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1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 5 5 11 9 10 1 2 3 5 3 5 5 11 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 6 6 9 9 12 9 12 9 12 9 12 9 12 9 10 1 2 3 5 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 5 5 11 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 5 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 3 6 6 9 10 10 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 5 5 11 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 6 6 9 9 12 9 12 9 7 8 9 12 9 12 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 5 9 10 1 2 3 5 3 5 5 11 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 5 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 5 5 11 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 5 9 10 1 2 3 5 3 6 6 9 10 10 9 10 1 2 3 5 3 6 6 9 9 12 9 12 9 7 8 9 12 9 12 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 6 9 10 1 2 2 9 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 6 5 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 11 7 8 4 3 6 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 7 4 7 4 3 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 7 4 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 7 4 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 10 7 6 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 7 4 7 4 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 10 5 4 5 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 2 3 5 8 12 17 23 30 38 47 57 68 4 5 6 9 13 18 24 31 39 48 58 69 7 8 9 10 14 19 25 32 40 49 59 70 11 12 13 14 15 20 26 33 41 50 60 71 16 17 18 19 20 21 27 34 42 51 61 72 22 23 24 25 26 27 28 35 43 52 62 73 29 30 31 32 33 34 35 36 44 53 63 74 37 38 39 40 41 42 43 44 45 54 64 75 46 47 48 49 50 51 52 53 54 55 65 76 56 57 58 59 60 61 62 63 64 65 66 77 67 68 69 70 71 72 73 74 75 76 77 78 %FLAG RESIDUE_LABEL %FORMAT(20a4) THR THR CYX CYX PRO SER ILE VAL ALA ARG SER ASN PHE ASN VAL CYX ARG LEU PRO GLY THR SER GLU ALA ILE CYX ALA THR TYR THR GLY CYX ILE ILE ILE PRO GLY ALA THR CYX PRO GLY ASP TYR ALA ASN %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 17 31 41 51 65 76 95 111 121 145 156 170 190 204 220 230 254 273 287 294 308 319 334 344 363 373 383 397 418 432 439 449 468 487 506 520 527 537 551 561 575 582 594 615 625 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 4.34000000E+02 3.37000000E+02 1.66000000E+02 2.27000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 6.56000000E+02 4.50000000E+02 4.69000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.01000000E+00 1.44900000E+00 2.03800000E+00 1.81000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.25000000E+00 1.36400000E+00 1.40900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 6.80000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.80990721E+00 1.91113635E+00 1.91113635E+00 2.00189351E+00 2.05948940E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 2.19911580E+00 2.04203610E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 1.00000000E+00 1.55555556E-01 1.66666667E-01 7.00000000E-02 1.00000000E-01 7.00000000E-01 1.10000000E+00 3.33333333E-01 3.50000000E+00 6.00000000E-01 2.40000000E+00 0.00000000E+00 3.62500000E+00 9.00000000E-01 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 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 %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 