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Showing structure for CHEM005776: FURFURYL ALCOHOL
7361 -OEChem-09042100593D 13 13 0 0 0 0 0 0 0999 V2000 -0.2236 1.0026 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.3228 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -0.2636 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.4114 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.1624 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.3994 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.9113 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.4614 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -0.0290 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -2.2340 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.7595 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 1.8465 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 0.1959 0.3143 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 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7361 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.28 10 0.15 11 0.15 12 0.15 13 0.4 2 -0.68 3 -0.04 4 0.46 5 -0.15 6 -0.15 7 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 2 donor 5 1 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001CC100000001 > <PUBCHEM_MMFF94_ENERGY> 2.174 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18337950211355329579 16714656 1 18409175402113510103 20096714 4 18267870471237275095 21040471 1 18191595150742917565 23552423 10 18114472162565742222 29004967 10 18338526321114997371 369184 2 18261664935153081946 5460574 1 8935003659145884030 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 2.76 1.11 0.67 1.19 0.02 0 -0.18 -0.33 -0.33 0.01 0.1 0.01 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.665 > <PUBCHEM_SHAPE_VOLUME> 78.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005776: FURFURYL ALCOHOL