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Showing structure for CHEM027882: (1R,2R)-Isocitric acid
439238 -OEChem-09042105363D 21 20 0 1 0 0 0 0 0999 V2000 1.5142 0.9823 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 2.3276 -1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -0.8449 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 1.6789 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.7255 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.1011 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.9798 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.2715 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4641 0.6223 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5778 -0.9645 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 1.4746 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -0.5287 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -1.2126 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 0.0813 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 1.4875 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -1.8661 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.8387 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 0.2129 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 3.1172 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -1.5810 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.8826 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439238 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 36 34 30 44 9 17 2 27 32 43 8 25 11 37 42 39 13 10 31 14 21 28 22 3 40 33 38 23 35 19 5 26 4 29 6 41 16 18 12 20 7 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 0.06 11 0.66 12 0.66 13 0.66 18 0.4 19 0.5 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.65 6 -0.57 7 -0.57 8 0.06 9 0.34 > <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 5 acceptor 1 6 acceptor 1 7 acceptor 3 2 4 11 anion 3 3 6 12 anion 3 5 7 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006B3C600000001 > <PUBCHEM_MMFF94_ENERGY> 14.9933 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.008 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17036967023606365861 10353120 184 18260555549490606747 12423570 1 14374985102833174701 12524768 44 18127692836190633638 12716758 59 17981325595193174286 16945 1 18194131715372903484 20711978 78 17346594222694699384 20711983 138 18408036334063992707 20711985 344 18262785285988694713 21501502 16 18342737420932930408 23552423 10 18260834838202213852 23559900 14 17982162320075866594 241688 4 18335139790952382001 2748010 2 18338508741977352677 81228 2 18409445852157338625 > <PUBCHEM_SHAPE_MULTIPOLES> 226.45 4.01 2.02 1.19 1.09 0.82 -0.08 -2.33 0.03 -1.11 -0.04 0.13 0.07 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 448.35 > <PUBCHEM_SHAPE_VOLUME> 132.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027882: (1R,2R)-Isocitric acid