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Showing structure for FDB008366 (2-Ethylbutyl acetate)
61448 -OEChem-09042103583D 26 25 0 0 0 0 0 0 0999 V2000 -1.2188 -0.0809 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 0.9915 0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.2375 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.0519 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -1.2909 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 0.6422 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 0.8022 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -1.9081 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.1925 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -0.6379 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.5148 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 2.1203 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 0.8519 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -1.5360 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -1.7870 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 1.7154 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 0.4503 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 0.9521 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -0.2120 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 1.4974 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -1.7558 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -1.4932 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -2.9879 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -1.6989 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -0.3971 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 -0.4159 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 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 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 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 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61448 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 66 54 70 25 60 32 69 37 27 46 23 2 65 50 55 13 38 49 5 10 45 57 71 58 40 42 63 68 24 47 36 18 67 61 33 20 6 15 53 17 41 14 52 43 64 21 44 16 59 30 34 39 31 35 26 7 62 22 29 51 11 3 8 4 28 9 12 56 19 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 2 -0.57 6 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 7 hydrophobe 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000F00800000001 > <PUBCHEM_MMFF94_ENERGY> 8.4526 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17749388191549053508 10857977 72 16415469468055180035 11062470 55 15574705919706334661 12932764 1 18263089825045202149 14251717 144 18334286548739357666 14325111 11 18343867744571600876 14390081 3 18131914875005225113 15775835 57 18343026575168598521 170605 34 18342740740900127404 19021347 11 18407755945819346922 20201158 50 18040151825052621091 20279233 1 17167582683179202267 20645464 45 16443067201264595721 20645477 70 18336255739958290911 20653091 64 18266456512517075418 23235685 24 18260828237053874628 23552333 60 18270683060878438226 23552423 10 18337110051575642071 3248919 1 16660371350662402629 366044 4 18339079397713883206 528862 383 18261100851471031066 581208 293 18260823804568419398 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 5.83 1.52 0.89 2.08 0.76 0.08 -1.14 -0.62 -0.93 0.35 0.15 0.12 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.846 > <PUBCHEM_SHAPE_VOLUME> 124.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008366 (2-Ethylbutyl acetate)