 4.10000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.40000000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.53000000E+02 3.20000000E+02 5.25000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.27000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 4.14000000E+02 5.70000000E+02 5.29000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.22900000E+00 1.01000000E+00 1.38800000E+00 1.51000000E+00 1.44400000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.09000000E+00 1.47500000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 9.60000000E-01 1.41000000E+00 1.48000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.38100000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 1.39100000E+00 1.22900000E+00 1.30400000E+00 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 5.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 1.40000000E+02 1.00000000E+02 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 3.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.03854544E+00 2.10486798E+00 2.20609712E+00 2.08916001E+00 1.91113635E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.10661331E+00 1.91113635E+00 2.07868803E+00 2.11533996E+00 2.01411082E+00 2.11010397E+00 1.91113635E+00 1.91113635E+00 2.11533996E+00 2.05250808E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.08043336E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.31081692E+00 2.09439600E+00 2.26892900E+00 1.94255229E+00 2.10486798E+00 2.09439600E+00 1.81165254E+00 2.11010397E+00 2.01411082E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.85181000E-01 1.25653100E+00 3.54858000E-01 2.50000000E-01 0.00000000E+00 3.83333333E-01 1.55555556E-01 2.50000000E-01 1.20000000E+00 0.00000000E+00 1.35000000E+00 2.17500000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 1.15000000E+00 3.80000000E-01 3.00000000E-01 1.00000000E-01 3.83000000E-01 1.17500000E+00 1.44000000E-01 2.50000000E+00 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.17804000E+00 9.21020000E-02 9.62830000E-01 1.66666667E-01 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 6.80000000E+00 3.50000000E+00 1.40000000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+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 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+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 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) 5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 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 3.14159400E+00 3.14159400E+00 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 0.00000000E+00 0.00000000E+00 3.33317067E+00 5.15976777E+00 6.07541257E+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 3.14159400E+00 3.14159400E+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 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 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 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+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 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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+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 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) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.76169105E+03 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 5.34045360E+03 7.51607703E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.93690817E+04 5.44261042E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 6.63368273E+01 1.07193646E+02 1.02595236E+03 1.39982777E-01 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.90880272E+05 2.54238516E+05 1.64263766E+06 8.41065839E+03 6.02589390E+06 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 3.03448006E+03 4.33325458E+03 3.23283631E+04 4.90239937E+01 1.60682053E+05 2.43828624E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02 6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01 0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01 9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02 