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Showing structure for CHEM024156: gamma-Pyrufuran
185310 -OEChem-03242321083D 35 37 0 0 0 0 0 0 0999 V2000 0.7633 -1.6444 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 2.8140 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -2.4756 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -0.4679 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 2.1321 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -0.8286 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.5006 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 0.4457 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -0.8043 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.8888 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 1.5103 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.1811 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -0.1612 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 1.1615 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 1.3778 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -1.3678 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 0.9257 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -0.4235 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 3.6252 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -3.4363 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -0.8133 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 2.4303 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -2.4175 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 1.6483 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 1.7308 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 3.1884 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 3.7551 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 4.6074 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -4.2864 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -3.7954 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -3.0259 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 -0.0063 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -0.9741 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.7384 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -0.0563 -0.2264 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 18 1 0 0 0 0 6 35 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 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 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 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 185310 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <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 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.36 35 0.45 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> 13 > <PUBCHEM_CONFORMER_ID> 0002D3DE00000002 > <PUBCHEM_MMFF94_ENERGY> 76.8723 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.879 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268688569247154250 10411042 1 18121784090805263890 10616163 171 18410296921560503254 10967382 1 18409731780846122226 1100329 8 18338238296777364555 11132069 177 18337386157837932184 11578080 2 17057515131025144731 11680986 33 18123465253026787905 12011746 2 18409725171250137135 12173636 292 18194681462739457420 12553582 1 18411131476386354443 12788726 201 18335698304547270354 13027679 85 18411140281222460929 13140716 1 18337397135890495946 13583140 156 14620515571421483347 138480 1 15527989453069884480 13862211 1 18410007762792127131 14790565 3 18338526252971098705 15042514 8 18409172112211266170 15196674 1 18409167692974508180 15442244 35 18119528731038021218 16752209 62 18334847286546874507 16945 1 18266457783932954833 17804303 29 18411141303714489916 19591789 44 18410293597070784139 200 152 18413384332582386700 20510252 161 18269838622847412384 20775438 99 17049035749192511647 21029758 11 18412821413195221017 21029758 27 18187937204728241373 21267235 1 18336274491310614850 221490 88 17831583441619513491 2334 1 18192998333880905650 23402539 116 18343577430604754407 23419403 2 17036077970061490228 23557571 272 18272657831286249372 23558518 356 18048047271980600928 23559900 14 18339640165702956168 2748010 2 16318101442478656458 335352 9 18409730681777528519 34934 24 18337103583202114930 350125 39 17977390425807863056 352729 6 18121497955972763417 474 4 17023760047170238860 5104073 3 18409167680226672808 559249 180 18188766120779731866 69090 78 18411135844294384291 7364860 26 17980483691245568201 8809292 202 18261397792519525226 9709674 26 18341057328542833038 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 7.74 3.35 0.71 4.37 1.03 -0.01 -2.3 -1.06 -1.81 0.25 -0.2 0.03 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.377 > <PUBCHEM_SHAPE_VOLUME> 216.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024156: gamma-Pyrufuran
