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Showing structure for BMDB0064076 (Threonylhydroxyproline)
140079421 -OEChem-12272223473D 32 32 0 1 0 0 0 0 0999 V2000 2.5566 2.9475 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.6458 -1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -2.5274 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.9577 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -1.2898 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.1318 -0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -0.0578 -1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.5263 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7144 0.6067 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 1.6559 0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5901 1.5149 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -0.4738 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.4001 -0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9003 -1.4602 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 0.2801 0.8244 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5586 1.4020 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -1.0910 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.3077 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 1.0137 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 1.4425 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.7224 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 2.1860 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 1.4425 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.2462 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.9429 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 0.1335 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 0.4697 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 1.3988 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 1.2688 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 2.3797 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -3.1507 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -1.0438 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 140079421 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 13 59 26 50 47 27 15 55 33 20 41 35 6 52 57 4 45 36 17 53 51 32 49 56 54 29 24 37 16 7 9 25 39 21 5 30 3 46 12 58 22 14 23 31 19 42 38 11 34 43 48 28 44 18 8 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.28 11 0.3 12 0.57 13 0.33 14 0.66 15 0.28 2 -0.57 25 0.4 26 0.36 27 0.36 3 -0.65 31 0.5 32 0.4 4 -0.68 5 -0.57 6 -0.66 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 3 3 5 14 anion 5 6 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 0859713D00000001 > <PUBCHEM_MMFF94_ENERGY> 34.6123 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.884 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 16954264173063678401 107287 299 17967820474120613132 10980938 120 18410577296692757048 11086676 242 18196095447603890520 12202030 40 16660637423659705467 12251169 10 18339369561055993011 12491281 212 17986119719209205372 12932764 1 18113622261652170983 13172582 1 18200871760363852967 15775835 57 18130517413117324025 16945 1 18410851075351798116 17357990 137 17988369173759393187 17841504 4 18335143038031858843 18186145 218 18267025144955303244 19049666 15 17604979330662837205 201361 129 18339652221201350432 20279233 1 17313097553794122967 20339313 130 18199478657925903054 20539784 86 18260838089450395392 20645477 70 18334842906012919111 20715346 28 17748821912885006727 21041028 32 18120943802212805512 21524375 3 18053376892951899932 21730867 7 18041000652208173834 23236772 104 17983575492257128741 23419403 2 14210324032822858866 23557571 272 13901608784604396365 25 1 18336557122113543740 2748010 2 17676198053078873031 31174 14 18333741212557366169 4175511 71 18197220248046376636 6049 1 17603587378980340381 7364860 26 18411971469226553270 74978 22 18341326730197325295 7615 1 17988911272021327357 81228 2 17183038273428483416 88987 49 16343693340182670717 > <PUBCHEM_SHAPE_MULTIPOLES> 289.96 5.45 2.33 1.26 3.4 0.55 -0.04 0.74 -0.95 -2.18 -0.34 0.68 -0.3 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 587.765 > <PUBCHEM_SHAPE_VOLUME> 169.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064076 (Threonylhydroxyproline)