6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02 5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02 5.31102864E+02 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.50233639E+01 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.81057616E+01 2.17257828E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 9.40124296E+01 1.11805549E+02 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 2.01792524E+00 2.59456373E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 2.04498832E+02 2.38716853E+02 1.16041466E+03 4.34187588E+01 2.19561270E+03 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.34932874E+01 1.63092814E+01 8.51921330E+01 1.73473071E+00 1.87626421E+02 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 78 81 2 78 84 2 72 75 3 60 63 7 42 45 2 42 48 2 42 51 2 33 36 11 24 27 15 15 18 3 6 9 17 6 12 17 0 3 20 174 177 2 174 180 2 168 171 3 156 159 7 138 141 2 138 144 2 138 147 2 129 132 11 120 123 15 111 114 3 102 105 17 102 108 17 273 276 2 273 279 2 267 270 3 252 255 24 252 258 24 243 246 7 225 228 31 216 219 15 207 210 3 198 201 17 198 204 17 372 375 2 372 378 2 366 369 3 351 354 24 351 357 24 342 345 7 324 327 31 315 318 15 306 309 3 297 300 17 297 303 17 471 474 2 471 477 2 465 468 3 450 453 24 450 456 24 441 444 7 423 426 31 414 417 15 405 408 3 396 399 17 396 402 17 567 570 2 567 573 2 561 564 3 549 552 7 531 534 2 531 537 2 531 540 2 522 525 11 513 516 15 504 507 3 495 498 17 495 501 17 663 666 2 663 669 2 657 660 3 645 648 7 627 630 2 627 633 2 627 636 2 618 621 11 609 612 15 600 603 3 591 594 17 591 597 17 759 762 2 759 765 2 753 756 3 741 744 35 729 732 24 729 735 24 714 717 31 705 708 15 696 699 3 687 690 17 687 693 17 858 861 2 858 864 2 852 855 3 837 840 24 837 843 24 828 831 7 810 813 31 801 804 15 792 795 3 783 786 17 783 789 17 960 963 2 960 966 2 954 957 3 939 942 24 939 945 24 930 933 7 915 918 7 900 903 15 891 894 3 882 885 3 882 888 3 1059 1062 2 1059 1065 2 1053 1056 3 1038 1041 24 1038 1044 24 1029 1032 7 1011 1014 31 1002 1005 15 993 996 3 984 987 17 984 990 17 1155 1158 2 1155 1161 2 1149 1152 3 1137 1140 7 1119 1122 2 1119 1125 2 1119 1128 2 1110 1113 11 1101 1104 15 1092 1095 3 1083 1086 17 1083 1089 17 1251 1254 2 1251 1257 2 1245 1248 3 1233 1236 7 1215 1218 2 1215 1221 2 1215 1224 2 1206 1209 11 1197 1200 15 1188 1191 3 1179 1182 17 1179 1185 17 1347 1350 2 1347 1353 2 1341 1344 3 1329 1332 35 1317 1320 24 1317 1323 24 1302 1305 31 1293 1296 15 1284 1287 3 1275 1278 17 1275 1281 17 1446 1449 2 1446 1452 2 1440 1443 3 1425 1428 24 1425 1431 24 1416 1419 7 1398 1401 31 1389 1392 15 1380 1383 3 1371 1374 17 1371 1377 17 1545 1548 2 1545 1551 2 1539 1542 3 1524 1527 24 1524 1530 24 1515 1518 7 1497 1500 31 1488 1491 15 1479 1482 3 1470 1473 17 1470 1476 17 1644 1647 2 1644 1650 2 1638 1641 3 1623 1626 24 1623 1629 24 1614 1617 7 1596 1599 31 1587 1590 15 1578 1581 3 1569 1572 17 1569 1575 17 1740 1743 2 1740 1746 2 1734 1737 3 1722 1725 7 1704 1707 2 1704 1710 2 1704 1713 2 1695 1698 11 1686 1689 15 1677 1680 3 1668 1671 17 1668 1674 17 1836 1839 2 1836 1842 2 1830 1833 3 1818 1821 7 1800 1803 2 1800 1806 2 1800 1809 2 1791 1794 11 1782 1785 15 1773 1776 3 1764 1767 17 1764 1770 17 1932 1935 2 1932 1938 2 1926 1929 3 1914 1917 35 1902 1905 24 1902 1908 24 1887 1890 31 1878 1881 15 1869 1872 3 1860 1863 17 1860 1866 17 2031 2034 2 2031 2037 2 2025 2028 3 2010 2013 24 2010 2016 24 2001 2004 7 1983 1986 31 1974 1977 15 1965 1968 3 1956 1959 17 1956 1962 17 2130 2133 2 2130 2136 2 2124 2127 3 2109 2112 24 2109 2115 24 2100 2103 7 2082 2085 31 2073 2076 15 2064 2067 3 2055 2058 17 2055 2061 17 2229 2232 2 2229 2235 2 2223 2226 3 2208 2211 24 2208 2214 24 2199 2202 7 2181 2184 31 2172 2175 15 2163 2166 3 2154 2157 17 2154 2160 17 2334 2337 20 2325 2328 2 2325 2331 2 2319 2322 3 2307 2310 35 2295 2298 24 2295 2301 24 2280 2283 31 2271 2274 15 2262 2265 3 2253 2256 17 2253 2259 17 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 87 90 1 72 78 4 72 87 5 66 69 6 60 66 8 54 57 6 54 60 8 39 42 9 39 54 10 33 39 12 30 33 13 