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Showing structure for CHEM024355: 2-Methyl-4-pentenal
521355 -OEChem-09042102483D 17 16 0 1 0 0 0 0 0999 V2000 -2.1454 -0.8635 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 0.6172 -0.5646 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7710 0.1813 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 1.5101 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -0.5944 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -0.6200 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -0.2307 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 1.1915 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -0.4318 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.0732 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.9739 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 2.3813 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 1.8745 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -1.2413 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.5798 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.8589 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.7138 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 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 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 521355 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 20 30 27 29 24 3 25 15 26 10 2 28 31 4 19 17 23 22 16 6 7 14 12 18 11 21 5 13 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 14 0.06 15 0.15 16 0.15 17 0.15 2 0.06 3 0.14 5 0.45 6 -0.29 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 4 hydrophobe 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0007F48B00000001 > <PUBCHEM_MMFF94_ENERGY> 5.3593 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272076245132055618 20096714 4 11959733763210542598 21040471 1 17765170374900256397 23552333 60 17896340153614940525 23552449 11 18055354892821131083 24536 1 18270115691440670468 29004967 10 18409729594623320562 5943 1 11092233155029367125 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.05 1.2 0.98 1.36 0.41 -0.1 -0.81 0.86 -0.5 0.21 0 0.03 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 249.112 > <PUBCHEM_SHAPE_VOLUME> 88.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024355: 2-Methyl-4-pentenal