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Showing structure for FDB003282 (2-Butenoic acid)
19499 -OEChem-10171923023D 12 11 0 0 0 0 0 0 0999 V2000 2.0046 0.9556 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.2284 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 -0.3347 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -0.0380 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.4150 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.2805 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -0.1726 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -0.1729 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.5387 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.6105 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 3 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19499 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 11 0.15 12 0.5 2 -0.57 3 -0.29 4 0.14 5 -0.14 6 0.71 7 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 4 hydrophobe 3 1 2 6 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00004C2B00000001 > <PUBCHEM_MMFF94_ENERGY> 6.3892 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222934981040815587 14390081 3 18273212040686103465 20096714 4 18342176721262595816 21040471 1 18338516464244102726 23552449 11 18188196603198550010 24536 1 18337659845922890497 29004967 10 18187089463793141745 5460574 1 9295293841602344769 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 3.34 0.97 0.58 1.53 0.11 0 -0.3 0 -0.47 0 0.06 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 203.591 > <PUBCHEM_SHAPE_VOLUME> 71.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003282 (2-Butenoic acid)