30 66 14 24 30 16 24 78 4 21 24 5 15 21 5 15 72 4 6 15 18 3 6 19 183 186 1 168 174 4 168 183 5 162 165 6 156 162 8 150 153 6 150 156 8 135 138 9 135 150 10 129 135 12 126 129 13 126 162 14 120 126 16 120 174 4 117 120 5 111 117 5 111 168 4 102 111 18 99 102 21 90 93 22 90 96 22 90 99 1 282 285 1 267 273 4 267 282 5 261 264 23 249 252 25 249 261 26 243 249 27 237 240 6 237 243 8 234 237 28 234 264 29 231 234 30 225 231 32 222 225 33 222 264 34 216 222 16 216 273 4 213 216 5 207 213 5 207 267 4 198 207 18 195 198 21 186 189 22 186 192 22 186 195 1 381 384 1 366 372 4 366 381 5 360 363 23 348 351 25 348 360 26 342 348 27 336 339 6 336 342 8 333 336 28 333 363 29 330 333 30 324 330 32 321 324 33 321 363 34 315 321 16 315 372 4 312 315 5 306 312 5 306 366 4 297 306 18 294 297 21 285 288 22 285 291 22 285 294 1 480 483 1 465 471 4 465 480 5 459 462 23 447 450 25 447 459 26 441 447 27 435 438 6 435 441 8 432 435 28 432 462 29 429 432 30 423 429 32 420 423 33 420 462 34 414 420 16 414 471 4 411 414 5 405 411 5 405 465 4 396 405 18 393 396 21 384 387 22 384 390 22 384 393 1 576 579 1 561 567 4 561 576 5 555 558 6 549 555 8 543 546 6 543 549 8 528 531 9 528 543 10 522 528 12 519 522 13 519 555 14 513 519 16 513 567 4 510 513 5 504 510 5 504 561 4 495 504 18 492 495 21 483 486 22 483 489 22 483 492 1 672 675 1 657 663 4 657 672 5 651 654 6 645 651 8 639 642 6 639 645 8 624 627 9 624 639 10 618 624 12 615 618 13 615 651 14 609 615 16 609 663 4 606 609 5 600 606 5 600 657 4 591 600 18 588 591 21 579 582 22 579 585 22 579 588 1 768 771 1 753 759 4 753 768 5 747 750 23 741 747 36 738 741 36 726 729 25 726 738 26 723 726 37 723 750 29 720 723 30 714 720 32 711 714 33 711 750 34 705 711 16 705 759 4 702 705 5 696 702 5 696 753 4 687 696 18 684 687 21 675 678 22 675 681 22 675 684 1 867 870 1 852 858 4 852 867 5 846 849 23 834 837 25 834 846 26 828 834 27 822 825 6 822 828 8 819 822 28 819 849 29 816 819 30 810 816 32 807 810 33 807 849 34 801 807 16 801 858 4 798 801 5 792 798 5 792 852 4 783 792 18 780 783 21 771 774 22 771 777 22 771 780 1 969 972 1 954 960 4 954 969 5 948 951 23 936 939 25 936 948 26 930 936 27 924 927 6 924 930 8 921 924 28 921 951 29 915 921 38 909 912 39 909 915 40 906 909 33 906 951 34 900 906 16 900 960 4 897 900 5 891 897 5 891 954 4 882 891 4 879 882 5 870 873 22 870 876 22 870 879 1 1068 1071 1 1053 1059 4 1053 1068 5 1047 1050 23 1035 1038 25 1035 1047 26 1029 1035 27 1023 1026 6 1023 1029 8 1020 1023 28 1020 1050 29 1017 1020 30 1011 1017 32 1008 1011 33 1008 1050 34 1002 1008 16 1002 1059 4 999 1002 5 993 999 5 993 1053 4 984 993 18 981 984 21 972 975 22 972 978 22 972 981 1 1164 1167 1 1149 1155 4 1149 1164 5 1143 1146 6 1137 1143 8 1131 1134 6 1131 1137 8 1116 1119 9 1116 1131 10 1110 1116 12 1107 1110 13 1107 1143 14 1101 1107 16 1101 1155 4 1098 1101 5 1092 1098 5 1092 1149 4 1083 1092 18 1080 1083 21 1071 1074 22 1071 1077 22 1071 1080 1 1260 1263 1 1245 1251 4 1245 1260 5 1239 1242 6 1233 1239 8 1227 1230 6 1227 1233 8 1212 1215 9 1212 1227 10 1206 1212 12 1203 1206 13 1203 1239 14 1197 1203 16 1197 1251 4 1194 1197 5 1188 1194 5 1188 1245 4 1179 1188 18 1176 1179 21 1167 1170 22 1167 1173 22 1167 1176 1 1356 1359 1 1341 1347 4 1341 1356 5 1335 1338 23 1329 1335 36 1326 1329 36 1314 1317 25 1314 1326 26 1311 1314 37 1311 1338 29 1308 1311 30 1302 1308 32 1299 1302 33 1299 1338 34 1293 1299 16 1293 1347 4 1290 1293 5 1284 1290 5 1284 1341 4 1275 1284 18 1272 1275 21 1263 1266 22 1263 1269 22 1263 1272 1 1455 1458 1 1440 1446 4 1440 1455 5 1434 1437 23 1422 1425 25 1422 1434 26 1416 1422 27 1410 1413 6 1410 1416 8 1407 1410 28 1407 1437 29 1404 1407 30 1398 1404 32 1395 1398 33 1395 1437 34 1389 1395 16 1389 1446 4 1386 1389 5 1380 1386 5 1380 1440 4 1371 1380 18 1368 1371 21 1359 1362 22 1359 1365 22 1359 1368 1 1554 1557 1 1539 1545 4 1539 1554 5 1533 1536 23 1521 1524 25 1521 1533 26 1515 1521 27 1509 1512 6 1509 1515 8 1506 1509 28 1506 1536 29 1503 1506 30 1497 1503 32 1494 1497 33 1494 1536 34 1488 1494 16 1488 1545 4 1485 1488 5 1479 1485 5 1479 1539 4 1470 