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Showing structure for FDB021211 (6-Methoxy-alpha-pyrufuran)
441795 -OEChem-03252310573D 38 40 0 0 0 0 0 0 0999 V2000 0.8779 -1.2578 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 2.8972 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -2.5946 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -0.9740 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -1.7729 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 1.7287 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 0.7347 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 0.9466 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -0.6301 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -0.3042 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 1.5473 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -1.2510 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.4237 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.9511 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 2.0582 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.5313 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.8609 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.5878 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 3.7184 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -3.4502 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -1.9699 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -1.8711 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 3.0555 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 2.7135 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 0.5304 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 1.1570 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 3.4225 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 3.6645 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 4.7523 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 -4.4104 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -3.6259 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -3.0373 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -1.8606 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -1.8618 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -2.9662 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 -2.9249 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 -1.3091 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 -1.5767 -0.7992 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 16 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 26 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 23 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 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 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441795 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 8 7 3 2 5 > <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 0.28 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.36 4 -0.36 5 -0.36 6 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 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> 22 > <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> 0006BDC300000001 > <PUBCHEM_MMFF94_ENERGY> 88.7422 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410855486061996075 10616163 171 18266746964028558902 10967382 1 18265616657184174272 1100329 8 18338798901415313953 11578080 2 17344616265521460186 12403259 226 18412257329191228520 12553582 1 18122908895442048811 13140716 1 18337963307211866009 13583140 156 14548468972383964038 138480 1 15672386120406881769 14790565 3 18268437824229533649 15042514 8 18409171004399795707 15196674 1 18409167709779538636 15442244 35 18336547123439831712 15536298 74 18411138052413612880 16752209 62 18335126566848284763 16945 1 18338526230983948564 17492 89 18409449180820712282 17804303 29 18410859824310793756 19591789 44 18410293635778308763 20510252 161 18341614797822436225 20775438 99 17047905438401559999 21029758 11 18340764970350901221 21267235 1 18336274508495817266 21501502 16 18410016537346794988 221490 88 18334584568183027370 2334 1 18265618877582000584 23366157 5 17967816085429207004 23402539 116 18343295985840728751 23557571 272 18272099343703927196 23558518 356 18335148540006680512 23559900 14 18412257320991359264 238 59 16597557144636927389 2748010 2 18266743656518268181 335352 9 18264770965175477852 34934 24 18194398020583146926 350125 39 18265057937763542256 352729 6 18338519625477143665 4214541 1 18409167684452859498 5104073 3 18410013230195571736 7364860 26 17692533725135039953 9709674 26 18410017658407248710 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 7.9 3.81 0.7 4.12 0.77 0 -3.53 -0.33 -1.42 0.11 -0.1 0.04 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 921.172 > <PUBCHEM_SHAPE_VOLUME> 228.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021211 (6-Methoxy-alpha-pyrufuran)
