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Showing structure for FDB022224 (Methylglutaric acid)
12284 -OEChem-09232116053D 20 19 0 0 0 0 0 0 0999 V2000 0.9636 1.9164 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 0.9813 -0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 0.6020 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -0.0137 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -1.2786 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.1819 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -0.7352 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -2.1833 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 0.7963 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 0.0966 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -1.9053 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.3838 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.6357 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -0.1243 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -1.5650 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -2.5785 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.6496 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -3.0369 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 2.5383 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.5127 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 17 18 13 6 21 20 10 22 9 4 19 7 16 8 11 2 12 3 15 14 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 10 0.66 19 0.5 2 -0.65 20 0.5 3 -0.57 4 -0.57 6 0.06 7 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00002FFC00000001 > <PUBCHEM_MMFF94_ENERGY> 10.0451 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.64 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 17968663696766078151 15775835 57 18335980981777414693 21028194 46 18337389460435654642 21040471 1 18268981154333580858 23235685 24 18413389864579489201 5084963 1 18129095800195268023 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 3.32 1.83 0.96 0.9 0.44 0.15 -1.13 -0.24 -0.91 -0.37 0.29 0.04 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 345.53 > <PUBCHEM_SHAPE_VOLUME> 112 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022224 (Methylglutaric acid)