1479 18 1467 1470 21 1458 1461 22 1458 1464 22 1458 1467 1 1653 1656 1 1638 1644 4 1638 1653 5 1632 1635 23 1620 1623 25 1620 1632 26 1614 1620 27 1608 1611 6 1608 1614 8 1605 1608 28 1605 1635 29 1602 1605 30 1596 1602 32 1593 1596 33 1593 1635 34 1587 1593 16 1587 1644 4 1584 1587 5 1578 1584 5 1578 1638 4 1569 1578 18 1566 1569 21 1557 1560 22 1557 1563 22 1557 1566 1 1749 1752 1 1734 1740 4 1734 1749 5 1728 1731 6 1722 1728 8 1716 1719 6 1716 1722 8 1701 1704 9 1701 1716 10 1695 1701 12 1692 1695 13 1692 1728 14 1686 1692 16 1686 1740 4 1683 1686 5 1677 1683 5 1677 1734 4 1668 1677 18 1665 1668 21 1656 1659 22 1656 1662 22 1656 1665 1 1845 1848 1 1830 1836 4 1830 1845 5 1824 1827 6 1818 1824 8 1812 1815 6 1812 1818 8 1797 1800 9 1797 1812 10 1791 1797 12 1788 1791 13 1788 1824 14 1782 1788 16 1782 1836 4 1779 1782 5 1773 1779 5 1773 1830 4 1764 1773 18 1761 1764 21 1752 1755 22 1752 1758 22 1752 1761 1 1941 1944 1 1926 1932 4 1926 1941 5 1920 1923 23 1914 1920 36 1911 1914 36 1899 1902 25 1899 1911 26 1896 1899 37 1896 1923 29 1893 1896 30 1887 1893 32 1884 1887 33 1884 1923 34 1878 1884 16 1878 1932 4 1875 1878 5 1869 1875 5 1869 1926 4 1860 1869 18 1857 1860 21 1848 1851 22 1848 1854 22 1848 1857 1 2040 2043 1 2025 2031 4 2025 2040 5 2019 2022 23 2007 2010 25 2007 2019 26 2001 2007 27 1995 1998 6 1995 2001 8 1992 1995 28 1992 2022 29 1989 1992 30 1983 1989 32 1980 1983 33 1980 2022 34 1974 1980 16 1974 2031 4 1971 1974 5 1965 1971 5 1965 2025 4 1956 1965 18 1953 1956 21 1944 1947 22 1944 1950 22 1944 1953 1 2139 2142 1 2124 2130 4 2124 2139 5 2118 2121 23 2106 2109 25 2106 2118 26 2100 2106 27 2094 2097 6 2094 2100 8 2091 2094 28 2091 2121 29 2088 2091 30 2082 2088 32 2079 2082 33 2079 2121 34 2073 2079 16 2073 2130 4 2070 2073 5 2064 2070 5 2064 2124 4 2055 2064 18 2052 2055 21 2043 2046 22 2043 2049 22 2043 2052 1 2238 2241 1 2223 2229 4 2223 2238 5 2217 2220 23 2205 2208 25 2205 2217 26 2199 2205 27 2193 2196 6 2193 2199 8 2190 2193 28 2190 2220 29 2187 2190 30 2181 2187 32 2178 2181 33 2178 2220 34 2172 2178 16 2172 2229 4 2169 2172 5 2163 2169 5 2163 2223 4 2154 2163 18 2151 2154 21 2142 2145 22 2142 2148 22 2142 2151 1 2319 2325 4 2319 2334 41 2313 2316 23 2307 2313 36 2304 2307 36 2292 2295 25 2292 2304 26 2289 2292 37 2289 2316 29 2286 2289 30 2280 2286 32 2277 2280 33 2277 2316 34 2271 2277 16 2271 2325 4 2268 2271 5 2262 2268 5 2262 2319 4 2253 2262 18 2250 2253 21 2241 2244 22 2241 2247 22 2241 2250 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 81 78 84 3 75 72 78 5 75 72 87 6 72 78 81 7 72 78 84 7 63 60 66 9 54 60 63 9 48 42 51 3 45 42 48 3 45 42 51 3 39 42 45 13 39 42 48 13 39 42 51 13 36 33 39 16 30 33 36 21 27 24 30 25 27 24 78 26 24 78 81 7 24 78 84 7 21 24 27 30 18 15 21 6 18 15 72 5 15 72 75 5 12 6 15 33 9 6 12 34 9 6 15 33 6 15 18 35 3 6 9 38 3 6 12 38 0 3 6 40 177 174 180 3 171 168 174 5 171 168 183 6 168 174 177 7 168 174 180 7 159 156 162 9 150 156 159 9 144 138 147 3 141 138 144 3 141 138 147 3 135 138 141 13 135 138 144 13 135 138 147 13 132 129 135 16 126 129 132 21 123 120 126 25 123 120 174 26 120 174 177 7 120 174 180 7 117 120 123 30 114 111 117 6 114 111 168 5 111 168 171 5 108 102 111 33 105 102 108 34 105 102 111 33 102 111 114 35 99 102 105 41 99 102 108 41 276 273 279 3 270 267 273 5 270 267 282 6 267 273 276 7 267 273 279 7 255 252 258 45 249 252 255 47 249 252 258 47 246 243 249 49 237 243 246 9 228 225 231 59 222 225 228 62 219 216 222 25 219 216 273 26 216 273 276 7 216 273 279 7 213 216 219 30 210 207 213 6 210 207 267 5 207 267 270 5 204 198 207 33 201 198 204 34 201 198 207 33 198 207 210 35 195 198 201 41 195 198 204 41 375 372 378 3 369 366 372 5 369 366 381 6 366 372 375 7 366 372 378 7 354 351 357 45 348 351 354 47 348 351 357 47 345 342 348 49 336 342 345 9 327 324 330 59 321 324 327 62 318 315 321 25 318 315 372 26 315 372 375 7 315 372 378 7 312 315 318 30 309 306 312 6 309 306 366 5 306 366 369 5 303 297 306 33 300 297 303 34 300 297 306 33 297 306 309 35 294 297 300 41 294 297 303 41 474 471 477 3 468 465 471 5 468 465 