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Showing structure for BMDB0003671 (2-Heptanone)
8051 -OEChem-09032120433D 22 21 0 0 0 0 0 0 0999 V2000 -2.2820 -1.2917 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 0.4676 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.2792 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -0.5060 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.6658 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 0.2300 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0617 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.7753 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 1.1001 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 1.1319 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.9383 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -0.9292 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.1541 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -1.1544 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.2741 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 1.3360 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 0.8615 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 -0.4849 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.8654 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 1.3739 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 1.4256 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 0.1256 0.0662 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 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8051 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 8 24 4 40 13 22 5 39 21 34 31 17 2 26 15 27 30 9 16 38 12 11 6 7 10 29 36 25 19 32 14 3 18 37 35 23 20 28 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 5 0.06 7 0.45 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 6 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001F7300000001 > <PUBCHEM_MMFF94_ENERGY> 0.0115 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18413389821698381328 12932764 1 17240751900299324380 14325111 11 18410855469034652974 20719005 15 18410575084953190283 23402539 116 18131343091042593397 3248919 1 17131844169682349764 5460574 1 9367345938050446356 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 7.01 0.97 0.61 3.01 0.14 0 -0.58 -0.22 -0.48 0 0.03 -0.02 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 281.053 > <PUBCHEM_SHAPE_VOLUME> 104.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003671 (2-Heptanone)