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 4.98586848E+03 7.51607703E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 4.66922514E+04 6.82786631E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 6.01816484E+04 8.61541883E+04 7.01803794E+05 0.00000000E+00 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 3.69471530E+04 5.44261042E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05 3.79876399E+05 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 1.42791446E+05 2.02461849E+05 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.32911052E+06 4.19430400E+06 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 4.33325458E+03 6.55825601E+03 6.00750218E+04 0.00000000E+00 7.62451550E+04 4.77908183E+04 1.79647996E+05 5.71629601E+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 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.76949863E+01 2.17257828E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.03606917E+02 1.25287818E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 9.40505980E+01 1.12529845E+02 6.14502845E+02 0.00000000E+00 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 9.21192136E+01 1.11805549E+02 6.29300710E+02 0.00000000E+00 5.55666448E+02 5.64885984E+02 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 1.89165096E+02 2.25248294E+02 1.21753341E+03 0.00000000E+00 1.04466382E+03 1.10369829E+03 2.04800000E+03 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 1.63092814E+01 2.00642027E+01 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.03580945E+02 2.09772716E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 36 39 3 24 27 4 24 30 4 24 33 4 18 21 5 12 15 8 0 3 10 0 6 10 0 9 10 78 81 3 66 69 4 66 72 4 66 75 4 60 63 5 54 57 5 48 51 12 102 105 5 102 108 5 96 99 5 90 93 12 132 135 5 132 138 5 126 129 5 120 123 12 180 183 5 171 174 4 171 177 4 162 165 4 162 168 4 153 156 5 153 159 5 213 216 3 204 207 5 204 210 5 198 201 5 192 195 12 264 267 4 264 270 4 264 273 4 255 258 4 255 261 4 243 246 4 243 249 4 243 252 4 237 240 4 231 234 5 225 228 12 312 315 4 312 318 4 312 321 4 300 303 4 300 306 4 300 309 4 294 297 4 288 291 5 282 285 12 342 345 4 342 348 4 342 351 4 336 339 5 330 333 12 417 420 16 417 423 16 408 411 16 408 414 16 399 402 16 390 393 5 390 396 5 381 384 4 381 387 4 372 375 4 372 378 4 366 369 5 360 363 12 453 456 3 444 447 5 444 450 5 438 441 5 432 435 12 492 495 12 492 498 12 477 480 4 477 483 4 471 474 5 465 468 12 555 558 19 549 552 19 543 546 19 537 540 19 531 534 19 519 522 4 519 525 4 513 516 5 507 510 12 594 597 12 594 600 12 579 582 4 579 585 4 573 576 5 567 570 12 639 642 4 639 645 4 639 648 4 627 630 4 627 633 4 627 636 4 621 624 4 615 618 5 609 612 12 669 672 5 669 675 5 663 666 5 657 660 12 744 747 16 744 750 16 735 738 16 735 741 16 726 729 16 717 720 5 717 723 5 708 711 4 708 714 4 699 702 4 699 705 4 693 696 5 687 690 12 798 801 4 798 804 4 798 807 4 786 789 4 786 792 4 786 795 4 780 783 4 771 774 4 771 777 4 765 768 5 759 762 12 846 849 5 837 840 4 837 843 4 828 831 4 828 834 4 819 822 5 819 825 5 864 867 5 864 870 5 858 861 12 909 912 3 897 900 4 897 903 4 897 906 4 891 894 5 885 888 5 879 882 12 942 945 3 933 936 5 933 939 5 927 930 5 921 924 12 975 978 4 975 981 4 966 969 4 966 972 4 960 963 5 954 957 12 1011 1014 4 1011 1017 4 1011 1020 4 1005 1008 5 999 1002 12 1068 1071 4 1068 1074 4 1068 1077 4 1059 1062 4 1059 1065 4 1047 1050 4 1047 1053 4 1047 1056 4 1041 1044 4 1035 1038 5 1029 1032 