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Showing structure for FDB009610 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)
71586811 -OEChem-03262312293D 20 22 0 1 0 0 0 0 0999 V2000 -0.7871 -1.3513 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -1.3008 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 1.5148 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9981 0.7609 0.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6645 1.6893 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 0.7004 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.6995 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.6888 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 1.2752 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.4917 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 0.4870 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.8954 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 2.3445 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 1.1080 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.6253 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 1.2625 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 2.3515 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -2.5673 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 0.9539 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -1.5046 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71586811 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 0.1 15 0.1 16 0.1 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 3 -0.07 4 -0.1 5 -0.2 6 -0.03 7 0.72 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 6 8 9 10 11 12 rings 7 1 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 2 > <PUBCHEM_CONFORMER_ID> 044453FB00000001 > <PUBCHEM_MMFF94_ENERGY> 37.7115 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.234 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18408888425267797884 12138202 97 17969489412586560573 12423570 1 18047457113446646609 12897270 3 18409728469320796540 12932764 1 17968947361949087592 14325111 11 18411138017785037544 15775835 57 18262527983045727924 161256 15 18340484581409936424 16945 1 18337956799914237160 17844478 74 18260561025579034721 19973954 147 18411420570666540756 20201158 50 18412260618824583543 21501502 16 18410295787382564872 2334 1 18411136930831017184 23552423 10 18333735701866275570 23559900 14 18054510193768077134 241688 4 18335703827595839193 25 1 17542497241615455629 2748010 2 18411980230611657956 369184 2 18337954493432474672 5084963 1 18411702088550720008 528886 8 18268144258307104016 8809292 202 18334865986898226650 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 4.27 1.87 0.69 0.66 0.03 -0.04 -0.68 -0.15 -0.44 -0.1 -0.09 0.13 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 517.345 > <PUBCHEM_SHAPE_VOLUME> 126.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009610 (2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone)