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Showing structure for CHEM024647: beta-Pyrufuran
159238 -OEChem-03232318493D 34 36 0 0 0 0 0 0 0999 V2000 1.2296 -1.7156 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 2.5712 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -2.9195 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 1.5317 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -1.1686 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.3421 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 0.4786 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -1.0195 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.8096 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 1.2206 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -1.5761 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.6900 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -0.6841 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 1.5496 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.1124 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 1.2760 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.0326 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 3.3268 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -3.7533 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 1.8049 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 2.5736 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -2.1302 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 2.0957 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -0.2155 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -2.1363 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 3.2976 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 2.9515 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 4.3653 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -3.9817 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -4.6925 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -3.2915 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 2.2884 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 0.8844 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 2.4853 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 159238 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.28 10 0.08 11 0.08 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.36 4 -0.36 5 -0.53 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 9 rings 6 6 8 10 11 12 13 rings 6 7 9 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00026E0600000001 > <PUBCHEM_MMFF94_ENERGY> 74.8256 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.805 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198316582374164264 10382601 240 17908442268175884217 10411042 1 17762617691438019046 10493431 412 18342465811654477897 10608611 8 18342452673317623752 10616163 171 18268431407378906206 10967382 1 18338795718886310182 1100329 8 18121784087100484251 11132069 177 18341325622159254744 11578080 2 16627701746197330171 12173636 292 18338511933048636468 12403814 3 18260828163707484945 12553582 1 17690003761748929766 13140716 1 18338803291040247355 13380535 76 18343017761906367166 13583140 156 16877932811398509920 138480 1 16969985857769221523 14790565 3 18268160755314249160 15042514 8 18408605868144464434 15196674 1 18412824685865075696 15309172 13 18338803290787078641 15442244 35 18338510838438591602 15490181 7 17978229353106029191 16945 1 18049998888129970687 17804303 29 18413109438186565974 18186145 218 18270400477863611412 193761 8 17761211420270487141 19591789 44 18050572841779171726 19868273 325 18337386157816924020 20510252 161 18343582936526007097 20739085 24 18120121432066657545 21029758 11 18270953669835946021 21029758 27 18261117434360678077 21041028 32 17833562566918272299 21267235 1 18411425046133486390 21501502 16 18412822499758312070 21524375 3 18200026231664029655 21731228 192 18340779143389440043 2334 1 18411418423346319191 23402539 116 18270951436300192519 23557571 272 18200324328660022252 23559900 14 18272931601640237430 238 59 17399201198281555117 2748010 2 18410862027539423919 335352 9 18268711606665609382 350125 39 18050010995722100716 5104073 3 18412542111540242546 54173680 148 18265895950402284426 58807428 26 18338234843212371147 69090 78 18412259502148793872 7364860 26 17763182440787123287 81228 2 18267006439892349779 8809292 202 18336826519410271738 90316 7 18116129173939221888 9709674 26 18343304790560914166 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 6.48 3.62 0.78 3.6 1.13 -0.06 -1.4 -1.03 -2.19 0.1 -0.34 -0.23 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 847.809 > <PUBCHEM_SHAPE_VOLUME> 208.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024647: beta-Pyrufuran
