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Showing structure for FDB029984 (4-Hydroxyhippuric acid)
151012 -OEChem-09042100593D 23 23 0 0 0 0 0 0 0999 V2000 -1.0101 1.6678 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -0.4834 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -0.2150 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -0.1530 -0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.5917 0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 0.2526 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 0.5100 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 1.2561 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -0.9981 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -0.4952 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 1.0087 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -1.2454 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -0.2421 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -0.2713 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 2.2358 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.7971 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.5072 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 0.3347 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -1.4399 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.7983 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -2.2194 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 0.3194 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -0.0692 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151012 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 9 5 4 7 10 2 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.36 11 -0.15 12 -0.15 13 0.08 14 0.66 15 0.15 16 0.15 17 0.37 2 -0.53 20 0.15 21 0.15 22 0.45 23 0.5 3 -0.65 4 -0.57 5 -0.73 6 0.09 7 0.54 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 14 anion 6 6 8 9 11 12 13 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> 5 > <PUBCHEM_CONFORMER_ID> 00024DE400000001 > <PUBCHEM_MMFF94_ENERGY> 30.8305 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 15792553189942592191 11401426 45 18334011718292922578 11471102 20 18334015016637953644 12251169 10 10519983768462193889 14252887 29 10951780676735751908 14576447 43 18412541020286524998 14911166 2 18260552229575819498 14943859 89 14707208816328930449 14993402 34 18272934933553833334 15775835 57 7997967972866115979 18186145 218 17894347795790922961 200 152 18341894082318034520 20201158 50 18260551116815429627 20361792 2 17846771936363248725 20645477 70 18114180787679092458 20671657 53 18408887308813885300 21119208 17 18408324392972178551 22485316 2 16702304537680384310 23402539 116 18201721721723113636 23402655 69 18261107444145441421 23557571 272 16917074326173084488 23559900 14 18337112367206599616 25 1 17676482830832706243 2748010 2 17975992173677361858 4028521 119 16226034583983420023 42 15 12751242505933180775 57096353 35 18339375123012533916 > <PUBCHEM_SHAPE_MULTIPOLES> 259.66 8.29 1.25 0.97 3.48 0.17 0.12 -1.25 2.62 -0.69 -0.18 0.61 0.06 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 540.432 > <PUBCHEM_SHAPE_VOLUME> 147.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029984 (4-Hydroxyhippuric acid)