12 1098 1101 5 1098 1104 5 1092 1095 5 1086 1089 12 1128 1131 4 1128 1134 4 1128 1137 4 1122 1125 5 1116 1119 12 1176 1179 3 1164 1167 4 1164 1170 4 1164 1173 4 1158 1161 5 1152 1155 5 1146 1149 12 1239 1242 19 1233 1236 19 1227 1230 3 1218 1221 19 1212 1215 19 1200 1203 4 1200 1206 4 1194 1197 5 1188 1191 12 1281 1284 3 1269 1272 4 1269 1275 4 1269 1278 4 1263 1266 5 1257 1260 5 1251 1254 12 1299 1302 5 1299 1305 5 1293 1296 12 1326 1329 5 1326 1332 5 1320 1323 5 1314 1317 12 1383 1386 4 1383 1389 4 1383 1392 4 1374 1377 4 1374 1380 4 1362 1365 4 1362 1368 4 1362 1371 4 1356 1359 4 1350 1353 5 1344 1347 12 1440 1443 4 1440 1446 4 1440 1449 4 1431 1434 4 1431 1437 4 1419 1422 4 1419 1425 4 1419 1428 4 1413 1416 4 1407 1410 5 1401 1404 12 1497 1500 4 1497 1503 4 1497 1506 4 1488 1491 4 1488 1494 4 1476 1479 4 1476 1482 4 1476 1485 4 1470 1473 4 1464 1467 5 1458 1461 12 1545 1548 5 1536 1539 4 1536 1542 4 1527 1530 4 1527 1533 4 1518 1521 5 1518 1524 5 1563 1566 5 1563 1569 5 1557 1560 12 1590 1593 4 1590 1596 4 1590 1599 4 1584 1587 5 1578 1581 12 1638 1641 3 1626 1629 4 1626 1632 4 1626 1635 4 1620 1623 5 1614 1617 5 1608 1611 12 1662 1665 5 1662 1668 5 1656 1659 5 1650 1653 12 1710 1713 5 1701 1704 4 1701 1707 4 1692 1695 4 1692 1698 4 1683 1686 5 1683 1689 5 1728 1731 5 1728 1734 5 1722 1725 12 1755 1758 4 1755 1761 4 1749 1752 5 1743 1746 12 1830 1833 19 1824 1827 19 1818 1821 3 1809 1812 19 1803 1806 19 1791 1794 4 1791 1797 4 1785 1788 5 1779 1782 12 1854 1857 4 1854 1860 4 1854 1863 4 1848 1851 5 1842 1845 12 1899 1902 12 1899 1905 12 1884 1887 4 1884 1890 4 1878 1881 5 1872 1875 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 42 45 1 42 48 2 18 24 6 18 36 7 12 18 6 12 42 9 0 12 11 84 87 1 84 90 2 60 66 6 60 78 7 54 60 6 54 84 9 48 54 13 114 117 1 114 120 2 111 1671 14 102 111 15 96 102 6 96 114 9 90 96 13 144 147 1 144 150 2 141 1335 14 132 141 15 126 132 6 126 144 9 120 126 13 186 189 1 186 192 2 180 186 9 171 180 6 162 171 6 153 162 6 150 153 13 150 180 13 219 222 1 219 225 2 204 213 7 198 204 6 198 219 9 192 198 13 276 279 1 276 282 2 255 264 6 237 243 6 237 255 6 231 237 6 231 276 9 225 231 13 324 327 1 324 330 2 294 300 6 294 312 6 288 294 6 288 324 9 282 288 13 354 357 1 354 360 2 336 342 6 336 354 9 330 336 13 426 429 1 426 432 2 405 408 17 405 417 17 399 405 17 390 399 18 381 390 6 372 381 6 366 372 6 366 426 9 360 366 13 459 462 1 459 465 2 444 453 7 438 444 6 438 459 9 432 438 13 501 504 1 501 507 2 486 489 1 486 492 2 477 486 9 471 477 6 471 501 9 465 471 13 561 564 1 561 567 2 549 555 20 543 549 20 537 543 20 531 537 20 528 531 20 528 555 20 519 528 21 513 519 6 513 561 9 507 513 13 603 606 1 603 609 2 588 591 1 588 594 2 579 588 9 573 579 6 573 603 9 567 573 13 651 654 1 651 657 2 621 627 6 621 639 6 615 621 6 615 651 9 609 615 13 681 684 1 681 687 2 678 1107 14 669 678 15 663 669 6 663 681 9 657 663 13 753 756 1 753 759 2 732 735 17 732 744 17 726 732 17 717 726 18 708 717 6 699 708 6 693 699 6 693 753 9 687 693 13 810 813 1 810 816 2 780 786 6 780 798 6 771 780 6 765 771 6 765 810 9 759 765 13 852 855 1 852 858 2 846 852 9 837 846 6 828 837 6 819 828 6 816 819 13 816 846 13 873 876 1 873 879 2 864 873 9 858 864 13 915 918 1 915 921 2 891 897 6 891 909 7 885 891 6 885 915 9 879 885 13 948 951 1 948 954 2 933 942 7 927 933 6 927 948 9 921 927 13 993 996 1 993 999 2 984 987 22 984 990 22 975 984 9 966 975 6 960 966 6 960 993 9 954 960 13 1023 1026 