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Showing structure for CHEM019409: 5-Cyclohexadecen-1-one
162268 -OEChem-10091914083D 45 45 0 0 0 0 0 0 0999 V2000 -2.8900 1.6869 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.2532 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -2.7743 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -2.1841 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -1.9213 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 -1.6951 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -1.4289 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -0.8652 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -0.8262 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.4378 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 0.3385 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 1.9747 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.3885 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 2.5741 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 3.0834 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 1.4814 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 1.9831 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.0814 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -3.6692 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 -3.6614 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.2299 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -2.6223 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -1.3418 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -1.0641 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -2.5190 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -1.1123 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -2.5629 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.2683 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.6991 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -0.6414 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -1.4747 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -1.6189 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -0.4959 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.9565 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 0.2341 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.0298 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 0.7120 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 1.1630 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 2.7347 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 1.8286 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 3.4099 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 3.5823 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 3.8436 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 1.8930 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.5683 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 3 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162268 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.06 11 0.14 12 0.06 13 0.45 15 0.14 16 -0.29 17 -0.29 44 0.15 45 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000279DC00000001 > <PUBCHEM_MMFF94_ENERGY> 7.7491 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18266455399936124231 10616163 171 18337675208989422136 10708813 3 18411422808170454728 10730089 88 17914079528853593342 10759866 29 18040440997180548982 12038231 1 17617940231812399974 12539773 59 17559102182345353477 12553582 1 18338238150416569672 12596599 1 17916882213424133150 12838862 33 18266156448653271876 13122387 1 18194118512701314966 1420 336 18194402414434839570 14251705 54 18264490576809597000 14251745 187 17620754315959880648 14251757 5 18265638588047226942 14765038 42 18127155145177601712 14931854 50 18265894837915669126 20621476 7 18266190593885699619 20905425 154 17764594608838134190 21141583 151 18343024406442060136 21249577 28 18408885139881573124 21634736 98 18337677537294375868 3014063 31 17690276432000303871 44154327 71 18123192299106683513 58250162 1 18267008634910639272 6438718 38 18131632322302927406 7064713 232 18127683838455558736 7832392 63 18195525016134268838 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 6.53 4.41 0.93 1.15 0.35 -0.05 0.04 0.15 -0.07 -0.17 -0.11 -0.02 -0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.573 > <PUBCHEM_SHAPE_VOLUME> 210.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019409: 5-Cyclohexadecen-1-one
