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Showing structure for CHEM004119: 1,2-Butylene oxide
7834 -OEChem-10091907283D 13 13 0 1 0 0 0 0 0999 V2000 1.5133 0.5284 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 0.1166 0.5042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2059 -0.8716 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 0.5957 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -0.3691 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 0.1545 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -1.5197 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -1.3077 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.7220 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 1.5796 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -1.3557 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 -0.4955 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 0.0041 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7834 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.3 2 -0.05 3 -0.05 4 0.09 6 0.1 7 0.1 8 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 5 hydrophobe > <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> 00001E9A00000002 > <PUBCHEM_MMFF94_ENERGY> 2.7017 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8142077671936792347 20096714 4 18334857237949325340 21015797 1 8646181741638594920 24536 1 18339066095561993901 29004967 10 18341897402369926531 5460574 1 8862948277258674161 5943 1 11811446096264098560 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 2.39 0.91 0.67 0.8 0.08 0.03 0.32 -0.13 -0.11 -0.04 0.01 0 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 174.142 > <PUBCHEM_SHAPE_VOLUME> 64.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004119: 1,2-Butylene oxide