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Showing structure for FDB022718 (2-Ketohexanoic acid)
159664 -OEChem-09032120103D 19 18 0 0 0 0 0 0 0999 V2000 -0.8267 1.5848 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 0.5814 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -1.5356 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.2888 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -0.6191 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -0.5249 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 0.1876 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 0.3629 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -0.3259 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 0.9298 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 0.9574 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -1.2671 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -1.2713 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -1.1576 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -1.1638 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 0.8212 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 0.8298 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 -0.4814 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 0.1661 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 159664 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 7 12 9 14 6 11 16 4 2 8 15 3 5 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.57 19 0.5 2 -0.65 3 -0.57 6 0.06 8 0.51 9 0.72 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 hydrophobe 3 2 3 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00026FB000000001 > <PUBCHEM_MMFF94_ENERGY> 5.1747 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.441 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18342448283459951866 11062470 55 17676206866346301012 12897270 3 18410572877266238078 12932764 1 17458051669078487028 14325111 11 18410855452013084806 20201158 50 18272933808393720990 20871998 184 18202005468674584559 23552423 10 18187646963248331070 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 6.16 1.17 0.58 4.27 0.02 0 -0.27 0.09 -0.65 -0.01 0.07 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 312.967 > <PUBCHEM_SHAPE_VOLUME> 104.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022718 (2-Ketohexanoic acid)