480 6 465 471 474 7 465 471 477 7 453 450 456 45 447 450 453 47 447 450 456 47 444 441 447 49 435 441 444 9 426 423 429 59 420 423 426 62 417 414 420 25 417 414 471 26 414 471 474 7 414 471 477 7 411 414 417 30 408 405 411 6 408 405 465 5 405 465 468 5 402 396 405 33 399 396 402 34 399 396 405 33 396 405 408 35 393 396 399 41 393 396 402 41 570 567 573 3 564 561 567 5 564 561 576 6 561 567 570 7 561 567 573 7 552 549 555 9 543 549 552 9 537 531 540 3 534 531 537 3 534 531 540 3 528 531 534 13 528 531 537 13 528 531 540 13 525 522 528 16 519 522 525 21 516 513 519 25 516 513 567 26 513 567 570 7 513 567 573 7 510 513 516 30 507 504 510 6 507 504 561 5 504 561 564 5 501 495 504 33 498 495 501 34 498 495 504 33 495 504 507 35 492 495 498 41 492 495 501 41 666 663 669 3 660 657 663 5 660 657 672 6 657 663 666 7 657 663 669 7 648 645 651 9 639 645 648 9 633 627 636 3 630 627 633 3 630 627 636 3 624 627 630 13 624 627 633 13 624 627 636 13 621 618 624 16 615 618 621 21 612 609 615 25 612 609 663 26 609 663 666 7 609 663 669 7 606 609 612 30 603 600 606 6 603 600 657 5 600 657 660 5 597 591 600 33 594 591 597 34 594 591 600 33 591 600 603 35 588 591 594 41 588 591 597 41 762 759 765 3 756 753 759 5 756 753 768 6 753 759 762 7 753 759 765 7 744 741 747 68 738 741 744 68 732 729 735 45 726 729 732 47 726 729 735 47 717 714 720 59 711 714 717 62 708 705 711 25 708 705 759 26 705 759 762 7 705 759 765 7 702 705 708 30 699 696 702 6 699 696 753 5 696 753 756 5 693 687 696 33 690 687 693 34 690 687 696 33 687 696 699 35 684 687 690 41 684 687 693 41 861 858 864 3 855 852 858 5 855 852 867 6 852 858 861 7 852 858 864 7 840 837 843 45 834 837 840 47 834 837 843 47 831 828 834 49 822 828 831 9 813 810 816 59 807 810 813 62 804 801 807 25 804 801 858 26 801 858 861 7 801 858 864 7 798 801 804 30 795 792 798 6 795 792 852 5 792 852 855 5 789 783 792 33 786 783 789 34 786 783 792 33 783 792 795 35 780 783 786 41 780 783 789 41 963 960 966 3 957 954 960 5 957 954 969 6 954 960 963 7 954 960 966 7 942 939 945 45 936 939 942 47 936 939 945 47 933 930 936 49 924 930 933 9 918 915 921 76 909 915 918 80 903 900 906 25 903 900 960 26 900 960 963 7 900 960 966 7 897 900 903 30 894 891 897 6 894 891 954 5 891 954 957 5 888 882 891 5 885 882 888 84 885 882 891 5 882 891 894 5 879 882 885 6 879 882 888 6 1062 1059 1065 3 1056 1053 1059 5 1056 1053 1068 6 1053 1059 1062 7 1053 1059 1065 7 1041 1038 1044 45 1035 1038 1041 47 1035 1038 1044 47 1032 1029 1035 49 1023 1029 1032 9 1014 1011 1017 59 1008 1011 1014 62 1005 1002 1008 25 1005 1002 1059 26 1002 1059 1062 7 1002 1059 1065 7 999 1002 1005 30 996 993 999 6 996 993 1053 5 993 1053 1056 5 990 984 993 33 987 984 990 34 987 984 993 33 984 993 996 35 981 984 987 41 981 984 990 41 1158 1155 1161 3 1152 1149 1155 5 1152 1149 1164 6 1149 1155 1158 7 1149 1155 1161 7 1140 1137 1143 9 1131 1137 1140 9 1125 1119 1128 3 1122 1119 1125 3 1122 1119 1128 3 1116 1119 1122 13 1116 1119 1125 13 1116 1119 1128 13 1113 1110 1116 16 1107 1110 1113 21 1104 1101 1107 25 1104 1101 1155 26 1101 1155 1158 7 1101 1155 1161 7 1098 1101 1104 30 1095 1092 1098 6 1095 1092 1149 5 1092 1149 1152 5 1089 1083 1092 33 1086 1083 1089 34 1086 1083 1092 33 1083 1092 1095 35 1080 1083 1086 41 1080 1083 1089 41 1254 1251 1257 3 1248 1245 1251 5 1248 1245 1260 6 1245 1251 1254 7 1245 1251 1257 7 1236 1233 1239 9 1227 1233 1236 9 1221 1215 1224 3 1218 1215 1221 3 1218 1215 1224 3 1212 1215 1218 13 1212 1215 1221 13 1212 1215 1224 13 1209 1206 1212 16 1203 1206 1209 21 1200 1197 1203 25 1200 1197 1251 26 1197 1251 1254 7 1197 1251 1257 7 1194 1197 1200 30 1191 1188 1194 6 1191 1188 1245 5 1188 1245 1248 5 1185 1179 1188 33 1182 1179 1185 34 1182 1179 1188 33 1179 1188 1191 35 1176 1179 1182 41 1176 1179 1185 41 1350 1347 1353 3 1344 1341 1347 5 1344 1341 1356 6 1341 1347 1350 7 1341 1347 1353 7 1332 1329 1335 68 1326 1329 1332 68 1320 1317 1323 45 1314 1317 1320 47 1314 1317 1323 47 1305 1302 1308 59 1299 1302 1305 62 1296 1293 1299 25 1296 1293 1347 26 1293 1347 1350 7 1293 1347 1353 7 1290 1293 