1 1023 1029 2 1005 1011 6 1005 1023 9 999 1005 13 1080 1083 1 1080 1086 2 1059 1068 6 1041 1047 6 1041 1059 6 1035 1041 6 1035 1080 9 1029 1035 13 1110 1113 1 1110 1116 2 1098 1107 15 1092 1098 6 1092 1110 9 1086 1092 13 1140 1143 1 1140 1146 2 1122 1128 6 1122 1140 9 1116 1122 13 1182 1185 1 1182 1188 2 1158 1164 6 1158 1176 7 1152 1158 6 1152 1182 9 1146 1152 13 1245 1248 1 1245 1251 2 1233 1239 20 1224 1227 23 1224 1233 24 1218 1224 24 1212 1218 20 1209 1212 20 1209 1239 20 1200 1209 21 1194 1200 6 1194 1245 9 1188 1194 13 1287 1290 1 1287 1293 2 1263 1269 6 1263 1281 7 1257 1263 6 1257 1287 9 1251 1257 13 1308 1311 1 1308 1314 2 1299 1308 9 1293 1299 13 1338 1341 1 1338 1344 2 1326 1335 15 1320 1326 6 1320 1338 9 1314 1320 13 1395 1398 1 1395 1401 2 1374 1383 6 1356 1362 6 1356 1374 6 1350 1356 6 1350 1395 9 1344 1350 13 1452 1455 1 1452 1458 2 1431 1440 6 1413 1419 6 1413 1431 6 1407 1413 6 1407 1452 9 1401 1407 13 1509 1512 1 1509 1515 2 1488 1497 6 1470 1476 6 1470 1488 6 1464 1470 6 1464 1509 9 1458 1464 13 1551 1554 1 1551 1557 2 1545 1551 9 1536 1545 6 1527 1536 6 1518 1527 6 1515 1518 13 1515 1545 13 1572 1575 1 1572 1578 2 1563 1572 9 1557 1563 13 1602 1605 1 1602 1608 2 1584 1590 6 1584 1602 9 1578 1584 13 1644 1647 1 1644 1650 2 1620 1626 6 1620 1638 7 1614 1620 6 1614 1644 9 1608 1614 13 1674 1677 1 1674 1680 2 1662 1671 15 1656 1662 6 1656 1674 9 1650 1656 13 1716 1719 1 1716 1722 2 1710 1716 9 1701 1710 6 1692 1701 6 1683 1692 6 1680 1683 13 1680 1710 13 1737 1740 1 1737 1743 2 1728 1737 9 1722 1728 13 1773 1776 1 1773 1779 2 1764 1767 22 1764 1770 22 1755 1764 9 1749 1755 6 1749 1773 9 1743 1749 13 1836 1839 1 1836 1842 2 1824 1830 20 1815 1818 23 1815 1824 24 1809 1815 24 1803 1809 20 1800 1803 20 1800 1830 20 1791 1800 21 1785 1791 6 1785 1836 9 1779 1785 13 1866 1869 1 1866 1872 2 1848 1854 6 1848 1866 9 1842 1848 13 1908 1911 22 1908 1914 22 1893 1896 1 1893 1899 2 1884 1893 9 1878 1884 6 1878 1908 9 1872 1878 13 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 42 48 51 2 30 24 33 4 27 24 30 4 27 24 33 4 21 18 24 6 21 18 36 7 18 24 27 9 18 24 30 9 18 24 33 9 18 36 39 10 15 12 18 11 15 12 42 12 12 18 21 6 9 0 12 16 6 0 9 17 6 0 12 16 3 0 6 17 3 0 9 17 3 0 12 16 0 12 15 18 84 90 93 2 72 66 75 4 69 66 72 4 69 66 75 4 63 60 66 6 63 60 78 7 60 66 69 9 60 66 72 9 60 66 75 9 60 78 81 10 57 54 60 6 57 54 84 21 54 60 63 6 51 48 54 22 48 54 57 23 114 120 123 2 108 102 111 27 105 102 108 28 105 102 111 27 99 96 102 6 99 96 114 21 96 102 105 6 96 102 108 6 93 90 96 22 90 96 99 23 138 132 141 27 135 132 138 28 135 132 141 27 129 126 132 6 129 126 144 21 126 132 135 6 126 132 138 6 123 120 126 22 120 126 129 23 186 192 195 2 183 180 186 21 177 171 180 9 174 171 177 4 174 171 180 9 171 180 183 6 168 162 171 9 165 162 168 4 165 162 171 9 162 171 174 9 162 171 177 9 159 153 162 6 156 153 159 28 156 153 162 6 153 162 165 9 153 162 168 9 150 153 156 23 150 153 159 23 150 180 183 23 219 225 228 2 210 204 213 7 207 204 210 28 207 204 213 7 204 213 216 10 201 198 204 6 201 198 219 21 198 204 207 6 198 204 210 6 195 192 198 22 192 198 201 23 276 282 285 2 270 264 273 4 267 264 270 4 267 264 273 4 261 255 264 9 258 255 261 4 258 255 264 9 255 264 267 9 255 264 270 9 255 264 273 9 249 243 252 4 246 243 249 4 246 243 252 4 240 237 243 9 240 237 255 9 237 243 246 9 237 243 249 9 237 243 252 9 237 255 258 9 237 255 261 9 234 231 237 6 234 231 276 21 231 237 240 9 228 