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Showing structure for CHEM006214: S-ISOPROPYL 3-METHYLBUT-2-ENETHIOATE
118658 -OEChem-09042104313D 24 23 0 0 0 0 0 0 0999 V2000 1.3546 1.0062 -0.5113 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -1.2407 -0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -0.1546 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.5490 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.7304 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 0.1610 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.0460 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 0.6935 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 1.0368 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 -1.2748 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.9699 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -0.1529 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 0.9446 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 1.3766 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -1.3923 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -1.3336 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 0.0553 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 1.7547 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 1.0113 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 2.0829 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 0.6858 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -1.9760 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -1.4126 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -1.5674 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 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 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118658 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 9 29 18 16 19 14 26 11 2 7 17 8 10 13 20 6 5 21 23 15 4 22 30 3 25 24 12 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.37 10 0.14 18 0.15 2 -0.57 3 0.23 6 -0.28 7 0.7 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 3 4 5 hydrophobe 3 6 9 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001CF8200000001 > <PUBCHEM_MMFF94_ENERGY> 16.3848 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18336267859828096036 10857977 72 17988921201885261377 11062470 55 17967253087418651621 12251169 10 18334018293692907641 124424 183 16200154270493093574 12932764 1 17894627050100762493 14144814 61 18335137596186890899 14325111 11 18342460347965115916 14390081 3 16845291601425629513 14993402 34 18409164437199075734 15775835 57 18408888433915864912 190213 19 18408884053339275812 20645464 45 16486981708536296063 20645477 70 17023726945076761555 20828058 21 17989210373480387404 22485316 2 17385718097521734648 23235685 24 18131068225492796580 3248919 1 18272366464725438965 581208 293 17095519613110674058 > <PUBCHEM_SHAPE_MULTIPOLES> 203.78 6.79 1.26 0.9 0.44 0.13 -0.16 -0.72 -1.03 -0.42 0.02 0.25 0.13 -0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 366.497 > <PUBCHEM_SHAPE_VOLUME> 132.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006214: S-ISOPROPYL 3-METHYLBUT-2-ENETHIOATE