1296 30 1287 1284 1290 6 1287 1284 1341 5 1284 1341 1344 5 1281 1275 1284 33 1278 1275 1281 34 1278 1275 1284 33 1275 1284 1287 35 1272 1275 1278 41 1272 1275 1281 41 1449 1446 1452 3 1443 1440 1446 5 1443 1440 1455 6 1440 1446 1449 7 1440 1446 1452 7 1428 1425 1431 45 1422 1425 1428 47 1422 1425 1431 47 1419 1416 1422 49 1410 1416 1419 9 1401 1398 1404 59 1395 1398 1401 62 1392 1389 1395 25 1392 1389 1446 26 1389 1446 1449 7 1389 1446 1452 7 1386 1389 1392 30 1383 1380 1386 6 1383 1380 1440 5 1380 1440 1443 5 1377 1371 1380 33 1374 1371 1377 34 1374 1371 1380 33 1371 1380 1383 35 1368 1371 1374 41 1368 1371 1377 41 1548 1545 1551 3 1542 1539 1545 5 1542 1539 1554 6 1539 1545 1548 7 1539 1545 1551 7 1527 1524 1530 45 1521 1524 1527 47 1521 1524 1530 47 1518 1515 1521 49 1509 1515 1518 9 1500 1497 1503 59 1494 1497 1500 62 1491 1488 1494 25 1491 1488 1545 26 1488 1545 1548 7 1488 1545 1551 7 1485 1488 1491 30 1482 1479 1485 6 1482 1479 1539 5 1479 1539 1542 5 1476 1470 1479 33 1473 1470 1476 34 1473 1470 1479 33 1470 1479 1482 35 1467 1470 1473 41 1467 1470 1476 41 1647 1644 1650 3 1641 1638 1644 5 1641 1638 1653 6 1638 1644 1647 7 1638 1644 1650 7 1626 1623 1629 45 1620 1623 1626 47 1620 1623 1629 47 1617 1614 1620 49 1608 1614 1617 9 1599 1596 1602 59 1593 1596 1599 62 1590 1587 1593 25 1590 1587 1644 26 1587 1644 1647 7 1587 1644 1650 7 1584 1587 1590 30 1581 1578 1584 6 1581 1578 1638 5 1578 1638 1641 5 1575 1569 1578 33 1572 1569 1575 34 1572 1569 1578 33 1569 1578 1581 35 1566 1569 1572 41 1566 1569 1575 41 1743 1740 1746 3 1737 1734 1740 5 1737 1734 1749 6 1734 1740 1743 7 1734 1740 1746 7 1725 1722 1728 9 1716 1722 1725 9 1710 1704 1713 3 1707 1704 1710 3 1707 1704 1713 3 1701 1704 1707 13 1701 1704 1710 13 1701 1704 1713 13 1698 1695 1701 16 1692 1695 1698 21 1689 1686 1692 25 1689 1686 1740 26 1686 1740 1743 7 1686 1740 1746 7 1683 1686 1689 30 1680 1677 1683 6 1680 1677 1734 5 1677 1734 1737 5 1674 1668 1677 33 1671 1668 1674 34 1671 1668 1677 33 1668 1677 1680 35 1665 1668 1671 41 1665 1668 1674 41 1839 1836 1842 3 1833 1830 1836 5 1833 1830 1845 6 1830 1836 1839 7 1830 1836 1842 7 1821 1818 1824 9 1812 1818 1821 9 1806 1800 1809 3 1803 1800 1806 3 1803 1800 1809 3 1797 1800 1803 13 1797 1800 1806 13 1797 1800 1809 13 1794 1791 1797 16 1788 1791 1794 21 1785 1782 1788 25 1785 1782 1836 26 1782 1836 1839 7 1782 1836 1842 7 1779 1782 1785 30 1776 1773 1779 6 1776 1773 1830 5 1773 1830 1833 5 1770 1764 1773 33 1767 1764 1770 34 1767 1764 1773 33 1764 1773 1776 35 1761 1764 1767 41 1761 1764 1770 41 1935 1932 1938 3 1929 1926 1932 5 1929 1926 1941 6 1926 1932 1935 7 1926 1932 1938 7 1917 1914 1920 68 1911 1914 1917 68 1905 1902 1908 45 1899 1902 1905 47 1899 1902 1908 47 1890 1887 1893 59 1884 1887 1890 62 1881 1878 1884 25 1881 1878 1932 26 1878 1932 1935 7 1878 1932 1938 7 1875 1878 1881 30 1872 1869 1875 6 1872 1869 1926 5 1869 1926 1929 5 1866 1860 1869 33 1863 1860 1866 34 1863 1860 1869 33 1860 1869 1872 35 1857 1860 1863 41 1857 1860 1866 41 2034 2031 2037 3 2028 2025 2031 5 2028 2025 2040 6 2025 2031 2034 7 2025 2031 2037 7 2013 2010 2016 45 2007 2010 2013 47 2007 2010 2016 47 2004 2001 2007 49 1995 2001 2004 9 1986 1983 1989 59 1980 1983 1986 62 1977 1974 1980 25 1977 1974 2031 26 1974 2031 2034 7 1974 2031 2037 7 1971 1974 1977 30 1968 1965 1971 6 1968 1965 2025 5 1965 2025 2028 5 1962 1956 1965 33 1959 1956 1962 34 1959 1956 1965 33 1956 1965 1968 35 1953 1956 1959 41 1953 1956 1962 41 2133 2130 2136 3 2127 2124 2130 5 2127 2124 2139 6 2124 2130 2133 7 2124 2130 2136 7 2112 2109 2115 45 2106 2109 2112 47 2106 2109 2115 47 2103 2100 2106 49 2094 2100 2103 9 2085 2082 2088 59 2079 2082 2085 62 2076 2073 2079 25 2076 2073 2130 26 2073 2130 2133 7 2073 2130 2136 7 2070 2073 2076 30 2067 2064 2070 6 2067 2064 2124 5 2064 2124 2127 5 2061 2055 2064 33 2058 2055 2061 34 2058 2055 2064 33 2055 2064 2067 35 2052 2055 2058 41 2052 2055 2061 41 2232 2229 2235 3 2226 2223 2229 5 2226 2223 2238 6 2223 2229 2232 7 2223 2229 2235 7 2211 2208 2214 45 2205 2208 2211 47 2205 2208 