225 231 22 225 231 234 23 324 330 333 2 318 312 321 4 315 312 318 4 315 312 321 4 306 300 309 4 303 300 306 4 303 300 309 4 297 294 300 9 297 294 312 9 294 300 303 9 294 300 306 9 294 300 309 9 294 312 315 9 294 312 318 9 294 312 321 9 291 288 294 6 291 288 324 21 288 294 297 9 285 282 288 22 282 288 291 23 354 360 363 2 348 342 351 4 345 342 348 4 345 342 351 4 339 336 342 6 339 336 354 21 336 342 345 9 336 342 348 9 336 342 351 9 333 330 336 22 330 336 339 23 426 432 435 2 420 417 423 31 411 408 414 31 405 408 411 33 405 408 414 33 405 417 420 33 405 417 423 33 402 399 405 33 396 390 399 34 393 390 396 28 393 390 399 34 390 399 402 35 387 381 390 9 384 381 387 4 384 381 390 9 381 390 393 6 381 390 396 6 378 372 381 9 375 372 378 4 375 372 381 9 372 381 384 9 372 381 387 9 369 366 372 6 369 366 426 21 366 372 375 9 366 372 378 9 363 360 366 22 360 366 369 23 459 465 468 2 450 444 453 7 447 444 450 28 447 444 453 7 444 453 456 10 441 438 444 6 441 438 459 21 438 444 447 6 438 444 450 6 435 432 438 22 432 438 441 23 501 507 510 2 495 492 498 38 486 492 495 2 486 492 498 2 483 477 486 39 480 477 483 4 480 477 486 39 474 471 477 6 474 471 501 21 471 477 480 9 471 477 483 9 468 465 471 22 465 471 474 23 561 567 570 2 552 549 555 40 549 555 558 40 546 543 549 40 543 549 552 40 540 537 543 40 537 543 546 40 534 531 537 40 531 537 540 40 528 531 534 40 528 555 558 40 525 519 528 42 522 519 525 4 522 519 528 42 516 513 519 6 516 513 561 21 513 519 522 9 513 519 525 9 510 507 513 22 507 513 516 23 603 609 612 2 597 594 600 38 588 594 597 2 588 594 600 2 585 579 588 39 582 579 585 4 582 579 588 39 576 573 579 6 576 573 603 21 573 579 582 9 573 579 585 9 570 567 573 22 567 573 576 23 651 657 660 2 645 639 648 4 642 639 645 4 642 639 648 4 633 627 636 4 630 627 633 4 630 627 636 4 624 621 627 9 624 621 639 9 621 627 630 9 621 627 633 9 621 627 636 9 621 639 642 9 621 639 645 9 621 639 648 9 618 615 621 6 618 615 651 21 615 621 624 9 612 609 615 22 609 615 618 23 681 687 690 2 675 669 678 27 672 669 675 28 672 669 678 27 666 663 669 6 666 663 681 21 663 669 672 6 663 669 675 6 660 657 663 22 657 663 666 23 753 759 762 2 747 744 750 31 738 735 741 31 732 735 738 33 732 735 741 33 732 744 747 33 732 744 750 33 729 726 732 33 723 717 726 34 720 717 723 28 720 717 726 34 717 726 729 35 714 708 717 9 711 708 714 4 711 708 717 9 708 717 720 6 708 717 723 6 705 699 708 9 702 699 705 4 702 699 708 9 699 708 711 9 699 708 714 9 696 693 699 6 696 693 753 21 693 699 702 9 693 699 705 9 690 687 693 22 687 693 696 23 804 798 807 4 801 798 804 4 801 798 807 4 792 786 795 4 789 786 792 4 789 786 795 4 783 780 786 9 783 780 798 9 780 786 789 9 780 786 792 9 780 786 795 9 780 798 801 9 780 798 804 9 780 798 807 9 777 771 780 9 774 771 777 4 774 771 780 9 771 780 783 9 768 765 771 6 768 765 810 21 765 771 774 9 765 771 777 9 762 759 765 22 759 765 768 23 852 858 861 2 849 846 852 21 843 837 846 9 840 837 843 4 840 837 846 9 837 846 849 6 834 828 837 9 831 828 834 4 831 828 837 9 828 837 840 9 828 837 843 9 825 819 828 6 822 819 825 28 822 819 828 6 819 828 831 9 819 828 834 9 816 819 822 23 816 819 825 23 816 846 849 23 873 879 882 2 870 864 873 21 867 864 870 28 867 864 873 21 861 858 864 22 858 864 867 23 858 864 870 23 915 921 924 2 903 897 906 4 900 897 903 4 900 897 906 4 894 891 897 6 894 891 909 7 891 897 900 9 891 897 903 9 891 897 906 9 891 909 912 10 888 885 891 6 888 885 915 21 885 891 894 