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Showing structure for FDB008730 (Guaicyl acetate)
61155 -OEChem-09042104143D 22 22 0 0 0 0 0 0 0999 V2000 1.2369 -0.1196 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 1.9141 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -0.9063 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.3103 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 0.7101 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -1.5392 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 0.5020 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -1.7475 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -0.7269 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -0.4661 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 2.9105 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -0.2209 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -2.3385 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 1.2922 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -2.7042 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 -0.8891 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.1623 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 3.8080 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 2.5680 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 0.8373 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -0.4861 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.8431 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61155 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 15 10 13 16 9 5 3 7 17 6 4 14 12 18 1 11 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.23 10 0.66 11 0.28 12 0.06 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.36 3 -0.57 4 0.08 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000EEE300000002 > <PUBCHEM_MMFF94_ENERGY> 43.5565 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17402897120539440789 12423570 1 12147494666804780291 12716758 59 18052259501211415430 12897270 3 18411138013416217358 13024252 1 17675928677009223659 14614273 12 17898280611307517261 15490181 7 17547018428938405817 161256 15 17828770882396166307 16945 1 18338241457398430103 193761 8 17544750136819432619 19837323 101 18122915221918190065 20201158 50 18341891900580442102 20711985 344 18196948685754101154 21061003 4 18272098248165233946 22213442 358 18195807590237186534 22802520 49 18055928592761443262 23402539 116 18339626868067281654 23552423 10 17679865091908670543 23557571 272 18413116060852069662 23559900 14 18337380562228957018 2748010 2 17755009036935317407 353137 74 18190173482181894333 4369600 1 18336811048837461507 4663303 62 17982447406054060265 7364860 26 17909549802523195241 81228 2 18339373945817052400 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 4.01 2.27 0.9 2.59 1.97 -0.09 -1.62 -0.38 -0.75 0.42 0.16 -0.08 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 471.835 > <PUBCHEM_SHAPE_VOLUME> 131.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008730 (Guaicyl acetate)