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Showing structure for FDB008077 (5-Methyl-delta-valerolactone)
13204 -OEChem-09232115493D 18 18 0 1 0 0 0 0 0999 V2000 -0.0483 -1.0208 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.1091 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 1.1277 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -0.2412 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2064 1.7966 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.9406 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -1.0161 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -0.4778 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 1.7733 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 1.0198 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -0.1400 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 2.7702 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 2.0018 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 0.9309 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.3523 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 -1.2029 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -1.9970 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -0.4766 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 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 M END > <PUBCHEM_COMPOUND_CID> 13204 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 4 0.28 6 0.06 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 1 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000339400000002 > <PUBCHEM_MMFF94_ENERGY> 10.0566 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11209879503241991321 16714656 1 18120943793348434332 18185500 45 17982447401853778551 21040471 1 17113538671232722417 23552423 10 18187653440396876878 241688 4 18408886200527713353 29004967 10 18263362658442127299 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 2.64 1.7 0.67 0.82 0.45 -0.03 -1.09 -0.01 -0.32 0.17 -0.02 0.06 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 299.071 > <PUBCHEM_SHAPE_VOLUME> 92 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008077 (5-Methyl-delta-valerolactone)