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Showing structure for FDB001326 (Ethyl isovalerate)
7945 -OEChem-09042102353D 23 22 0 0 0 0 0 0 0999 V2000 -1.1458 -0.1573 -0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 1.8218 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -0.5055 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 0.2775 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.3376 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -1.7857 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 0.7619 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 0.1807 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -0.9311 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -0.7794 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -0.3257 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 1.1608 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 0.5595 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -0.1959 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 1.2855 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.5800 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -2.3797 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -2.4061 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 0.3029 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 1.1186 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -0.7054 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -1.0776 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -1.8797 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 7 2 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 3 10 1 0 0 0 0 4 7 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 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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> 7945 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 5 3 13 4 15 6 2 14 16 12 11 8 7 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 4 0.06 7 0.66 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 3 3 5 6 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> 00001F0900000001 > <PUBCHEM_MMFF94_ENERGY> 6.2672 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18342168977399592561 14390081 3 10519983747224909527 20201158 50 18040436598617378539 20651381 22 17632290198521220177 20653085 51 10087628347121255575 20653091 64 18199198449916896545 20711978 78 17987226725581235126 21028194 46 10159694707488017551 23552333 60 17822019717587038684 23552423 10 18042415633468388847 23552449 11 18271527606183906561 29004967 10 18408041809872774001 3248919 1 17676496051000291493 528862 383 18044651142714148668 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 4.39 1.48 0.89 2.95 0.14 -0.06 1.35 0.85 -0.21 0.18 -0.37 -0.09 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 316.139 > <PUBCHEM_SHAPE_VOLUME> 111.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001326 (Ethyl isovalerate)