6 882 879 885 22 879 885 888 23 948 954 957 2 939 933 942 7 936 933 939 28 936 933 942 7 933 942 945 10 930 927 933 6 930 927 948 21 927 933 936 6 927 933 939 6 924 921 927 22 921 927 930 23 993 999 1002 2 981 975 984 39 978 975 981 4 978 975 984 39 972 966 975 9 969 966 972 4 969 966 975 9 966 975 978 9 966 975 981 9 963 960 966 6 963 960 993 21 960 966 969 9 960 966 972 9 957 954 960 22 954 960 963 23 1023 1029 1032 2 1017 1011 1020 4 1014 1011 1017 4 1014 1011 1020 4 1008 1005 1011 6 1008 1005 1023 21 1005 1011 1014 9 1005 1011 1017 9 1005 1011 1020 9 1002 999 1005 22 999 1005 1008 23 1080 1086 1089 2 1074 1068 1077 4 1071 1068 1074 4 1071 1068 1077 4 1065 1059 1068 9 1062 1059 1065 4 1062 1059 1068 9 1059 1068 1071 9 1059 1068 1074 9 1059 1068 1077 9 1053 1047 1056 4 1050 1047 1053 4 1050 1047 1056 4 1044 1041 1047 9 1044 1041 1059 9 1041 1047 1050 9 1041 1047 1053 9 1041 1047 1056 9 1041 1059 1062 9 1041 1059 1065 9 1038 1035 1041 6 1038 1035 1080 21 1035 1041 1044 9 1032 1029 1035 22 1029 1035 1038 23 1110 1116 1119 2 1104 1098 1107 27 1101 1098 1104 28 1101 1098 1107 27 1095 1092 1098 6 1095 1092 1110 21 1092 1098 1101 6 1092 1098 1104 6 1089 1086 1092 22 1086 1092 1095 23 1140 1146 1149 2 1134 1128 1137 4 1131 1128 1134 4 1131 1128 1137 4 1125 1122 1128 6 1125 1122 1140 21 1122 1128 1131 9 1122 1128 1134 9 1122 1128 1137 9 1119 1116 1122 22 1116 1122 1125 23 1182 1188 1191 2 1170 1164 1173 4 1167 1164 1170 4 1167 1164 1173 4 1161 1158 1164 6 1161 1158 1176 7 1158 1164 1167 9 1158 1164 1170 9 1158 1164 1173 9 1158 1176 1179 10 1155 1152 1158 6 1155 1152 1182 21 1152 1158 1161 6 1149 1146 1152 22 1146 1152 1155 23 1245 1251 1254 2 1236 1233 1239 40 1233 1239 1242 40 1224 1227 1230 48 1224 1233 1236 49 1221 1218 1224 49 1215 1212 1218 40 1212 1218 1221 40 1209 1212 1215 40 1209 1239 1242 40 1206 1200 1209 42 1203 1200 1206 4 1203 1200 1209 42 1197 1194 1200 6 1197 1194 1245 21 1194 1200 1203 9 1194 1200 1206 9 1191 1188 1194 22 1188 1194 1197 23 1287 1293 1296 2 1275 1269 1278 4 1272 1269 1275 4 1272 1269 1278 4 1266 1263 1269 6 1266 1263 1281 7 1263 1269 1272 9 1263 1269 1275 9 1263 1269 1278 9 1263 1281 1284 10 1260 1257 1263 6 1260 1257 1287 21 1257 1263 1266 6 1254 1251 1257 22 1251 1257 1260 23 1308 1314 1317 2 1305 1299 1308 21 1302 1299 1305 28 1302 1299 1308 21 1296 1293 1299 22 1293 1299 1302 23 1293 1299 1305 23 1338 1344 1347 2 1332 1326 1335 27 1329 1326 1332 28 1329 1326 1335 27 1323 1320 1326 6 1323 1320 1338 21 1320 1326 1329 6 1320 1326 1332 6 1317 1314 1320 22 1314 1320 1323 23 1395 1401 1404 2 1389 1383 1392 4 1386 1383 1389 4 1386 1383 1392 4 1380 1374 1383 9 1377 1374 1380 4 1377 1374 1383 9 1374 1383 1386 9 1374 1383 1389 9 1374 1383 1392 9 1368 1362 1371 4 1365 1362 1368 4 1365 1362 1371 4 1359 1356 1362 9 1359 1356 1374 9 1356 1362 1365 9 1356 1362 1368 9 1356 1362 1371 9 1356 1374 1377 9 1356 1374 1380 9 1353 1350 1356 6 1353 1350 1395 21 1350 1356 1359 9 1347 1344 1350 22 1344 1350 1353 23 1452 1458 1461 2 1446 1440 1449 4 1443 1440 1446 4 1443 1440 1449 4 1437 1431 1440 9 1434 1431 1437 4 1434 1431 1440 9 1431 1440 1443 9 1431 1440 1446 9 1431 1440 1449 9 1425 1419 1428 4 1422 1419 1425 4 1422 1419 1428 4 1416 1413 1419 9 1416 1413 1431 9 1413 1419 1422 9 1413 1419 1425 9 1413 1419 1428 9 1413 1431 1434 9 1413 1431 1437 9 1410 1407 1413 6 1410 1407 1452 21 1407 1413 1416 9 1404 1401 1407 22 1401 1407 1410 23 1503 1497 1506 4 1500 1497 1503 