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Showing structure for FDB008405 (delta-Methylionone)
5372195 -OEChem-09042104003D 37 37 0 0 0 0 0 0 0999 V2000 4.1786 0.3498 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -1.1732 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.7325 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -0.0266 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 0.6429 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 1.6802 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 1.2571 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -1.6214 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -2.4001 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.4096 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 2.4264 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 0.2749 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 1.5850 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -0.2724 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -1.5806 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -0.7118 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -1.4616 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 0.9080 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 0.6462 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 1.9175 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 2.6021 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -2.3847 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -2.0561 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -0.7847 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -2.1073 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -2.9404 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -3.1236 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -1.3382 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 3.1331 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 2.1604 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 3.0096 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 2.4294 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.7696 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 1.5278 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.5051 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 -2.3938 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -1.8085 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5372195 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 -0.15 11 0.14 12 -0.12 13 0.14 14 0.49 15 0.06 2 0.14 28 0.15 4 -0.14 6 0.14 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0051F92300000001 > <PUBCHEM_MMFF94_ENERGY> 48.3951 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18340476782055398887 10130415 120 18411702114251848105 11680986 33 18125434465541176921 12932764 1 18059856216147574274 13024252 1 18040154037314381683 13083527 12 16622882612301922974 13380535 76 18340769226104393935 14115302 16 18115030821830601511 14144814 61 18335140864947166594 14993402 34 18261955145956298044 15442244 35 18263643966279090634 15669948 3 18343861126037514878 15775835 57 18113903714811303149 15852999 172 16702303433931935710 16945 1 18335715905175581673 18511873 20 18335417945992933325 18619055 16 18408886264867839484 20510252 161 18201160944743777640 20645476 183 18187097156000512719 20871998 184 18202569462093555343 21267235 1 18336838523827851418 21501502 16 18196937884059207173 21524375 3 18053661378552829601 22802520 49 18122625217537245785 232386 152 18341335577861642580 2334 1 18124315162297814880 23402539 116 18058999593278362645 23419403 2 16540091486958984976 23463225 33 18336547118812704398 23552423 10 18118123795104963748 23557571 272 18131359630782275944 23559900 14 18271802398724196384 2748010 2 17836078245285282297 3312278 4 18335708286024996002 34934 24 18411412934404657568 4175511 318 18335699416711821277 53812654 25 18343012281343312072 69090 78 18272644619666081951 7364860 26 18126564750419984384 74978 22 18259987106236954182 81228 2 18129395820936118056 8809292 202 18336550524547755507 90525 40 18341898471737908862 9709674 26 18341618096674057862 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 5.81 2.41 1 4.15 0.09 -0.21 -0.65 -0.32 -0.75 0.37 -0.09 -0.22 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 609.131 > <PUBCHEM_SHAPE_VOLUME> 178.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008405 (delta-Methylionone)