2214 47 2202 2199 2205 49 2193 2199 2202 9 2184 2181 2187 59 2178 2181 2184 62 2175 2172 2178 25 2175 2172 2229 26 2172 2229 2232 7 2172 2229 2235 7 2169 2172 2175 30 2166 2163 2169 6 2166 2163 2223 5 2163 2223 2226 5 2160 2154 2163 33 2157 2154 2160 34 2157 2154 2163 33 2154 2163 2166 35 2151 2154 2157 41 2151 2154 2160 41 2328 2325 2331 3 2322 2319 2325 5 2322 2319 2334 86 2319 2325 2328 7 2319 2325 2331 7 2319 2334 2337 87 2310 2307 2313 68 2304 2307 2310 68 2298 2295 2301 45 2292 2295 2298 47 2292 2295 2301 47 2283 2280 2286 59 2277 2280 2283 62 2274 2271 2277 25 2274 2271 2325 26 2271 2325 2328 7 2271 2325 2331 7 2268 2271 2274 30 2265 2262 2268 6 2265 2262 2319 5 2262 2319 2322 5 2259 2253 2262 33 2256 2253 2259 34 2256 2253 2262 33 2253 2262 2265 35 2250 2253 2256 41 2250 2253 2259 41 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 87 90 93 1 87 90 96 1 87 90 99 2 78 72 87 4 72 87 90 8 60 66 69 10 57 54 60 10 54 60 66 11 42 39 54 12 39 54 57 14 39 54 60 15 33 30 66 17 33 39 42 18 33 39 54 19 30 24 78 20 30 33 39 22 30 66 60 23 30 66 69 24 24 30 33 27 24 30 66 28 24 78 72 29 21 15 72 4 21 24 30 31 21 24 78 4 15 21 24 32 15 72 78 29 15 72 87 4 6 15 21 36 6 15 72 37 3 6 15 39 183 186 189 1 183 186 192 1 183 186 195 2 174 168 183 4 168 183 186 8 156 162 165 10 153 150 156 10 150 156 162 11 138 135 150 12 135 150 153 14 135 150 156 15 129 126 162 17 129 135 138 18 129 135 150 19 126 120 174 20 126 129 135 22 126 162 156 23 126 162 165 24 120 126 129 27 120 126 162 28 120 174 168 29 117 111 168 4 117 120 126 31 117 120 174 4 111 117 120 32 111 168 174 29 111 168 183 4 102 111 117 36 102 111 168 37 99 102 111 42 96 90 99 1 93 90 96 43 93 90 99 1 90 99 102 44 282 285 288 1 282 285 291 1 282 285 294 2 273 267 282 4 267 282 285 8 252 249 261 46 249 261 264 48 243 249 252 50 243 249 261 51 240 237 243 10 237 234 264 52 237 243 249 53 234 237 240 54 234 237 243 55 234 264 261 56 231 234 237 57 231 234 264 58 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684 1 675 684 687 44 867 870 873 1 867 870 876 1 867 870 879 2 858 852 867 4 852 867 870 8 837 834 846 46 834 846 849 48 828 834 837 50 828 834 846 51 825 822 828 10 822 819 849 52 822 828 834 53 819 822 825 54 819 822 828 55 819 849 846 56 816 819 822 57 816 819 849 58 810 807 849 60 810 816 819 61 807 801 858 20 807 810 816 63 807 849 819 64 807 849 846 65 801 807 810 66 801 807 849 67 801 858 852 29 798 792 852 4 798 801 807 31 798 801 858 4 792 798 801 32 792 852 858 29 792 852 867 4 783 792 798 36 783 792 852 37 780 783 792 42 777 771 780 1 774 771 777 43 774 771 780 1 771 780 783 44 969 972 975 1 969 972 978 1 969 972 981 2 960 954 969 4 954 969 972 8 939 936 948 46 936 948 951 48 930 936 939 50 930 936 948 51 927 924 930 10 924 921 951 52 924 930 936 53 921 924 927 54 921 924 930 55 921 951 948 56 915 921 924 77 915 921 951 78 912 909 915 79 909 906 951 60 909 915 921 81 906 900 960 20 906 909 912 82 906 909 915 83 906 951 948 65 906 951 921 64 900 906 909 66 900 906 951 67 900 960 954 29 897 891 954 4 897 900 906 31 897 900 960 4 891 897 900 32 891 954 960 29 891 954 969 4 882 891 897 4 882 891 954 29 879 882 891 4 876 870 879 1 873 870 876 43 873 870 879 1 870 879 882 8 1068 1071 1074 1 1068 1071 1077 1 1068 1071 1080 2 1059 1053 1068 4 1053 1068 1071 8 1038 1035 1047 46 1035 1047 1050 48 1029 1035 1038 50 1029 1035 1047 51 1026 1023 1029 10 1023 1020 1050 52 1023 1029 1035 53 1020 1023 1026 54 1020 1023 1029 55 1020 1050 1047 56 1017 1020 1023 57 1017 1020 1050 58 1011 1008 1050 60 1011 1017 1020 61 1008 1002 1059 20 1008 1011 1017 63 1008 1050 1020 64 1008 1050 1047 65 1002 1008 1011 66 1002 1008 1050 67 1002 1059 1053 29 999 993 1053 4 999 1002 1008 31 999 1002 1059 4 993 999 1002 32 993 1053 1059 29 993 1053 1068 4 984 993 999 36 984 993 1053 37 981 984 993 42 978 972 981 1 975 972 978 43 975 972 981 1 972 981 984 44 1164 1167 1170 1 1164 1167 1173 1 1164 1167 1176 2 1155 1149 1164 4 1149 1164 1167 8 1137 1143 1146 10 1134 1131 1137 10 1131 1137 1143 11 1119 1116 1131 12 1116 1131 1134 14 1116 1131 1137 15 1110 