4 1500 1497 1506 4 1494 1488 1497 9 1491 1488 1494 4 1491 1488 1497 9 1488 1497 1500 9 1488 1497 1503 9 1488 1497 1506 9 1482 1476 1485 4 1479 1476 1482 4 1479 1476 1485 4 1473 1470 1476 9 1473 1470 1488 9 1470 1476 1479 9 1470 1476 1482 9 1470 1476 1485 9 1470 1488 1491 9 1470 1488 1494 9 1467 1464 1470 6 1467 1464 1509 21 1464 1470 1473 9 1461 1458 1464 22 1458 1464 1467 23 1551 1557 1560 2 1548 1545 1551 21 1542 1536 1545 9 1539 1536 1542 4 1539 1536 1545 9 1536 1545 1548 6 1533 1527 1536 9 1530 1527 1533 4 1530 1527 1536 9 1527 1536 1539 9 1527 1536 1542 9 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1842 1848 22 1842 1848 1851 23 1902 1899 1905 38 1893 1899 1902 2 1893 1899 1905 2 1890 1884 1893 39 1887 1884 1890 4 1887 1884 1893 39 1881 1878 1884 6 1881 1878 1908 21 1878 1884 1887 9 1878 1884 1890 9 1875 1872 1878 22 1872 1878 1881 23 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 45 42 48 1 42 48 54 3 24 18 36 5 18 12 42 8 12 18 24 13 12 18 36 5 12 42 45 14 12 42 48 15 0 12 18 19 0 12 42 20 87 84 90 1 84 90 96 3 66 60 78 5 60 54 84 8 54 60 66 13 54 60 78 5 54 84 87 14 54 84 90 15 48 54 60 24 48 54 84 25 117 114 120 1 114 120 126 3 111 1671 1662 26 102 96 114 8 102 111 1671 26 96 102 111 29 96 114 117 14 96 114 120 15 90 96 102 24 90 96 114 25 147 144 150 1 144 150 153 3 144 150 180 3 141 1335 1326 26 132 126 144 8 132 141 1335 26 126 132 141 29 126 144 147 14 126 144 150 15 120 126 132 24 120 126 144 25 189 186 192 1 186 192 198 3 180 186 189 14 180 186 192 15 171 180 186 8 162 171 180 13 153 150 180 30 153 162 171 13 150 153 162 24 150 180 171 24 150 180 186 25 222 219 225 1 219 225 231 3 204 198 219 8 198 204 213 5 198 219 222 14 198 219 225 15 192 198 204 24 192 198 219 25 279 276 282 1 276 282 288 3 243 237 255 13 237 231 276 8 237 255 264 13 231 237 243 13 231 237 255 13 231 276 279 14 231 276 282 15 225 231 237 24 225 231 276 25 327 324 330 1 324 330 336 3 300 294 312 13 294 288 324 8 288 294 300 13 288 294 312 13 288 324 327 14 288 324 330 15 282 288 294 24 282 288 324 25 357 354 360 1 354 360 366 3 342 336 354 8 336 354 357 14 336 354 360 15 330 336 342 24 330 336 354 25 429 426 432 1 426 432 438 3 408 405 417 32 399 405 408 32 399 405 417 32 390 399 405 36 381 390 399 37 372 366 426 8 372 381 390 13 366 372 381 13 366 426 429 14 366 426 432 15 360 366 372 24 360 366 426 25 462 459 465 1 459 465 471 3 444 438 459 8 438 444 453 5 438 459 462 14 438 459 465 15 432 438 444 24 432 438 459 25 504 501 507 1 501 507 513 3 489 486 492 1 477 471 501 8 477 486 489 14 477 486 492 15 471 477 486 8 471 501 504 14 471 501 507 15 465 471 477 24 465 471 501 25 564 561 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1083 14 1035 1080 1086 15 1029 1035 1041 24 1029 1035 1080 25 1113 1110 1116 1 1110 1116 1122 3 1098 1092 1110 8 1092 1098 1107 29 1092 1110 1113 14 1092 1110 1116 15 1086 1092 1098 24 1086 1092 1110 25 1143 1140 1146 1 1140 1146 1152 3 1128 1122 1140 8 1122 1140 1143 14 1122 1140 1146 15 1116 1122 1128 24 1116 1122 1140 25 1185 1182 1188 1 1182 1188 1194 3 1164 1158 1176 5 1158 1152 1182 8 1152 1158 1164 13 1152 1158 1176 5 1152 1182 1185 14 1152 1182 1188 15 1146 1152 1158 24 1146 1152 1182 25 1248 1245 1251 1 1245 1251 1257 3 1227 1224 1233 47 1224 1233 1239 50 1218 1224 1227 47 1218 1224 1233 51 1212 1209 1239 41 1212 1218 1224 50 1209 1212 1218 41 1209 1239 1233 41 1200 1194 1245 8 1200 1209 1212 43 1200 1209 1239 43 1194 1200 1209 44 