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Showing structure for CDB000696 (1-Butanol-3-methyl acetate)
31276 -OEChem-09042103473D 23 22 0 0 0 0 0 0 0999 V2000 -1.2060 -0.6124 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.4034 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.3644 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -0.9706 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 0.0624 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.6446 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 0.3116 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.1841 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.6585 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -1.1791 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.7084 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -1.5382 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.6167 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 0.7651 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 0.9458 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.5572 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.2080 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 1.2019 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 0.6265 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -0.3802 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -1.3542 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -1.2009 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 -0.0137 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31276 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 11 10 9 8 4 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 5 0.28 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 3 3 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00007A2C00000001 > <PUBCHEM_MMFF94_ENERGY> 8.1889 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411132554491444785 11062470 55 16009028397604084727 12162725 195 18113338600210117380 12932741 1 17346321526557288830 12932764 1 17847059969480584023 14325111 11 18411982433861380391 14390081 3 18130783438821994121 170605 34 17531821258914101028 21028194 46 18272652329037679446 23552423 10 18191028902313031343 3248919 1 18113618975738549243 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 6.11 1.04 0.96 2.38 0.14 -0.1 0.27 -0.19 0.25 0.05 -0.98 0.14 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 315.005 > <PUBCHEM_SHAPE_VOLUME> 111.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000696 (1-Butanol-3-methyl acetate)