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Showing structure for FDB022047 (3-Hydroxyphenylacetic acid)
12122 -OEChem-09232115503D 19 19 0 0 0 0 0 0 0999 V2000 -2.8733 1.7567 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.3120 -0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 0.3227 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.2526 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -0.0735 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.8494 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -1.5223 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.6816 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -1.6902 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -0.5881 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.2043 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.7583 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.9751 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.8423 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -2.3887 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.6788 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.7323 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 1.4580 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 0.4922 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12122 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 14 9 5 17 4 7 16 10 6 12 13 3 8 15 2 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.53 10 -0.15 11 0.66 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 19 0.5 2 -0.65 3 -0.57 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 12 > <PUBCHEM_CONFORMER_ID> 00002F5A00000001 > <PUBCHEM_MMFF94_ENERGY> 20.9321 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340206405052446643 124424 183 17917710167650596038 12932764 1 17775566476653145062 13024252 1 13551182295312210071 13839132 238 18271250408736056125 14325111 11 18410858733072602558 15219456 202 18202011988466374014 15775835 57 18260830362804223512 16945 1 18337681909418017855 19422 9 17894353302255565826 20645464 45 18130795554887864862 20653085 51 16415758634880604617 20871998 184 18270126849702876207 21040471 1 18336557001643190031 22445834 79 17676480653347538818 23235685 24 18411417271920758421 23402539 116 18340759434201321703 23552423 10 17463702244022464269 2748010 2 18191885422271820383 369184 2 17917428756592135583 5084963 1 18130797801150485742 53812653 166 18271249326615339553 54338 74 18115299124205951191 6333449 129 18343582949674672367 75552 356 18335140929081512614 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 4.74 1.49 0.88 2.97 0.15 -0.1 -1.14 -0.62 -1.36 -0.02 0.42 -0.02 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 433.88 > <PUBCHEM_SHAPE_VOLUME> 118.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022047 (3-Hydroxyphenylacetic acid)