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Showing structure for CHEM028437: (1R,2S)-Isocitric acid
5318532 -OEChem-09032120103D 21 20 0 1 0 0 0 0 0999 V2000 -0.4835 -0.3308 1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 1.5056 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.7198 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 2.5000 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -0.2521 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -1.0646 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.1582 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 0.3687 -0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4193 -0.7514 0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5927 0.8049 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 1.5731 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.1721 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -0.3033 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 0.0330 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -1.6431 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 1.6449 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 1.1477 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 0.4450 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 2.2819 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -2.0010 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -0.9772 0.5776 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> 5318532 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 2 26 41 19 9 46 39 37 29 34 25 38 24 22 13 28 27 16 42 36 32 31 44 5 40 30 35 15 23 12 43 7 20 3 18 14 45 6 11 4 21 10 17 8 > <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> 0051278400000001 > <PUBCHEM_MMFF94_ENERGY> 14.7746 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.008 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 17822008752619895527 10702982 57 17533206471254853181 12138202 97 18265321824985806604 12423570 1 15435893513013190344 12716758 59 18195242213769485876 13024252 1 17095533876259285497 14713566 1 18191569874828991904 16945 1 18189621535876806037 19837323 101 18055068766073306345 20871998 184 18342181029151593828 21296965 67 18335703904978940955 369184 2 16343705400329479378 6333449 129 18340201886741628460 81228 2 18335991882383364984 > <PUBCHEM_SHAPE_MULTIPOLES> 226.45 4 1.96 1.19 2.83 1 0.15 -1.7 -0.03 -1.11 -0.24 -0.25 -0.19 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 448.184 > <PUBCHEM_SHAPE_VOLUME> 133.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028437: (1R,2S)-Isocitric acid