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Showing structure for FDB021210 (6-Hydroxy-alpha-pyrufuran)
10424294 -OEChem-03242300203D 35 37 0 0 0 0 0 0 0999 V2000 0.9841 -1.5068 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 2.8894 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -2.5782 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 -0.7113 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 1.9781 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -2.3286 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.6054 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 0.6691 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -0.7479 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -0.6500 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 1.5434 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -1.2405 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.2900 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 1.0780 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 1.6970 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -1.0240 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.3515 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.0141 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 3.5124 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -3.3434 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -0.9177 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 2.7426 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 2.1377 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -0.2124 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 1.4915 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 4.5602 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 3.0339 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 3.4753 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -2.3569 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -3.6506 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -4.2442 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -2.7872 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -1.7332 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.1932 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -0.0036 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10424294 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.28 10 0.14 11 0.08 12 0.08 13 0.08 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.45 29 0.45 3 -0.36 4 -0.36 5 -0.53 6 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 7 9 11 12 13 14 rings 6 8 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 8 > <PUBCHEM_CONFORMER_ID> 009F0FE600000002 > <PUBCHEM_MMFF94_ENERGY> 76.9302 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.879 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411694392212107036 10616163 171 18338237197250243806 108231 29 18412543240900590129 10967382 1 18410854403829990158 1100329 8 16896802363634806899 11578080 2 16914243263909282443 12553582 1 18339636857918391486 12788726 201 18410573959814307480 13027679 85 18269553999934207357 13140716 1 18267027163431462313 138480 1 15601456625351780009 14787075 74 18042971075829500315 14790565 3 18410582764656149441 15196674 1 18410291380630133196 15442244 35 18266737974925446954 15475509 84 17836679639876339979 16945 1 18266173027490466781 17492 89 18337670806833138290 17804303 29 18339927009235572334 19591789 44 18409449163614099043 20510252 161 18341049627307482817 20739085 24 18192740915248395001 21029758 11 18342167908433017605 21029758 27 18260555571139646701 21267235 1 18409737270083527318 21501502 16 18411982425672340020 221490 88 18337676317533972742 2334 1 18411134727945525493 23402539 116 18271516559570187183 23557571 272 18342749532978004300 23558518 356 18194130624635859136 23559900 14 18269828740892412002 2748010 2 18197493133178211588 335352 9 18194680358958930980 34934 24 18339636870972306318 350125 39 18266746770633620164 352729 6 18124027932101961325 5104073 3 18410571743484667000 7364860 26 17836925976971246329 81228 2 18339939133569604608 8809292 202 18335421321953694770 9709674 26 18412546509502824678 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 7.08 3.51 0.76 1.75 0.57 0.12 -1.62 0.41 -0.99 0.86 -0.29 0.08 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.446 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021210 (6-Hydroxy-alpha-pyrufuran)
