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Showing structure for FDB008201 (2-Methylpentanal)
31245 -OEChem-09042103523D 19 18 0 1 0 0 0 0 0999 V2000 1.8498 -1.6433 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 0.7211 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 0.5096 -0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6390 -0.4721 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 1.7547 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -0.2058 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -0.6641 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 0.8937 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 1.6227 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 0.3102 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.3710 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -0.6790 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 2.6218 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 1.9931 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.6061 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -1.0688 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 0.6655 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -0.0224 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.5931 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31245 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 17 21 2 11 19 12 16 5 18 6 14 10 4 15 20 3 13 7 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 19 0.06 3 0.06 7 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 5 hydrophobe 1 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00007A0D00000001 > <PUBCHEM_MMFF94_ENERGY> 2.7127 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18128255782239536273 20711978 78 18340757195853252557 21040471 1 17833269001471356156 23552333 60 18272939340221830329 23552423 10 18407760335228346735 23552449 11 18188477030118623481 29004967 10 18187364367517440169 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.59 1.56 0.66 2.94 0.05 0.01 0.34 0.12 -1.34 -0.02 0 0 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.554 > <PUBCHEM_SHAPE_VOLUME> 91.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008201 (2-Methylpentanal)