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Showing structure for T3D4224: Glycidol
11164 -OEChem-10201908443D 11 11 0 1 0 0 0 0 0999 V2000 -1.1837 0.8047 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1912 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.0723 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5991 -0.5517 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.3719 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 0.0290 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.1880 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.7340 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.0252 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.4540 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.1558 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11164 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 2 5 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.3 11 0.4 2 -0.68 3 -0.05 4 -0.05 5 0.38 6 0.1 7 0.1 8 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002B9C00000003 > <PUBCHEM_MMFF94_ENERGY> 6.2364 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9078849462767917011 20096714 4 18188493454068418292 21015797 1 10879120558709904939 24536 1 17346038853184417266 29004967 10 17275392026943540643 5460574 1 9655582906813466138 5943 1 11404118201192376947 > <PUBCHEM_SHAPE_MULTIPOLES> 91.16 2.3 0.78 0.67 0.73 0.01 0.01 -0.01 0.02 -0.18 -0.04 0 -0.02 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 165.653 > <PUBCHEM_SHAPE_VOLUME> 59.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4224: Glycidol