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Showing structure for CHEM025004: 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
131751119 -OEChem-09042103203D 42 42 0 1 0 0 0 0 0999 V2000 2.2994 0.9163 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 2.2911 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 -1.4129 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 0.6086 -1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -0.4770 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8459 -0.9752 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -1.1414 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -0.2511 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.0894 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6701 -0.7800 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -0.0274 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.5271 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 1.1808 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 0.2761 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 -0.1854 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -0.2268 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 0.6628 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2237 0.1581 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -0.5886 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -2.0548 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -0.8077 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -1.3423 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.0937 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 0.8253 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.3815 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -0.1194 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -1.8498 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -0.6740 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 1.0406 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -0.1182 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 -1.5828 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -0.4784 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 0.2035 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 1.3356 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 -0.1567 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 -1.2324 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 1.7069 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0789 0.6416 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1384 0.1954 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4363 -0.8748 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0764 0.7775 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -1.5233 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751119 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 78 3 75 74 2 29 79 38 7 80 89 21 18 45 37 48 73 67 12 6 60 4 64 83 25 42 16 54 14 57 61 9 72 44 52 39 49 47 22 41 53 5 88 43 66 90 19 35 70 85 40 87 10 32 68 23 55 27 65 11 24 33 56 31 20 34 76 36 71 8 46 63 58 15 13 28 86 59 26 81 17 62 69 77 50 82 30 84 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 13 0.66 16 0.66 2 -0.57 3 -0.65 4 -0.57 42 0.5 5 0.28 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 anion 3 3 4 16 anion 5 1 5 7 9 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5CCF00000001 > <PUBCHEM_MMFF94_ENERGY> 8.7834 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.868 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 15985113963991957439 106641 1 12757155692589561047 13073987 5 8430331133807076775 13533116 47 17241034414858679163 13685833 64 10879993566884807579 13885169 127 11095893662200533115 14123256 10 16558749010520303863 14251752 14 17775564235001807319 14251764 18 18343022169149104121 14251764 46 17385442116050990090 14933364 13 18334858321029981777 15183329 4 18343866598237105457 15716309 27 10809343347846458153 17834076 25 17458063759559228867 18335252 114 18413101767201350381 20281389 69 18186515497602209289 20621476 8 18412542090286879855 20735858 18 10953457431989163865 21095086 128 17632572761232602023 21130983 4 17312823775625601623 21315759 40 17203891855927077511 21315763 28 18342455933588048609 220451 1 16877655782213968267 221357 26 18411981347366906680 22224240 67 14706928454270924329 23035841 295 14620792713630565895 23521765 1 18341892983587206475 246663 6 15697998549035116135 29717793 49 17632581556449872044 335352 9 18412831274825170302 33684 2 18413387618237928634 3545911 37 18186519904164724147 4073 2 18040720315904823099 4325135 7 18131349696680851285 4340502 62 9943806673374779020 5283156 175 16988846055978080911 54446538 1 18272371958047022721 59682541 35 14851612090169901017 59755656 215 17060064722016437854 59755656 520 18113332029628281011 8209 1 18273213089275029171 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 24.32 1.28 0.81 44.66 0.43 0.07 3.1 5.94 -2.01 0 -0.36 0.03 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.886 > <PUBCHEM_SHAPE_VOLUME> 210.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025004: 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