1107 1143 17 1110 1116 1119 18 1110 1116 1131 19 1107 1101 1155 20 1107 1110 1116 22 1107 1143 1137 23 1107 1143 1146 24 1101 1107 1110 27 1101 1107 1143 28 1101 1155 1149 29 1098 1092 1149 4 1098 1101 1107 31 1098 1101 1155 4 1092 1098 1101 32 1092 1149 1155 29 1092 1149 1164 4 1083 1092 1098 36 1083 1092 1149 37 1080 1083 1092 42 1077 1071 1080 1 1074 1071 1077 43 1074 1071 1080 1 1071 1080 1083 44 1260 1263 1266 1 1260 1263 1269 1 1260 1263 1272 2 1251 1245 1260 4 1245 1260 1263 8 1233 1239 1242 10 1230 1227 1233 10 1227 1233 1239 11 1215 1212 1227 12 1212 1227 1230 14 1212 1227 1233 15 1206 1203 1239 17 1206 1212 1215 18 1206 1212 1227 19 1203 1197 1251 20 1203 1206 1212 22 1203 1239 1233 23 1203 1239 1242 24 1197 1203 1206 27 1197 1203 1239 28 1197 1251 1245 29 1194 1188 1245 4 1194 1197 1203 31 1194 1197 1251 4 1188 1194 1197 32 1188 1245 1251 29 1188 1245 1260 4 1179 1188 1194 36 1179 1188 1245 37 1176 1179 1188 42 1173 1167 1176 1 1170 1167 1173 43 1170 1167 1176 1 1167 1176 1179 44 1356 1359 1362 1 1356 1359 1365 1 1356 1359 1368 2 1347 1341 1356 4 1341 1356 1359 8 1329 1335 1338 69 1326 1329 1335 70 1317 1314 1326 46 1314 1311 1338 71 1314 1326 1329 72 1311 1314 1317 73 1311 1314 1326 74 1311 1338 1335 56 1308 1311 1314 75 1308 1311 1338 58 1302 1299 1338 60 1302 1308 1311 61 1299 1293 1347 20 1299 1302 1308 63 1299 1338 1311 64 1299 1338 1335 65 1293 1299 1302 66 1293 1299 1338 67 1293 1347 1341 29 1290 1284 1341 4 1290 1293 1299 31 1290 1293 1347 4 1284 1290 1293 32 1284 1341 1347 29 1284 1341 1356 4 1275 1284 1290 36 1275 1284 1341 37 1272 1275 1284 42 1269 1263 1272 1 1266 1263 1269 43 1266 1263 1272 1 1263 1272 1275 44 1455 1458 1461 1 1455 1458 1464 1 1455 1458 1467 2 1446 1440 1455 4 1440 1455 1458 8 1425 1422 1434 46 1422 1434 1437 48 1416 1422 1425 50 1416 1422 1434 51 1413 1410 1416 10 1410 1407 1437 52 1410 1416 1422 53 1407 1410 1413 54 1407 1410 1416 55 1407 1437 1434 56 1404 1407 1410 57 1404 1407 1437 58 1398 1395 1437 60 1398 1404 1407 61 1395 1389 1446 20 1395 1398 1404 63 1395 1437 1407 64 1395 1437 1434 65 1389 1395 1398 66 1389 1395 1437 67 1389 1446 1440 29 1386 1380 1440 4 1386 1389 1395 31 1386 1389 1446 4 1380 1386 1389 32 1380 1440 1446 29 1380 1440 1455 4 1371 1380 1386 36 1371 1380 1440 37 1368 1371 1380 42 1365 1359 1368 1 1362 1359 1365 43 1362 1359 1368 1 1359 1368 1371 44 1554 1557 1560 1 1554 1557 1563 1 1554 1557 1566 2 1545 1539 1554 4 1539 1554 1557 8 1524 1521 1533 46 1521 1533 1536 48 1515 1521 1524 50 1515 1521 1533 51 1512 1509 1515 10 1509 1506 1536 52 1509 1515 1521 53 1506 1509 1512 54 1506 1509 1515 55 1506 1536 1533 56 1503 1506 1509 57 1503 1506 1536 58 1497 1494 1536 60 1497 1503 1506 61 1494 1488 1545 20 1494 1497 1503 63 1494 1536 1506 64 1494 1536 1533 65 1488 1494 1497 66 1488 1494 1536 67 1488 1545 1539 29 1485 1479 1539 4 1485 1488 1494 31 1485 1488 1545 4 1479 1485 1488 32 1479 1539 1545 29 1479 1539 1554 4 1470 1479 1485 36 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2286 63 2277 2316 2289 64 2277 2316 2313 65 2271 2277 2280 66 2271 2277 2316 67 2271 2325 2319 29 2268 2262 2319 4 2268 2271 2277 31 2268 2271 2325 4 2262 2268 2271 32 2262 2319 2325 29 2262 2319 2334 85 2253 2262 2268 36 2253 2262 2319 37 2250 2253 2262 42 2247 2241 2250 1 2244 2241 2247 43 2244 2241 2250 1 2241 2250 2253 44 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 84 78 72 87 4 84 78 -72 87 5 81 78 72 87 4 81 78 -72 87 5 75 72 78 81 7 75 72 78 84 7 75 72 87 90 6 63 60 66 69 11 57 54 60 63 11 51 42 39 54 5 48 42 39 54 5 45 42 39 54 5 39 54 60 63 11 36 33 30 66 13 36 33 39 42 14 36 33 39 54 14 33 39 42 45 16 33 39 -42 45 17 33 39 42 48 16 33 39 -42 48 17 33 39 42 51 16 33 39 -42 51 17 30 24 78 81 7 30 24 78 84 7 30 66 60 63 11 27 24 30 33 10 27 24 30 66 10 27 24 78 72 7 27 24 78 81 7 27 24 78 84 7 24 30 33 36 13 24 78 72 75 7 21 15 72 75 4 21 15 -72 75 5 21 24 78 81 4 21 24 -78 81 5 21 24 78 84 4 21 24 -78 84 5 18 15 21 24 6 18 15 72 75 7 18 15 72 78 7 18 15 72 87 4 18 15 -72 87 5 15 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