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Showing structure for CHEM017714: 4-Methyl-3-heptanol
26989 -OEChem-10091912483D 27 26 0 1 0 0 0 0 0999 V2000 -0.6338 0.0957 -1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.5670 0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8359 -0.3636 -0.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4469 0.6162 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -0.4787 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 2.0042 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -0.7495 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -1.0659 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -0.6254 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 0.1826 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -1.3736 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 1.0572 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 1.2871 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -1.1196 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 0.4923 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 2.4403 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 2.6454 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.0438 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.4210 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -1.2139 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -2.0338 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -1.2180 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -0.3984 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -1.6114 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 0.0080 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -0.1910 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -0.5436 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 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 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 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 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 26989 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 50 19 42 11 36 32 18 54 46 16 37 21 20 5 51 30 52 8 38 23 10 4 44 3 41 48 6 27 39 40 49 2 28 13 43 12 14 34 9 53 35 33 31 47 15 25 22 45 29 26 24 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 27 0.4 3 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 6 hydrophobe 1 8 hydrophobe 1 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000696D00000001 > <PUBCHEM_MMFF94_ENERGY> 7.7887 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 16298379171572253418 12932764 1 17346022399771393842 14128692 85 17313959643724523611 14390081 3 11527680669271337163 20201158 50 18259701198717338026 20711983 138 18335976493510080458 20711985 344 18190722159869651657 20871998 184 17917429761814942996 21040471 1 15338293379436028925 21061003 4 18411696616830865920 21293036 1 12324246087223290747 23211744 25 13046217338118063813 23211744 41 12247418807691605259 25610 137 18335709389963518256 29004967 10 18337666537381795561 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 4.52 1.43 1.12 2.84 0.76 -0.39 -2.31 0.87 -0.35 0.33 -0.57 -0.09 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.389 > <PUBCHEM_SHAPE_VOLUME> 118.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017714: 4-Methyl-3-heptanol
