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Showing structure for FDB022991 (3-Methylsalicylic acid)
6738 -OEChem-09032120283D 19 19 0 0 0 0 0 0 0999 V2000 -0.1009 -2.0304 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 0.7921 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -1.2203 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -0.2979 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -0.7038 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 0.2459 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.0579 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.6017 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 2.0078 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 -1.2992 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -0.1538 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 1.3911 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 2.3650 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 3.0632 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 -1.9930 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -1.8656 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.8236 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -2.1616 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 0.5151 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 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 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6738 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 0.14 11 0.63 12 0.15 13 0.15 14 0.15 18 0.45 19 0.5 2 -0.65 3 -0.57 4 -0.14 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 5 6 7 8 9 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> 4 > <PUBCHEM_CONFORMER_ID> 00001A5200000002 > <PUBCHEM_MMFF94_ENERGY> 32.2121 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18338506534216489089 12423570 1 11461468169457296401 12524768 44 18267583687754826626 12897270 3 18338233756548390301 14325111 11 18411418384422705040 16945 1 18267588098670506325 193761 8 17905325131009643803 19973954 147 18340770351580913248 20871998 184 18272370888378392551 20871998 22 18339654441773295375 21040471 1 17976539412208131285 23552423 10 18260272910498540230 23559900 14 17838338481069651078 241688 4 18409731759508572481 2748010 2 18410573963718877821 369184 2 18272929397261763472 5084963 1 18272655640335911643 5255222 1 17976259032532405724 66348 1 18194119603559672159 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 3.64 2.02 0.63 0.82 0.19 0 -0.81 0.16 -0.54 -0.06 0.05 0.02 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 441.312 > <PUBCHEM_SHAPE_VOLUME> 117.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022991 (3-Methylsalicylic acid)