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Showing structure for FDB008174 (4-Methyl-2-pentanone)
7909 -OEChem-09032120333D 19 18 0 0 0 0 0 0 0999 V2000 -1.4684 -0.9422 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -0.1090 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 0.7975 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.1623 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 0.7334 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 0.0530 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.6296 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -0.6304 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.5604 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.3186 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -1.7806 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -0.6944 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -1.8341 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 0.1025 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 1.2685 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 1.4735 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.6548 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 0.0319 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 0.6106 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7909 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 3 0.06 6 0.45 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 3 2 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001EE500000001 > <PUBCHEM_MMFF94_ENERGY> 5.2941 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 17917991702308787472 16714656 1 18060146422444689981 18185500 45 18410284826494098206 20096714 4 18412829092148106524 21040471 1 17632016330126782549 23235685 24 17749116616345313832 23552333 60 18336828580846484832 24536 1 17346585379051036388 29004967 10 17313109635168056328 5460574 1 9223232927280546349 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.41 1.14 0.87 0.18 0.2 0.01 -0.59 0.34 -0.36 0.1 0.22 0.15 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 246.485 > <PUBCHEM_SHAPE_VOLUME> 90.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008174 (4-Methyl-2-pentanone)