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Showing structure for FDB008087 (Methyl 2E-hexenoate)
5364409 -OEChem-09042103453D 21 20 0 0 0 0 0 0 0999 V2000 -2.5774 0.8170 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -1.3891 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.2079 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 0.1847 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 0.3153 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -0.3565 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 0.4215 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -0.1914 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 0.4064 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 0.1898 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -1.2996 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -0.2159 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.2766 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 -0.0906 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 0.0237 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 1.4078 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -1.4389 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 1.5027 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.1404 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 1.3035 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 -0.2091 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 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 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 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 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5364409 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 10 2 15 13 6 12 16 14 7 4 11 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 17 0.15 18 0.15 2 -0.57 4 0.14 6 -0.29 7 -0.14 8 0.71 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051DAB900000001 > <PUBCHEM_MMFF94_ENERGY> 7.3185 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18259985972439454076 12932764 1 17677035919514731512 14325111 11 18408323298219728722 177051 138 10879993558115622380 18342897 14 13623530151713794550 190213 19 17603589612194431380 20201158 50 17632864109553161894 20211469 26 11312055435183891929 20279233 1 17704074001722217174 20645477 70 17775291504526108782 20711985 327 13470692568244360538 21119208 17 18334860506793821748 21293036 1 18344144786872854740 22485316 2 17132111342861063638 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 7.71 0.9 0.72 2.39 0.17 -0.01 -1.21 1.52 -0.45 0.01 0.23 -0.01 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.186 > <PUBCHEM_SHAPE_VOLUME> 110.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008087 (Methyl 2E-hexenoate)