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Showing structure for FDB029772 (4-hydroxy-3-methoxybenzoic acid ethyl ester)
12038 -OEChem-10012103373D 26 26 0 0 0 0 0 0 0999 V2000 -2.7046 0.2012 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -1.0882 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 1.6656 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -1.9439 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -0.1106 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -0.3072 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -0.9001 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.2716 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 1.0750 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 1.8644 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -0.7286 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -0.2861 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 0.8831 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -1.5962 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.9787 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.9255 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 2.9423 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -0.7978 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -0.9903 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 0.5460 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 1.4156 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 1.6049 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -2.2398 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -0.7764 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -2.1910 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 2.6256 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12038 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 18 8 9 24 10 23 25 13 6 20 12 22 2 16 15 11 21 3 7 5 14 4 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 -0.15 11 0.63 12 0.28 14 0.28 15 0.15 16 0.15 17 0.15 2 -0.36 26 0.45 3 -0.53 4 -0.57 5 0.09 6 0.08 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00002F0600000001 > <PUBCHEM_MMFF94_ENERGY> 43.9192 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18411698772677666482 10608611 8 18339923843829039065 11471102 20 18411134740698545629 12251169 10 18341327825424574050 13922767 16 18343018870144839153 14115302 16 17604163552990736398 14144814 61 18342182184745781097 14178342 30 17979619449325510386 14325111 11 18411983602556539669 14897335 6 18342175622051538037 15196674 1 18411419523100676429 15375462 189 18040989592868379890 15442244 35 18411982442588491049 16945 1 18268716021765388806 18186145 218 17822286894659929367 18511873 20 18411699876843055011 20645477 70 18411700980412520311 20871998 22 18198909102439355086 212847 35 18272090483302440073 21501502 16 18339919445471265839 21501925 9 18412256212594137986 23402539 116 18131059395351253005 23402655 69 18273212002543022893 23463225 33 18411136935326496566 23552423 10 18191308375866208516 23559900 14 18202285810069520436 2748010 2 18339646757981753582 34934 24 18341609373558127508 5104073 3 18411703209959204187 53812653 166 18200028594065139968 69090 78 18341890810096442959 7364860 26 18343021121034853704 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 7.68 1.88 0.67 6.68 0.18 -0.05 -0.37 -1.04 -1.18 -0.07 -0.18 -0.08 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 545.104 > <PUBCHEM_SHAPE_VOLUME> 153.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029772 (4-hydroxy-3-methoxybenzoic acid ethyl ester)