1194 1245 1248 14 1194 1245 1251 15 1188 1194 1200 24 1188 1194 1245 25 1290 1287 1293 1 1287 1293 1299 3 1269 1263 1281 5 1263 1257 1287 8 1257 1263 1269 13 1257 1263 1281 5 1257 1287 1290 14 1257 1287 1293 15 1251 1257 1263 24 1251 1257 1287 25 1311 1308 1314 1 1308 1314 1320 3 1299 1308 1311 14 1299 1308 1314 15 1293 1299 1308 25 1341 1338 1344 1 1338 1344 1350 3 1326 1320 1338 8 1320 1326 1335 29 1320 1338 1341 14 1320 1338 1344 15 1314 1320 1326 24 1314 1320 1338 25 1398 1395 1401 1 1395 1401 1407 3 1362 1356 1374 13 1356 1350 1395 8 1356 1374 1383 13 1350 1356 1362 13 1350 1356 1374 13 1350 1395 1398 14 1350 1395 1401 15 1344 1350 1356 24 1344 1350 1395 25 1455 1452 1458 1 1452 1458 1464 3 1419 1413 1431 13 1413 1407 1452 8 1413 1431 1440 13 1407 1413 1419 13 1407 1413 1431 13 1407 1452 1455 14 1407 1452 1458 15 1401 1407 1413 24 1401 1407 1452 25 1512 1509 1515 1 1509 1515 1518 3 1509 1515 1545 3 1476 1470 1488 13 1470 1464 1509 8 1470 1488 1497 13 1464 1470 1476 13 1464 1470 1488 13 1464 1509 1512 14 1464 1509 1515 15 1458 1464 1470 24 1458 1464 1509 25 1554 1551 1557 1 1551 1557 1563 3 1545 1551 1554 14 1545 1551 1557 15 1536 1545 1551 8 1527 1536 1545 13 1518 1515 1545 30 1518 1527 1536 13 1515 1518 1527 24 1515 1545 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1773 1779 15 1743 1749 1755 24 1743 1749 1773 25 1839 1836 1842 1 1836 1842 1848 3 1818 1815 1824 47 1815 1824 1830 50 1809 1815 1818 47 1809 1815 1824 51 1803 1800 1830 41 1803 1809 1815 50 1800 1803 1809 41 1800 1830 1824 41 1791 1785 1836 8 1791 1800 1803 43 1791 1800 1830 43 1785 1791 1800 44 1785 1836 1839 14 1785 1836 1842 15 1779 1785 1791 24 1779 1785 1836 25 1869 1866 1872 1 1866 1872 1878 3 1854 1848 1866 8 1848 1866 1869 14 1848 1866 1872 15 1842 1848 1854 24 1842 1848 1866 25 1911 1908 1914 45 1896 1893 1899 1 1884 1878 1908 8 1884 1893 1896 14 1884 1893 1899 15 1878 1884 1893 8 1878 1908 1911 46 1878 1908 1914 46 1872 1878 1884 24 1872 1878 1908 25 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 45 42 48 51 1 45 42 -48 51 2 42 48 54 57 3 33 24 18 36 8 30 24 18 36 8 27 24 18 36 8 24 18 36 39 9 21 18 12 42 8 21 18 24 27 8 21 18 24 30 8 21 18 24 33 8 21 18 36 39 9 15 12 18 21 8 15 12 18 24 8 15 12 18 36 8 15 12 42 45 3 15 12 42 48 3 12 18 24 27 8 12 18 24 30 8 12 18 24 33 8 12 18 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CT HC HC HC C O N H CT H1 CT H1 H1 S C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 S C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N H CT H1 CT H1 H1 S C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 S C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E 3 E E E S E M E M E M E 3 E E E M E M E M E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E S E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E S E M E M E M E 3 E E B E B E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E B E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E 3 E E E S E M E M E M E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E E M E M E M E 3 E E B E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E E E M E 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 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 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 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 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 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