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Showing structure for T3D2455: Ibotenic acid
6603885 -OEChem-10171907153D 17 17 0 1 0 0 0 0 0999 V2000 -0.5027 -0.8421 0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 1.7751 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 -0.1938 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 0.5981 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -1.5397 -1.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -0.6035 1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -0.1767 -0.8312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2326 -0.1392 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 0.4983 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 0.1952 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 0.4284 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 0.3903 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 1.1004 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.5162 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.9559 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -1.0102 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 2.1617 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6603885 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 14 6 15 5 4 2 11 8 9 3 13 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.11 10 0.62 11 0.66 13 0.15 14 0.36 15 0.36 16 0.37 17 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 -0.39 7 0.47 8 -0.06 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 2 3 11 anion 5 1 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0064C46D00000001 > <PUBCHEM_MMFF94_ENERGY> 13.1944 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.655 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17604159215384542577 12897270 3 12967129458015730840 12932764 1 17894351081382836527 15310529 11 17346313765799174893 19973954 147 18271534087068244001 20645464 45 18259985989381887953 21040471 1 17313391084701926439 21293036 1 14117507766679261129 23552423 10 14619974594663102261 29004967 10 18272095980306372423 3248919 1 18273496767058194803 369184 2 18040427823998835249 5084963 1 17346607334992301974 8030462 33 16486984985211266299 > <PUBCHEM_SHAPE_MULTIPOLES> 192.94 4.34 1.16 1.05 1.55 0.11 -0.02 0.93 -0.58 -0.7 0.13 -0.19 -0.23 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 399.252 > <PUBCHEM_SHAPE_VOLUME> 110.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2455: Ibotenic acid